MiMeDB: Showing metabocard for 2-Octaprenylphenol (MMDBc0029798)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:42:05 UTC

Update Date

2022-08-31 17:17:23 UTC

MiMeDB ID

MMDBc0029798

Metabolite Identification

Common Name

2-Octaprenylphenol

Description

2-octaprenylphenol belongs to the class of Tetraterpenes. These are terpene molecules containing 10 consecutively linked isoprene units. (inferred from compound structure)2-octaprenylphenol is invovled in Ubiquinone and other terpenoid-quinone biosynthesis, and Biosynthesis of secondary metabolites. (KEGG)Octaprenylphenol is the CoQ biosynthetic intermediate found to accumulate in E. Coli. (PMID 10960098 )

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231216472D          

 47 47  0  0  0  0            999 V2000
   12.8605   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0304080
     RDKit          3D
2-octaprenylphenol
117117  0  0  0  0  0  0  0  0999 V2000
   15.1425   -0.4474   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2413    0.7489   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6100    1.8355    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964    0.8435   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2378    2.0193   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9201    1.6968   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1140    0.7765   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4774   -0.6339   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237    1.2065   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.4047   -2.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911    0.1886   -1.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8501   -0.5349   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.0085    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744   -1.7400   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368   -2.4453    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -2.8648    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -1.8671    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -0.7504    2.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -1.9293    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -0.9770    1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -0.2781    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    0.6225    1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    1.7390    2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949    0.4484    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679    1.3710    1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    0.6850    2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -0.2149    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8537   -1.0651    2.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -0.3389    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -1.3097    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278   -0.5948   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9765   -1.6310   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4544   -2.7111   -1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2516   -1.5097   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2276   -2.4974   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3146   -1.7483   -2.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9223   -0.8179   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5329   -1.4043    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9379    0.5014   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500    1.3587   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7057    2.1481   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0004    1.7485   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1070    2.4421   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9953    3.5692   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7202    3.9968   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6108    3.2780   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3217    3.7124   -1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9287   -1.2092   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8924   -0.9179   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1926   -0.1654   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7803    2.0089    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7754    2.8086   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5534    1.5524    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8334    0.0522   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0244    2.4491   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7829    2.8236   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3553    2.6685   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390    1.3212    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5204   -1.2225   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2057   -1.0599   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7558   -0.8411   -2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422    2.2412   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4303   -0.5975   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    0.9097   -3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -0.3758   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624    1.2187   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -0.4693    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835    0.0169    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919    1.1032    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -2.2190   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714   -3.4198    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867   -1.9705    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -3.6613    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942   -3.4685    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    0.2128    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -0.7627    3.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092   -0.7382    3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -2.7340    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -1.5342    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -0.2089    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -1.0552    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    0.2652    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    1.7127    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    2.7216    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    1.5794    3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -0.3656    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    1.8387    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    2.2156    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1014    0.8721    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1264    2.1283   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2264    4.5431   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
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 14 15  1  0
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M  END


  Mrv0541 02231216472D          

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  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
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  7  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0029798

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+

> <INCHI_KEY>
VUNQJPPPTJIREN-CMAXTTDKSA-N

> <FORMULA>
C46H70O

> <MOLECULAR_WEIGHT>
639.0474

> <EXACT_MASS>
638.542666862

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
85.73086408456604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol

> <ALOGPS_LOGP>
10.01

> <JCHEM_LOGP>
15.016247418666664

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.33350106421597

> <JCHEM_PKA_STRONGEST_BASIC>
-6.008584217695039

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
218.8999

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octaprenylphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304080
     RDKit          3D
2-octaprenylphenol
117117  0  0  0  0  0  0  0  0999 V2000
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   -1.3765   -0.3656    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    1.8387    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    2.2156    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.1408    3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    1.5145    3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120   -0.9361    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -2.1471    2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -0.7581    4.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464    0.2232    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -1.9645   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -1.9846    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -0.0591   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493    0.1795    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392   -2.4266   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913   -2.8185   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -3.6640   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5645   -0.6873   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849   -3.3072   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7090   -2.9595   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0624   -2.5273   -2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8957   -1.2171   -2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7398   -2.4839    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8002   -1.3873    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5221   -0.9770    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4958    0.9407   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7495    0.8484    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7645    2.1328    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1014    0.8721    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1264    2.1283   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8257    4.1490   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5788    4.8708   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2264    4.5431   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 41  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 18 75  1  0
 18 76  1  0
 18 77  1  0
 19 78  1  0
 20 79  1  0
 20 80  1  0
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 23 83  1  0
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 25 87  1  0
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 26 89  1  0
 26 90  1  0
 28 91  1  0
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 29 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 33 99  1  0
 33100  1  0
 33101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 36106  1  0
 38107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 42113  1  0
 43114  1  0
 44115  1  0
 45116  1  0
 47117  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      24.006  38.500   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006  36.960   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.340  36.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.673  36.190   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673  34.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339  33.880   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339  32.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  31.570   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  31.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005  30.030   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672  29.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672  27.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  26.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338  26.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  25.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  24.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.671  22.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671  20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.671  17.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END

COMPND    HMDB0304080
HETATM    1  C1  UNL     1      15.143  -0.447  -0.812  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.241   0.749  -0.637  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.610   1.836   0.296  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.096   0.843  -1.328  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.238   2.019  -1.136  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.920   1.697  -0.522  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.114   0.777  -1.332  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.477  -0.634  -1.630  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.924   1.206  -1.810  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.023   0.405  -2.626  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.691   0.189  -1.951  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.850  -0.535  -0.658  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.587   0.009   0.484  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.274  -1.740  -0.503  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.437  -2.445   0.765  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.229  -2.865   1.498  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.276  -1.867   1.952  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.563  -0.750   2.877  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.993  -1.929   1.529  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.956  -0.977   1.928  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.226  -0.278   0.833  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.230   0.622   1.468  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.625   1.739   2.349  1.00  0.00           C  
HETATM   24  C24 UNL     1      -1.095   0.448   1.244  1.00  0.00           C  
HETATM   25  C25 UNL     1      -2.068   1.371   1.900  1.00  0.00           C  
HETATM   26  C26 UNL     1      -3.018   0.685   2.829  1.00  0.00           C  
HETATM   27  C27 UNL     1      -3.936  -0.215   2.131  1.00  0.00           C  
HETATM   28  C28 UNL     1      -4.854  -1.065   2.948  1.00  0.00           C  
HETATM   29  C29 UNL     1      -4.015  -0.339   0.832  1.00  0.00           C  
HETATM   30  C30 UNL     1      -5.004  -1.310   0.264  1.00  0.00           C  
HETATM   31  C31 UNL     1      -6.028  -0.595  -0.571  1.00  0.00           C  
HETATM   32  C32 UNL     1      -6.976  -1.631  -1.100  1.00  0.00           C  
HETATM   33  C33 UNL     1      -6.454  -2.711  -1.949  1.00  0.00           C  
HETATM   34  C34 UNL     1      -8.252  -1.510  -0.757  1.00  0.00           C  
HETATM   35  C35 UNL     1      -9.228  -2.497  -1.247  1.00  0.00           C  
HETATM   36  C36 UNL     1     -10.315  -1.748  -2.007  1.00  0.00           C  
HETATM   37  C37 UNL     1     -10.922  -0.818  -0.994  1.00  0.00           C  
HETATM   38  C38 UNL     1     -11.533  -1.404   0.208  1.00  0.00           C  
HETATM   39  C39 UNL     1     -10.938   0.501  -1.133  1.00  0.00           C  
HETATM   40  C40 UNL     1     -11.550   1.359  -0.099  1.00  0.00           C  
HETATM   41  C41 UNL     1     -12.706   2.148  -0.578  1.00  0.00           C  
HETATM   42  C42 UNL     1     -14.000   1.749  -0.239  1.00  0.00           C  
HETATM   43  C43 UNL     1     -15.107   2.442  -0.656  1.00  0.00           C  
HETATM   44  C44 UNL     1     -14.995   3.569  -1.431  1.00  0.00           C  
HETATM   45  C45 UNL     1     -13.720   3.997  -1.788  1.00  0.00           C  
HETATM   46  C46 UNL     1     -12.611   3.278  -1.354  1.00  0.00           C  
HETATM   47  O1  UNL     1     -11.322   3.712  -1.716  1.00  0.00           O  
HETATM   48  H1  UNL     1      14.929  -1.209  -0.029  1.00  0.00           H  
HETATM   49  H2  UNL     1      14.892  -0.918  -1.782  1.00  0.00           H  
HETATM   50  H3  UNL     1      16.193  -0.165  -0.686  1.00  0.00           H  
HETATM   51  H4  UNL     1      13.780   2.009   0.998  1.00  0.00           H  
HETATM   52  H5  UNL     1      14.775   2.809  -0.246  1.00  0.00           H  
HETATM   53  H6  UNL     1      15.553   1.552   0.845  1.00  0.00           H  
HETATM   54  H7  UNL     1      12.833   0.052  -2.047  1.00  0.00           H  
HETATM   55  H8  UNL     1      12.024   2.449  -2.160  1.00  0.00           H  
HETATM   56  H9  UNL     1      12.783   2.824  -0.564  1.00  0.00           H  
HETATM   57  H10 UNL     1      10.355   2.669  -0.372  1.00  0.00           H  
HETATM   58  H11 UNL     1      11.039   1.321   0.537  1.00  0.00           H  
HETATM   59  H12 UNL     1       9.520  -1.223  -1.425  1.00  0.00           H  
HETATM   60  H13 UNL     1      11.206  -1.060  -0.902  1.00  0.00           H  
HETATM   61  H14 UNL     1      10.756  -0.841  -2.656  1.00  0.00           H  
HETATM   62  H15 UNL     1       8.642   2.241  -1.556  1.00  0.00           H  
HETATM   63  H16 UNL     1       8.430  -0.598  -2.936  1.00  0.00           H  
HETATM   64  H17 UNL     1       7.778   0.910  -3.612  1.00  0.00           H  
HETATM   65  H18 UNL     1       5.985  -0.376  -2.598  1.00  0.00           H  
HETATM   66  H19 UNL     1       6.262   1.219  -1.771  1.00  0.00           H  
HETATM   67  H20 UNL     1       8.534  -0.469   0.720  1.00  0.00           H  
HETATM   68  H21 UNL     1       6.883   0.017   1.368  1.00  0.00           H  
HETATM   69  H22 UNL     1       7.792   1.103   0.337  1.00  0.00           H  
HETATM   70  H23 UNL     1       5.689  -2.219  -1.280  1.00  0.00           H  
HETATM   71  H24 UNL     1       6.971  -3.420   0.487  1.00  0.00           H  
HETATM   72  H25 UNL     1       7.187  -1.971   1.444  1.00  0.00           H  
HETATM   73  H26 UNL     1       4.697  -3.661   0.894  1.00  0.00           H  
HETATM   74  H27 UNL     1       5.594  -3.468   2.393  1.00  0.00           H  
HETATM   75  H28 UNL     1       4.381   0.213   2.362  1.00  0.00           H  
HETATM   76  H29 UNL     1       3.907  -0.763   3.778  1.00  0.00           H  
HETATM   77  H30 UNL     1       5.609  -0.738   3.244  1.00  0.00           H  
HETATM   78  H31 UNL     1       2.722  -2.734   0.854  1.00  0.00           H  
HETATM   79  H32 UNL     1       1.164  -1.534   2.517  1.00  0.00           H  
HETATM   80  H33 UNL     1       2.315  -0.209   2.647  1.00  0.00           H  
HETATM   81  H34 UNL     1       0.697  -1.055   0.239  1.00  0.00           H  
HETATM   82  H35 UNL     1       1.876   0.265   0.134  1.00  0.00           H  
HETATM   83  H36 UNL     1       1.726   1.713   2.571  1.00  0.00           H  
HETATM   84  H37 UNL     1       0.349   2.722   1.894  1.00  0.00           H  
HETATM   85  H38 UNL     1       0.146   1.579   3.340  1.00  0.00           H  
HETATM   86  H39 UNL     1      -1.377  -0.366   0.604  1.00  0.00           H  
HETATM   87  H40 UNL     1      -2.703   1.839   1.092  1.00  0.00           H  
HETATM   88  H41 UNL     1      -1.534   2.216   2.381  1.00  0.00           H  
HETATM   89  H42 UNL     1      -2.476   0.141   3.649  1.00  0.00           H  
HETATM   90  H43 UNL     1      -3.580   1.515   3.363  1.00  0.00           H  
HETATM   91  H44 UNL     1      -5.912  -0.936   2.682  1.00  0.00           H  
HETATM   92  H45 UNL     1      -4.536  -2.147   2.912  1.00  0.00           H  
HETATM   93  H46 UNL     1      -4.745  -0.758   4.003  1.00  0.00           H  
HETATM   94  H47 UNL     1      -3.446   0.223   0.118  1.00  0.00           H  
HETATM   95  H48 UNL     1      -4.408  -1.965  -0.435  1.00  0.00           H  
HETATM   96  H49 UNL     1      -5.431  -1.985   1.004  1.00  0.00           H  
HETATM   97  H50 UNL     1      -5.576  -0.059  -1.429  1.00  0.00           H  
HETATM   98  H51 UNL     1      -6.549   0.179   0.025  1.00  0.00           H  
HETATM   99  H52 UNL     1      -5.439  -2.427  -2.336  1.00  0.00           H  
HETATM  100  H53 UNL     1      -7.091  -2.819  -2.847  1.00  0.00           H  
HETATM  101  H54 UNL     1      -6.305  -3.664  -1.398  1.00  0.00           H  
HETATM  102  H55 UNL     1      -8.565  -0.687  -0.119  1.00  0.00           H  
HETATM  103  H56 UNL     1      -8.785  -3.307  -1.826  1.00  0.00           H  
HETATM  104  H57 UNL     1      -9.709  -2.959  -0.353  1.00  0.00           H  
HETATM  105  H58 UNL     1     -11.062  -2.527  -2.312  1.00  0.00           H  
HETATM  106  H59 UNL     1      -9.896  -1.217  -2.875  1.00  0.00           H  
HETATM  107  H60 UNL     1     -11.740  -2.484   0.005  1.00  0.00           H  
HETATM  108  H61 UNL     1     -10.800  -1.387   1.042  1.00  0.00           H  
HETATM  109  H62 UNL     1     -12.522  -0.977   0.479  1.00  0.00           H  
HETATM  110  H63 UNL     1     -10.496   0.941  -2.011  1.00  0.00           H  
HETATM  111  H64 UNL     1     -11.750   0.848   0.858  1.00  0.00           H  
HETATM  112  H65 UNL     1     -10.764   2.133   0.166  1.00  0.00           H  
HETATM  113  H66 UNL     1     -14.101   0.872   0.364  1.00  0.00           H  
HETATM  114  H67 UNL     1     -16.126   2.128  -0.391  1.00  0.00           H  
HETATM  115  H68 UNL     1     -15.826   4.149  -1.785  1.00  0.00           H  
HETATM  116  H69 UNL     1     -13.579   4.871  -2.391  1.00  0.00           H  
HETATM  117  H70 UNL     1     -11.226   4.543  -2.286  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    4    4
CONECT    3   51   52   53
CONECT    4    5   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8    9    9
CONECT    8   59   60   61
CONECT    9   10   62
CONECT   10   11   63   64
CONECT   11   12   65   66
CONECT   12   13   14   14
CONECT   13   67   68   69
CONECT   14   15   70
CONECT   15   16   71   72
CONECT   16   17   73   74
CONECT   17   18   19   19
CONECT   18   75   76   77
CONECT   19   20   78
CONECT   20   21   79   80
CONECT   21   22   81   82
CONECT   22   23   24   24
CONECT   23   83   84   85
CONECT   24   25   86
CONECT   25   26   87   88
CONECT   26   27   89   90
CONECT   27   28   29   29
CONECT   28   91   92   93
CONECT   29   30   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   34   34
CONECT   33   99  100  101
CONECT   34   35  102
CONECT   35   36  103  104
CONECT   36   37  105  106
CONECT   37   38   39   39
CONECT   38  107  108  109
CONECT   39   40  110
CONECT   40   41  111  112
CONECT   41   42   42   46
CONECT   42   43  113
CONECT   43   44   44  114
CONECT   44   45  115
CONECT   45   46   46  116
CONECT   46   47
CONECT   47  117
END

HMDB0304080
     RDKit          3D
2-octaprenylphenol
117117  0  0  0  0  0  0  0  0999 V2000
   15.1425   -0.4474   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2413    0.7489   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6100    1.8355    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964    0.8435   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2378    2.0193   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9201    1.6968   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1140    0.7765   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4774   -0.6339   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237    1.2065   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.4047   -2.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911    0.1886   -1.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8501   -0.5349   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.0085    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744   -1.7400   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368   -2.4453    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -2.8648    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -1.8671    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -0.7504    2.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -1.9293    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -0.9770    1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -0.2781    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    0.6225    1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    1.7390    2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949    0.4484    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679    1.3710    1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    0.6850    2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -0.2149    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8537   -1.0651    2.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -0.3389    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -1.3097    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278   -0.5948   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9765   -1.6310   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4544   -2.7111   -1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2516   -1.5097   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2276   -2.4974   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3146   -1.7483   -2.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9223   -0.8179   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5329   -1.4043    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9379    0.5014   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500    1.3587   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7057    2.1481   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0004    1.7485   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1070    2.4421   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9953    3.5692   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7202    3.9968   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6108    3.2780   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3217    3.7124   -1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9287   -1.2092   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8924   -0.9179   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1926   -0.1654   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7803    2.0089    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7754    2.8086   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5534    1.5524    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8334    0.0522   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0244    2.4491   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3553    2.6685   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390    1.3212    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5204   -1.2225   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2057   -1.0599   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7558   -0.8411   -2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9850   -0.3758   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624    1.2187   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -0.4693    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835    0.0169    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919    1.1032    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -2.2190   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714   -3.4198    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867   -1.9705    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -3.6613    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942   -3.4685    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    0.2128    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -0.7627    3.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092   -0.7382    3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -2.7340    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -1.5342    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8755    0.2652    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    1.7127    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    2.7216    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    1.5794    3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7029    1.8387    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    2.2156    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.1408    3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4311   -1.9846    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4392   -2.4266   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43114  1  0
 44115  1  0
 45116  1  0
 47117  1  0
M  END

Synonyms

Value	Source
2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-octaenyl]phenol	ChEBI
2-all-trans-Octaprenylphenol	ChEBI
2-Octaprenyl phenol	MeSH

Chemical Formula

C₄₆H₇₀O

Average Molecular Weight

639.0474

Monoisotopic Molecular Weight

638.542666862

IUPAC Name

2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol

Traditional Name

2-octaprenylphenol

CAS Registry Number

42187-47-3

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC=CC=C1O

InChI Identifier

InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+

InChI Key

VUNQJPPPTJIREN-CMAXTTDKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

Polyprenylphenols

Alternative Parents

Substituents

Tetraterpenoid
Polyprenylphenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:40407 )
fatty alcohol (CHEBI:40407 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00023 g/L	ALOGPS
logP	10.01	ALOGPS
logP	15.02	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	218.9 m³·mol⁻¹	ChemAxon
Polarizability	85.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0424269000-322a384a3ef02212506c	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0564-0566590000-3fdff123d279fcc4802b	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o1-5658490000-be2af75495c1da39f687	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000009000-b29cd31348d5378f342a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000009000-14017f8ab990259592e7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-2533249000-d1ebce6dc6c557c1c33f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1300195000-5b71ab74d3b16ccbbcc9	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1213590000-777cdf2ad7e6a1da815a	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a70-2944240000-fd950d84f0c406801d56	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000009000-add616e319ed867b71f8	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-0611139000-66b5db033732fdb2b146	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-2600392000-db60efbad6bdcbb7085e	2021-10-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Phylum	Total species	Hosts and Body Sites	Microbial Links
Proteobacteria	169	Human Feces; Human ; Pig	Unknown; Metabolic reconstruction
Firmicutes	290	Human Feces; Pig ; Human ; Cattle	Metabolic reconstruction
Actinobacteria	114	Human Feces; Human	Metabolic reconstruction
Verrucomicrobia	1	Human	Metabolic reconstruction
Bacteroidetes	73	Human Feces; Human	Metabolic reconstruction
Thaumarchaeota	1	Human Feces	Metabolic reconstruction
Fusobacteria	6	Human Feces; Human	Metabolic reconstruction
Synergistetes	3	Human Feces	Metabolic reconstruction
Euryarchaeota	5	Human Feces; Cattle ; Human	Metabolic reconstruction
Planctomycetes	1	Human Feces	Metabolic reconstruction
Crenarchaeota	1	Human Feces	Metabolic reconstruction
Tenericutes	2	Human Feces	Metabolic reconstruction
Spirochaetes	1	Human Feces	Metabolic reconstruction

Exposure Sources

Source Type	Species	Data Source	Reference	Details
Animal	Eucheuma	FooDB	31437929	details
Animal	Saccharina japonica	FooDB	31437929	details
Animal	Spirulina	FooDB	31437929	details
Animal	Lota lota	FooDB	31437929	details
Animal	Porphyra umbilicalis	FooDB	31437929	details
Animal	Chondrus crispus	FooDB	31437929	details
Animal	Laminaria	FooDB	31437929	details
Animal	Haliotis	FooDB	31437929	details
Animal	Strombidae	FooDB	31437929	details
Animal	Clupea harengus harengus	FooDB	31437929	details
Animal	Undaria pinnatifida	FooDB	31437929	details
Animal	Peprilus triacanthus	FooDB	31437929	details
Animal	Rhodophyta	FooDB	31437929	details
Animal	Myoxocephalus	FooDB	31437929	details
Plant	Luffa aegyptiaca	FooDB	31437929	details
Plant	Anacardium occidentale	FooDB	31437929	details
Plant	Carthamus tinctorius	FooDB	31437929	details
Plant	Rubus occidentalis	FooDB	31437929	details
Plant	Vigna umbellata	FooDB	31437929	details
Plant	Cicer arietinum	FooDB	31437929	details
Plant	Allium fistulosum	FooDB	31437929	details
Plant	Capsicum	FooDB	31437929	details
Plant	Vaccinium alaskaense	FooDB	31437929	details
Plant	Lupinus	FooDB	31437929	details
Plant	Tilia cordata	FooDB	31437929	details
Plant	Camellia sinensis	FooDB	31437929	details
Plant	Prunus persica var. nucipersica	FooDB	31437929	details
Plant	Durio zibethinus	FooDB	31437929	details
Plant	Eriobotrya japonica	FooDB	31437929	details
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929	details
Plant	Brassica napus var. pabularia	FooDB	31437929	details
Plant	Oenothera biennis	FooDB	31437929	details
Plant	Diospyros kaki	FooDB	31437929	details
Plant	Ribes glandulosum	FooDB	31437929	details
Plant	Phaseolus vulgaris	FooDB	31437929	details
Plant	Theobroma cacao	FooDB	31437929	details
Plant	Virola surinamensis	FooDB	31437929	details
Plant	Verbena officinalis	FooDB	31437929	details
Plant	Daucus carota ssp. sativus	FooDB	31437929	details
Plant	Vaccinium oxycoccos	FooDB	31437929	details
Plant	Rumex acetosa	FooDB	31437929	details
Plant	Syzygium aromaticum	FooDB	31437929	details
Plant	Pyrus pyrifolia	FooDB	31437929	details
Plant	Vaccinium myrtillus	FooDB	31437929	details
Plant	Vaccinium parvifolium	FooDB	31437929	details
Plant	Aloysia triphylla	FooDB	31437929	details
Plant	Brassica oleracea var. capitata	FooDB	31437929	details
Plant	Capsicum chinense	FooDB	31437929	details
Plant	Vicia faba	FooDB	31437929	details
Plant	Theobroma grandiflorum	FooDB	31437929	details
Plant	Vaccinium reticulatum	FooDB	31437929	details
Plant	Solanum quitoense	FooDB	31437929	details
Plant	Ginkgo biloba	FooDB	31437929	details
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929	details
Plant	Flammulina velutipes	FooDB	31437929	details
Plant	Satureja montana	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Vitis vinifera	FooDB	31437929	details
Plant	Citrus japonica	FooDB	31437929	details
Plant	Prunus avium	FooDB	31437929	details
Plant	Perideridia oregana	FooDB	31437929	details
Plant	Vaccinium arboreum	FooDB	31437929	details
Plant	Pouteria sapota	FooDB	31437929	details
Plant	Wasabia japonica	FooDB	31437929	details
Plant	Piper nigrum	FooDB	31437929	details
Plant	Origanum onites	FooDB	31437929	details
Plant	Capsicum annuum	FooDB	31437929	details
Plant	Origanum vulgare	FooDB	31437929	details
Plant	Viburnum edule	FooDB	31437929	details
Plant	Dioscorea	FooDB	31437929	details
Plant	Brassica oleracea var. italica	FooDB	31437929	details
Plant	Momordica charantia	FooDB	31437929	details
Plant	Vaccinium uliginosum	FooDB	31437929	details
Plant	Castanea	FooDB	31437929	details
Plant	Rubus ursinus x idaeus	FooDB	31437929	details
Plant	Pleurotus ostreatus	FooDB	31437929	details
Plant	Cirsium	FooDB	31437929	details
Plant	Solanum melongena	FooDB	31437929	details
Plant	Opuntia	FooDB	31437929	details
Plant	Raphanus sativus var. sativus	FooDB	31437929	details
Plant	Colocasia esculenta	FooDB	31437929	details
Plant	Prunus persica var. persica	FooDB	31437929	details
Plant	Anthriscus cerefolium	FooDB	31437929	details
Plant	Nuphar lutea	FooDB	31437929	details
Plant	Lupinus albus	FooDB	31437929	details
Plant	Myristica fragrans	FooDB	31437929	details
Plant	Pachyrhizus erosus	FooDB	31437929	details
Plant	Cichorium endivia	FooDB	31437929	details
Plant	Apium graveolens	FooDB	31437929	details
Plant	Elaeis	FooDB	31437929	details
Plant	Cinnamomum	FooDB	31437929	details
Plant	Ribes uva-crispa	FooDB	31437929	details
Plant	Feijoa sellowiana	FooDB	31437929	details
Plant	Dysphania ambrosioides	FooDB	31437929	details
Plant	Raphanus sativus var. niger	FooDB	31437929	details
Plant	Photinia melanocarpa	FooDB	31437929	details
Plant	Salvia officinalis	FooDB	31437929	details
Plant	Rheum rhabarbarum	FooDB	31437929	details
Plant	Vaccinium	FooDB	31437929	details
Plant	Lablab purpureus	FooDB	31437929	details
Plant	Crocus sativus	FooDB	31437929	details
Plant	Citrus maxima	FooDB	31437929	details
Plant	Syzygium jambos	FooDB	31437929	details
Plant	Salix pulchra	FooDB	31437929	details
Plant	Castanea sativa	FooDB	31437929	details
Plant	Cydonia oblonga	FooDB	31437929	details
Plant	Annona muricata	FooDB	31437929	details
Plant	Fagus	FooDB	31437929	details
Plant	Cucurbita	FooDB	31437929	details
Plant	Opuntia cochenillifera	FooDB	31437929	details
Plant	Vaccinium ovatum	FooDB	31437929	details
Plant	Cocos nucifera	FooDB	31437929	details
Plant	Phaseolus coccineus	FooDB	31437929	details
Plant	Thymus pulegioides	FooDB	31437929	details
Plant	Tamarindus indica	FooDB	31437929	details
Plant	Mespilus germanica	FooDB	31437929	details
Plant	Brassica rapa var. perviridis	FooDB	31437929	details
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929	details
Plant	Mentha aquatica	FooDB	31437929	details
Plant	Salvia elegans	FooDB	31437929	details
Plant	Mentha	FooDB	31437929	details
Plant	Sagittaria latifolia	FooDB	31437929	details
Plant	Solanum tuberosum	FooDB	31437929	details
Plant	Psidium guajava	FooDB	31437929	details
Plant	Olea europaea	FooDB	31437929	details
Plant	Sambucus	FooDB	31437929	details
Plant	Pinus	FooDB	31437929	details
Plant	Syzygium cumini	FooDB	31437929	details
Plant	Tilia tomentosa	FooDB	31437929	details
Plant	Typha angustifolia	FooDB	31437929	details
Plant	Daucus carota	FooDB	31437929	details
Plant	Empetrum nigrum	FooDB	31437929	details
Plant	Valerianella locusta	FooDB	31437929	details
Plant	Myrica rubra	FooDB	31437929	details
Plant	Vaccinium vitis-idaea	FooDB	31437929	details
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929	details
Plant	Sisymbrium	FooDB	31437929	details
Plant	Vanilla	FooDB	31437929	details
Plant	Carya	FooDB	31437929	details
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929	details
Plant	Physalis philadelphica var. immaculata	FooDB	31437929	details
Plant	Raphanus sativus	FooDB	31437929	details
Plant	Vigna radiata	FooDB	31437929	details
Plant	Borago officinalis	FooDB	31437929	details
Plant	Prunus dulcis	FooDB	31437929	details
Plant	Hyssopus officinalis	FooDB	31437929	details
Plant	Manihot esculenta	FooDB	31437929	details
Plant	Beta vulgaris ssp. cicla	FooDB	31437929	details
Plant	Scorzonera hispanica	FooDB	31437929	details
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929	details
Plant	Angelica keiskei	FooDB	31437929	details
Plant	Ipomoea aquatica	FooDB	31437929	details
Plant	Musa x paradisiaca	FooDB	31437929	details
Plant	Cuminum cyminum	FooDB	31437929	details
Plant	Rubus spectabilis	FooDB	31437929	details
Plant	Allium sativum	FooDB	31437929	details
Plant	Arachis hypogaea	FooDB	31437929	details
Plant	Rubus idaeus	FooDB	31437929	details
Plant	Cantharellus cibarius	FooDB	31437929	details
Plant	Sinapis alba	FooDB	31437929	details
Plant	Fragaria x ananassa	FooDB	31437929	details
Plant	Pyrus communis	FooDB	31437929	details
Plant	Brassica ruvo	FooDB	31437929	details
Plant	Apium graveolens var. secalinum	FooDB	31437929	details
Plant	Morus nigra	FooDB	31437929	details
Plant	Solanum lycopersicum	FooDB	31437929	details
Plant	Abelmoschus esculentus	FooDB	31437929	details
Plant	Moringa oleifera	FooDB	31437929	details
Plant	Pinus edulis	FooDB	31437929	details
Plant	Passiflora edulis	FooDB	31437929	details
Plant	Opuntia macrorhiza	FooDB	31437929	details
Plant	Vigna angularis	FooDB	31437929	details
Plant	Manilkara zapota	FooDB	31437929	details
Plant	Mentha spicata	FooDB	31437929	details
Plant	Cucurbita pepo var. clypeata	FooDB	31437929	details
Plant	Helianthus annuus	FooDB	31437929	details
Plant	Corylus	FooDB	31437929	details
Plant	Malus	FooDB	31437929	details
Plant	Pisum sativum	FooDB	31437929	details
Plant	Sambucus nigra	FooDB	31437929	details
Plant	Allium cepa	FooDB	31437929	details
Plant	Juglans	FooDB	31437929	details
Plant	Ribes nigrum	FooDB	31437929	details
Plant	Zingiber officinale	FooDB	31437929	details
Plant	Mangifera indica	FooDB	31437929	details
Plant	Petroselinum crispum	FooDB	31437929	details
Plant	Chamaemelum nobile	FooDB	31437929	details
Plant	Illicium verum	FooDB	31437929	details
Plant	Laurus nobilis	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Auricularia auricula-judae	FooDB	31437929	details
Plant	Attalea speciosa	FooDB	31437929	details
Plant	Juglans ailanthifolia	FooDB	31437929	details
Plant	Melissa officinalis	FooDB	31437929	details
Plant	Hippophae rhamnoides	FooDB	31437929	details
Plant	Polygonum alpinum	FooDB	31437929	details
Plant	Brassica juncea	FooDB	31437929	details
Plant	Pediomelum esculentum	FooDB	31437929	details
Plant	Spinacia oleracea	FooDB	31437929	details
Plant	Auricularia polytricha	FooDB	31437929	details
Plant	Camellia oleifera	FooDB	31437929	details
Plant	Vaccinium corymbosum	FooDB	31437929	details
Plant	Chrysanthemum coronarium	FooDB	31437929	details
Plant	Eleocharis dulcis	FooDB	31437929	details
Plant	Thymus vulgaris	FooDB	31437929	details
Plant	Actinidia chinensis	FooDB	31437929	details
Plant	Carica papaya	FooDB	31437929	details
Plant	Pimenta dioica	FooDB	31437929	details
Plant	Medicago sativa	FooDB	31437929	details
Plant	Vigna mungo	FooDB	31437929	details
Plant	Rubus arcticus	FooDB	31437929	details
Plant	Agaricus bisporus	FooDB	31437929	details
Plant	Cajanus cajan	FooDB	31437929	details
Plant	Rumex articus	FooDB	31437929	details
Plant	Origanum majorana	FooDB	31437929	details
Plant	Armoracia rusticana	FooDB	31437929	details
Plant	Hibiscus sabdariffa	FooDB	31437929	details
Plant	Benincasa hispida	FooDB	31437929	details
Plant	Prunus persica	FooDB	31437929	details
Plant	Canarium ovatum	FooDB	31437929	details
Plant	Ribes aureum var. villosum	FooDB	31437929	details
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929	details
Plant	Brassica oleracea var. gemmifera	FooDB	31437929	details
Plant	Foeniculum vulgare	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Phoenix dactylifera	FooDB	31437929	details
Plant	Vaccinium macrocarpon	FooDB	31437929	details
Plant	Arctium lappa	FooDB	31437929	details
Plant	Brassica oleracea var. gongylodes	FooDB	31437929	details
Plant	Juglans cinerea	FooDB	31437929	details
Plant	Prunus cerasus	FooDB	31437929	details
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929	details
Plant	Rosmarinus officinalis	FooDB	31437929	details
Plant	Artocarpus altilis	FooDB	31437929	details
Plant	Citrus x paradisi	FooDB	31437929	details
Plant	Vigna unguiculata	FooDB	31437929	details
Plant	Cynara scolymus	FooDB	31437929	details
Plant	Cyathea	FooDB	31437929	details
Plant	Metroxylon sagu	FooDB	31437929	details
Plant	Vitis rotundifolia	FooDB	31437929	details
Plant	Brosimum alicastrum	FooDB	31437929	details
Plant	Ficus carica	FooDB	31437929	details
Plant	Lentinus edodes	FooDB	31437929	details
Plant	Psidium cattleianum	FooDB	31437929	details
Plant	Beta vulgaris var. rubra	FooDB	31437929	details
Plant	Castanea mollissima	FooDB	31437929	details
Plant	Lepidium sativum	FooDB	31437929	details
Plant	Morus	FooDB	31437929	details
Plant	Helianthus tuberosus	FooDB	31437929	details
Plant	Phytolacca americana	FooDB	31437929	details
Plant	Grifola frondosa	FooDB	31437929	details
Plant	Vitis labrusca	FooDB	31437929	details
Plant	Tetragonia tetragonioides	FooDB	31437929	details
Plant	Artemisia vulgaris	FooDB	31437929	details
Plant	Cucumis metuliferus	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Nephelium lappaceum	FooDB	31437929	details
Plant	Myrica	FooDB	31437929	details
Plant	Corylus avellana	FooDB	31437929	details
Plant	Castanea crenata	FooDB	31437929	details
Plant	Litchi chinensis	FooDB	31437929	details
Plant	Juglans regia	FooDB	31437929	details
Plant	Quercus	FooDB	31437929	details
Plant	Trigonella foenum-graecum	FooDB	31437929	details
Plant	Vaccinium angustifolium	FooDB	31437929	details
Plant	Malpighia emarginata	FooDB	31437929	details
Plant	Physalis	FooDB	31437929	details
Plant	Brassica oleracea var. sabauda	FooDB	31437929	details
Plant	Thelesperma	FooDB	31437929	details
Plant	Brassica napus	FooDB	31437929	details
Plant	Asparagus officinalis	FooDB	31437929	details
Plant	Chamerion angustifolium	FooDB	31437929	details
Plant	Levisticum officinale	FooDB	31437929	details
Plant	Pimpinella anisum	FooDB	31437929	details
Plant	Vaccinium elliottii	FooDB	31437929	details
Plant	Artemisia dracunculus	FooDB	31437929	details
Plant	Matricaria recutita	FooDB	31437929	details
Plant	Citrus aurantiifolia	FooDB	31437929	details
Plant	Ziziphus zizyphus	FooDB	31437929	details
Plant	Lactuca sativa	FooDB	31437929	details
Plant	Dimocarpus longan	FooDB	31437929	details
Plant	Eragrostis tef	FooDB	31437929	details
Plant	Salvia hispanica	FooDB	31437929	details
Plant	Pistacia vera	FooDB	31437929	details
Plant	Cynara cardunculus	FooDB	31437929	details
Plant	Malus pumila	FooDB	31437929	details
Plant	Vitellaria paradoxa	FooDB	31437929	details
Plant	Pangium edule	FooDB	31437929	details
Plant	Allium	FooDB	31437929	details
Plant	Brassica oleracea var. viridis	FooDB	31437929	details
Plant	Punica granatum	FooDB	31437929	details
Plant	Agave	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Hedysarum alpinum	FooDB	31437929	details
Plant	Diospyros	FooDB	31437929	details
Plant	Vigna aconitifolia	FooDB	31437929	details
Plant	Amaranthus	FooDB	31437929	details
Plant	Gossypium	FooDB	31437929	details
Plant	Beta vulgaris	FooDB	31437929	details
Plant	Mammea americana	FooDB	31437929	details
Plant	Brassica alboglabra	FooDB	31437929	details
Plant	Annona squamosa	FooDB	31437929	details
Plant	Apium graveolens var. dulce	FooDB	31437929	details
Plant	Vitis	FooDB	31437929	details
Plant	Xanthosoma sagittifolium	FooDB	31437929	details
Plant	Basella alba	FooDB	31437929	details
Plant	Cucumis sativus	FooDB	31437929	details
Plant	Citrus latifolia	FooDB	31437929	details
Plant	Carya illinoinensis	FooDB	31437929	details
Plant	Capsicum baccatum var. baccatum	FooDB	31437929	details
Plant	Byrsonima crassifolia	FooDB	31437929	details
Plant	Capsicum pubescens	FooDB	31437929	details
Plant	Cinnamomum aromaticum	FooDB	31437929	details
Plant	Ribes rubrum	FooDB	31437929	details
Plant	Crateva religiosa	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Vitis aestivalis	FooDB	31437929	details
Plant	Brassica rapa var. chinensis	FooDB	31437929	details
Plant	Eugenia javanica	FooDB	31437929	details
Plant	Portulaca oleracea	FooDB	31437929	details
Plant	Ipomoea batatas	FooDB	31437929	details
Plant	Mentha arvensis	FooDB	31437929	details
Plant	Pastinaca sativa	FooDB	31437929	details
Plant	Cucurbita maxima	FooDB	31437929	details
Plant	Vaccinium stamineum	FooDB	31437929	details
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929	details
Plant	Chenopodium album	FooDB	31437929	details
Plant	Psophocarpus tetragonolobus	FooDB	31437929	details
Plant	Allium ampeloprasum	FooDB	31437929	details
Plant	Brassica oleracea	FooDB	31437929	details
Plant	Sechium edule	FooDB	31437929	details
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929	details
Plant	Grataegosorbus mitschurinii	FooDB	31437929	details
Plant	Diospyros virginiana	FooDB	31437929	details
Plant	Origanum x majoricum	FooDB	31437929	details
Plant	Rubus x loganobaccus	FooDB	31437929	details
Plant	Tragopogon porrifolius	FooDB	31437929	details
Plant	Taraxacum officinale	FooDB	31437929	details
Plant	Rumex	FooDB	31437929	details
Plant	Allium ascalonicum	FooDB	31437929	details
Plant	Curcuma longa	FooDB	31437929	details
Plant	Rubus chamaemorus	FooDB	31437929	details
Plant	Elettaria cardamomum	FooDB	31437929	details
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929	details
Plant	Ananas comosus	FooDB	31437929	details
Plant	Persea americana	FooDB	31437929	details
Plant	Amelanchier alnifolia	FooDB	31437929	details
Plant	Eugenia uniflora	FooDB	31437929	details
Plant	Annona reticulata	FooDB	31437929	details
Plant	Cichorium intybus	FooDB	31437929	details
Plant	Sesbania bispinosa	FooDB	31437929	details
Plant	Chenopodium quinoa	FooDB	31437929	details
Plant	Brassica oleracea var. botrytis	FooDB	31437929	details
Plant	Ribes x nidigrolaria	FooDB	31437929	details
Plant	Garcinia mangostana	FooDB	31437929	details
Plant	Cucumis melo	FooDB	31437929	details
Plant	Dioscorea pentaphylla	FooDB	31437929	details
Plant	Corchorus olitorius	FooDB	31437929	details
Plant	Juglans nigra	FooDB	31437929	details
Plant	Lathyrus sativus	FooDB	31437929	details
Plant	Allium tuberosum	FooDB	31437929	details
Plant	Cinnamomum verum	FooDB	31437929	details
Plant	Glycine max	FooDB	31437929	details
Plant	Petasites japonicus	FooDB	31437929	details
Plant	Gaylussacia baccata	FooDB	31437929	details
Plant	Prunus tomentosa	FooDB	31437929	details
Plant	Ocimum basilicum	FooDB	31437929	details
Plant	Mentha x piperita	FooDB	31437929	details
Plant	Maranta arundinacea	FooDB	31437929	details
Plant	Matteuccia struthiopteris	FooDB	31437929	details
Plant	Cucurbita moschata	FooDB	31437929	details
Plant	Macadamia	FooDB	31437929	details
Plant	Tilia	FooDB	31437929	details
Plant	Citrus limon	FooDB	31437929	details
Plant	Vaccinium myrtilloides	FooDB	31437929	details
Plant	Capsicum annuum var. annuum	FooDB	31437929	details
Plant	Apium graveolens var. rapaceum	FooDB	31437929	details
Plant	Papaver	FooDB	31437929	details
Plant	Rosa	FooDB	31437929	details
Plant	Nelumbo	FooDB	31437929	details
Plant	Brassica oleracea var. conica	FooDB	31437929	details
Plant	Sesamum orientale	FooDB	31437929	details
Plant	Annona cherimola	FooDB	31437929	details
Plant	Brassica rapa var. pekinensis	FooDB	31437929	details
Plant	Brassica rapa	FooDB	31437929	details
Plant	Lippia graveolens	FooDB	31437929	details
Plant	Prunus	FooDB	31437929	details
Plant	Capparis spinosa	FooDB	31437929	details
Plant	Citrus sinensis	FooDB	31437929	details
Plant	Lens culinaris	FooDB	31437929	details
Plant	Vaccinium deliciosum	FooDB	31437929	details
Plant	Phaseolus lunatus	FooDB	31437929	details
Plant	Artocarpus heterophyllus	FooDB	31437929	details
Plant	Prunus virginiana	FooDB	31437929	details
Plant	Musa acuminata	FooDB	31437929	details
Plant	Citrullus lanatus	FooDB	31437929	details
Plant	Linum usitatissimum	FooDB	31437929	details
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929	details
Plant	Macadamia tetraphylla	FooDB	31437929	details
Plant	Phyllostachys edulis	FooDB	31437929	details
Plant	Lagenaria siceraria	FooDB	31437929	details
Plant	Prunus domestica	FooDB	31437929	details
Plant	Prunus armeniaca	FooDB	31437929	details
Plant	Carum carvi	FooDB	31437929	details
Plant	Allium schoenoprasum	FooDB	31437929	details
Plant	Carissa macrocarpa	FooDB	31437929	details
Plant	Citrus reticulata	FooDB	31437929	details
Plant	Satureja hortensis	FooDB	31437929	details
Plant	Averrhoa carambola	FooDB	31437929	details
Plant	Brassica rapa var. rapa	FooDB	31437929	details
Plant	Sorbus aucuparia	FooDB	31437929	details
Plant	Anethum graveolens	FooDB	31437929	details
Plant	Nelumbo nucifera	FooDB	31437929	details
Plant	Coriandrum sativum	FooDB	31437929	details
Plant	Bertholletia excelsa	FooDB	31437929	details
Plant	Brassica oleracea var. costata	FooDB	31437929	details
Plant	Panax	FooDB	31437929	details
Plant	Ceratonia siliqua	FooDB	31437929	details
Plant	Cymbopogon citratus	FooDB	31437929	details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB		details

External Links

HMDB ID

HMDB0304080

DrugBank ID

DB03232

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030350

KNApSAcK ID

Not Available

Chemspider ID

4444381

KEGG Compound ID

C05810

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

40407

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 2-Octaprenylphenol (MMDBc0029798)

MOL for #<Metabolite:0x0000564abaf201d8>

3D MOL for #<Metabolite:0x0000564abaf201d8>

3D SDF for #<Metabolite:0x0000564abaf201d8>

3D-SDF for #<Metabolite:0x0000564abaf201d8>

PDB for #<Metabolite:0x0000564abaf201d8>

3D PDB for #<Metabolite:0x0000564abaf201d8>

SMILES for #<Metabolite:0x0000564abaf201d8>

INCHI for #<Metabolite:0x0000564abaf201d8>

Structure for #<Metabolite:0x0000564abaf201d8>

3D Structure for #<Metabolite:0x0000564abaf201d8>