MiMeDB: Showing metabocard for 2-Octaprenylphenol (MMDBc0029798)

Plant

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

Metabolite 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
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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          

 47 47  0  0  0  0            999 V2000
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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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  -11.3217    3.7124   -1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
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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

Molecular Formula

C₄₆H₇₀O

Average Mass

639.0474

Monoisotopic Mass

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

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

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

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	169	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	290	Human feces; Human pleural fluid plaque; Pig ; Human ; Cattle	Metabolic reconstruction
Bacteria	Actinobacteria	114	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	73	Human feces; Human appendix biopsy; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	6	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	5	Human feces; Cattle ; Human	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	2	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

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

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

CMMC Knowledgebase

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:0x00007f1240eb1e10>

3D MOL for #<Metabolite:0x00007f1240eb1e10>

3D SDF for #<Metabolite:0x00007f1240eb1e10>

3D-SDF for #<Metabolite:0x00007f1240eb1e10>

PDB for #<Metabolite:0x00007f1240eb1e10>

3D PDB for #<Metabolite:0x00007f1240eb1e10>

SMILES for #<Metabolite:0x00007f1240eb1e10>

INCHI for #<Metabolite:0x00007f1240eb1e10>

Structure for #<Metabolite:0x00007f1240eb1e10>

3D Structure for #<Metabolite:0x00007f1240eb1e10>