MiMeDB: Showing metabocard for 3,3'-dihydroxyisorenieratene (MMDBc0018625)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:47:52 UTC

Update Date

2022-08-31 06:44:15 UTC

MiMeDB ID

MMDBc0018625

Metabolite Identification

Common Name

3,3'-dihydroxyisorenieratene

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110472D          

 56 57  0  0  0  0            999 V2000
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    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
    9.2881  -10.3125    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
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    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
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    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
   10.0026   -9.9000    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
   10.7171  -10.3125    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
   10.0026   -9.0750    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
   11.4315   -9.9000    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
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 27  1  1  0  0  0  0
 27 15  2  0  0  0  0
 27 17  1  0  0  0  0
 28  2  1  0  0  0  0
 28 16  2  0  0  0  0
 28 18  1  0  0  0  0
 29  3  1  0  0  0  0
 29 19  2  0  0  0  0
 29 21  1  0  0  0  0
 30  4  1  0  0  0  0
 30 20  2  0  0  0  0
 30 22  1  0  0  0  0
 31  5  1  0  0  0  0
 31 25  1  0  0  0  0
 32  6  1  0  0  0  0
 32 26  1  0  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
 35  9  1  0  0  0  0
 35 33  2  0  0  0  0
 36 10  1  0  0  0  0
 36 34  2  0  0  0  0
 37 23  1  0  0  0  0
 37 31  2  0  0  0  0
 37 33  1  0  0  0  0
 38 24  1  0  0  0  0
 38 32  2  0  0  0  0
 38 34  1  0  0  0  0
 39 25  2  0  0  0  0
 39 35  1  0  0  0  0
 40 26  2  0  0  0  0
 40 36  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 11  1  0  0  0  0
 44 12  1  0  0  0  0
 45 13  1  0  0  0  0
 46 14  1  0  0  0  0
 47 15  1  0  0  0  0
 48 16  1  0  0  0  0
 49 17  1  0  0  0  0
 50 18  1  0  0  0  0
 51 19  1  0  0  0  0
 52 20  1  0  0  0  0
 53 21  1  0  0  0  0
 54 22  1  0  0  0  0
 55 23  1  0  0  0  0
 56 24  1  0  0  0  0
M  END


  Mrv1652305152110472D          

 56 57  0  0  0  0            999 V2000
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    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
    9.2881  -10.3125    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
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    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
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    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
   10.0026   -9.9000    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
   10.7171  -10.3125    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
   10.0026   -9.0750    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
   11.4315   -9.9000    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
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 27  1  1  0  0  0  0
 27 15  2  0  0  0  0
 27 17  1  0  0  0  0
 28  2  1  0  0  0  0
 28 16  2  0  0  0  0
 28 18  1  0  0  0  0
 29  3  1  0  0  0  0
 29 19  2  0  0  0  0
 29 21  1  0  0  0  0
 30  4  1  0  0  0  0
 30 20  2  0  0  0  0
 30 22  1  0  0  0  0
 31  5  1  0  0  0  0
 31 25  1  0  0  0  0
 32  6  1  0  0  0  0
 32 26  1  0  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
 35  9  1  0  0  0  0
 35 33  2  0  0  0  0
 36 10  1  0  0  0  0
 36 34  2  0  0  0  0
 37 23  1  0  0  0  0
 37 31  2  0  0  0  0
 37 33  1  0  0  0  0
 38 24  1  0  0  0  0
 38 32  2  0  0  0  0
 38 34  1  0  0  0  0
 39 25  2  0  0  0  0
 39 35  1  0  0  0  0
 40 26  2  0  0  0  0
 40 36  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 11  1  0  0  0  0
 44 12  1  0  0  0  0
 45 13  1  0  0  0  0
 46 14  1  0  0  0  0
 47 15  1  0  0  0  0
 48 16  1  0  0  0  0
 49 17  1  0  0  0  0
 50 18  1  0  0  0  0
 51 19  1  0  0  0  0
 52 20  1  0  0  0  0
 53 21  1  0  0  0  0
 54 22  1  0  0  0  0
 55 23  1  0  0  0  0
 56 24  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018625

> <DATABASE_NAME>
MIME

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C=C(O)C(C)=C1C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C=C(O)C(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C40H48O2/c1-27(17-13-19-29(3)21-23-37-31(5)25-39(41)35(9)33(37)7)15-11-12-16-28(2)18-14-20-30(4)22-24-38-32(6)26-40(42)36(10)34(38)8/h11-26,41-42H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+

> <INCHI_KEY>
FWOPDDPAGBEMTG-QISQUURKSA-N

> <FORMULA>
C40H48O2

> <MOLECULAR_WEIGHT>
560.822

> <EXACT_MASS>
560.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
72.25162809142962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3,5-trimethylphenol

> <ALOGPS_LOGP>
8.78

> <JCHEM_LOGP>
11.977655017333333

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.3545252895349

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.752465298206937

> <JCHEM_PKA_STRONGEST_BASIC>
-5.936110717811187

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
195.39860000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3,5-trimethylphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      22.673 -19.250   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0       9.336 -10.010   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      12.003  -6.930   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      12.003 -14.630   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.336  -2.310   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      13.337  -9.240   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.002  -7.700   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      14.670 -11.550   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.668  -5.390   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      16.004 -13.860   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.335  -3.080   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      16.004 -18.480   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.335   1.540   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      17.338 -14.630   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.001  -2.310   0.000  0.00  0.00           H+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   34                                                            
CONECT    9   35                                                            
CONECT   10   36                                                            
CONECT   11   12   15   43                                                  
CONECT   12   11   16   44                                                  
CONECT   13   17   19   45                                                  
CONECT   14   18   20   46                                                  
CONECT   15   11   27   47                                                  
CONECT   16   12   28   48                                                  
CONECT   17   13   27   49                                                  
CONECT   18   14   28   50                                                  
CONECT   19   13   29   51                                                  
CONECT   20   14   30   52                                                  
CONECT   21   23   29   53                                                  
CONECT   22   24   30   54                                                  
CONECT   23   21   37   55                                                  
CONECT   24   22   38   56                                                  
CONECT   25   31   39                                                       
CONECT   26   32   40                                                       
CONECT   27    1   15   17                                                  
CONECT   28    2   16   18                                                  
CONECT   29    3   19   21                                                  
CONECT   30    4   20   22                                                  
CONECT   31    5   25   37                                                  
CONECT   32    6   26   38                                                  
CONECT   33    7   35   37                                                  
CONECT   34    8   36   38                                                  
CONECT   35    9   33   39                                                  
CONECT   36   10   34   40                                                  
CONECT   37   23   31   33                                                  
CONECT   38   24   32   34                                                  
CONECT   39   25   35   41                                                  
CONECT   40   26   36   42                                                  
CONECT   41   39                                                            
CONECT   42   40                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

Synonyms

Not Available

Chemical Formula

C₄₀H₄₈O₂

Average Molecular Weight

560.822

Monoisotopic Molecular Weight

560.365430786

IUPAC Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3,5-trimethylphenol

Traditional Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3,5-trimethylphenol

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C=C(O)C(C)=C1C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C=C(O)C(C)=C1C

InChI Identifier

InChI=1S/C40H48O2/c1-27(17-13-19-29(3)21-23-37-31(5)25-39(41)35(9)33(37)7)15-11-12-16-28(2)18-14-20-30(4)22-24-38-32(6)26-40(42)36(10)34(38)8/h11-26,41-42H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+

InChI Key

FWOPDDPAGBEMTG-QISQUURKSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	9.4e-05 g/L	ALOGPS
logP	8.78	ALOGPS
logP	11.98	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.4 m³·mol⁻¹	ChemAxon
Polarizability	72.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Not Available

Health Effects and Bioactivity

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

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Actinobacteria	3		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for 3,3'-dihydroxyisorenieratene (MMDBc0018625)

MOL for #<Metabolite:0x000055b76e289b98>

3D MOL for #<Metabolite:0x000055b76e289b98>

3D SDF for #<Metabolite:0x000055b76e289b98>

3D-SDF for #<Metabolite:0x000055b76e289b98>

PDB for #<Metabolite:0x000055b76e289b98>

3D PDB for #<Metabolite:0x000055b76e289b98>

SMILES for #<Metabolite:0x000055b76e289b98>

INCHI for #<Metabolite:0x000055b76e289b98>

Structure for #<Metabolite:0x000055b76e289b98>

3D Structure for #<Metabolite:0x000055b76e289b98>