MiMeDB: Showing metabocard for Octahydroheptaprenol (MMDBc0010521)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:40:24 UTC

Update Date

2022-08-31 06:31:49 UTC

Metabolite ID

MMDBc0010521

Metabolite Identification

Common Name

Octahydroheptaprenol

Description

Octahydroheptaprenol belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on Octahydroheptaprenol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104402D          

 39 38  0  0  0  0            999 V2000
   -8.0289   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -3.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -7.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -8.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 28 27  1  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 15  1  0  0  0  0
 30  3  1  0  0  0  0
 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31  4  1  0  0  0  0
 31 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32  5  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33  6  1  0  0  0  0
 33 22  1  0  0  0  0
 33 23  2  0  0  0  0
 34  7  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35  8  1  0  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 36 28  1  0  0  0  0
 37 23  1  0  0  0  0
 38 25  1  0  0  0  0
 39 27  1  0  0  0  0
M  END


  Mrv1652305152104402D          

 39 38  0  0  0  0            999 V2000
   -8.0289   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -3.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -7.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -8.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 28 27  1  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 15  1  0  0  0  0
 30  3  1  0  0  0  0
 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31  4  1  0  0  0  0
 31 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32  5  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33  6  1  0  0  0  0
 33 22  1  0  0  0  0
 33 23  2  0  0  0  0
 34  7  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35  8  1  0  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 36 28  1  0  0  0  0
 37 23  1  0  0  0  0
 38 25  1  0  0  0  0
 39 27  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010521

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CO)=C(/C)CC\C([H])=C(\C)CC\C([H])=C(\C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H66O/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-36/h23,25,27,29-32,36H,9-22,24,26,28H2,1-8H3/b33-23-,34-25-,35-27-

> <INCHI_KEY>
JJWZVZDLRKZUPU-SLKBRMTOSA-N

> <FORMULA>
C35H66O

> <MOLECULAR_WEIGHT>
502.912

> <EXACT_MASS>
502.511366745

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
68.03448982043119

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trien-1-ol

> <ALOGPS_LOGP>
10.21

> <JCHEM_LOGP>
12.42327259633333

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067294528

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
166.79510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trien-1-ol

> <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     -14.987  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.654  -5.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.319  -5.692   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.984  -5.692   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.350  -5.692   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.685  -5.692   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.019 -12.622   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.018 -14.932   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.986  -7.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.652  -7.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.317  -7.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.018  -7.232   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.019  -9.542   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.018 -11.852   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.320  -8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.653  -8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.985  -8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.318  -8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.651  -8.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.017  -8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.684  -8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.352  -8.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.019  -8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.685 -10.312   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.352 -12.622   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.684 -12.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.350 -14.932   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.017 -14.162   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.654  -7.232   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.319  -7.232   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.984  -7.232   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.350  -7.232   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.685  -7.232   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.685 -11.852   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.684 -14.162   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.317 -14.932   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      10.353  -7.232   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.352 -14.162   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.350 -16.472   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   34                                                            
CONECT    8   35                                                            
CONECT    9   15   16                                                       
CONECT   10   17   18                                                       
CONECT   11   19   20                                                       
CONECT   12   21   22                                                       
CONECT   13   23   24                                                       
CONECT   14   25   26                                                       
CONECT   15    9   29                                                       
CONECT   16    9   30                                                       
CONECT   17   10   30                                                       
CONECT   18   10   31                                                       
CONECT   19   11   31                                                       
CONECT   20   11   32                                                       
CONECT   21   12   32                                                       
CONECT   22   12   33                                                       
CONECT   23   13   33   37                                                  
CONECT   24   13   34                                                       
CONECT   25   14   34   38                                                  
CONECT   26   14   35                                                       
CONECT   27   28   35   39                                                  
CONECT   28   27   36                                                       
CONECT   29    1    2   15                                                  
CONECT   30    3   16   17                                                  
CONECT   31    4   18   19                                                  
CONECT   32    5   20   21                                                  
CONECT   33    6   22   23                                                  
CONECT   34    7   24   25                                                  
CONECT   35    8   26   27                                                  
CONECT   36   28                                                            
CONECT   37   23                                                            
CONECT   38   25                                                            
CONECT   39   27                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

Synonyms

Not Available

Molecular Formula

C₃₅H₆₆O

Average Mass

502.912

Monoisotopic Mass

502.511366745

IUPAC Name

(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trien-1-ol

Traditional Name

(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trien-1-ol

CAS Registry Number

Not Available

SMILES

[H]\C(CO)=C(/C)CC\C([H])=C(\C)CC\C([H])=C(\C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C

InChI Identifier

InChI=1S/C35H66O/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-36/h23,25,27,29-32,36H,9-22,24,26,28H2,1-8H3/b33-23-,34-25-,35-27-

InChI Key

JJWZVZDLRKZUPU-SLKBRMTOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Polyprenol skeleton
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.0e-05 g/L	ALOGPS
logP	10.21	ALOGPS
logP	12.42	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-2.2	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	166.8 m³·mol⁻¹	ChemAxon
Polarizability	68.03 Å³	ChemAxon
Number of Rings	0	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

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

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	Actinobacteria	1	Human	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444153

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102025557

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

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 Octahydroheptaprenol (MMDBc0010521)

MOL for #<Metabolite:0x00007fece8bc4620>

3D MOL for #<Metabolite:0x00007fece8bc4620>

3D SDF for #<Metabolite:0x00007fece8bc4620>

3D-SDF for #<Metabolite:0x00007fece8bc4620>

PDB for #<Metabolite:0x00007fece8bc4620>

3D PDB for #<Metabolite:0x00007fece8bc4620>

SMILES for #<Metabolite:0x00007fece8bc4620>

INCHI for #<Metabolite:0x00007fece8bc4620>

Structure for #<Metabolite:0x00007fece8bc4620>

3D Structure for #<Metabolite:0x00007fece8bc4620>