MiMeDB: Showing metabocard for 4Œ±-hydroxymethyl-4Œ≤-methyl-5Œ±-cholesta-8,24-dien-3Œ≤-ol (MMDBc0047877)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:47:09 UTC

Update Date

2022-09-01 02:00:32 UTC

Metabolite ID

MMDBc0047877

Metabolite Identification

Common Name

4Œ±-hydroxymethyl-4Œ≤-methyl-5Œ±-cholesta-8,24-dien-3Œ≤-ol

Description

4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1572001241620182D          

 31 34  0  0  0  0            999 V2000
    1.0587   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.7331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1868   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -1.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -2.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632   -0.0818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0925    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    0.6672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0386   -0.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4931   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052   -0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    1.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    1.1029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3976    0.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9295   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416   -0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219    0.6174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4900    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221    2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    0.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  2  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  6  0  0  0
 21 30  1  6  0  0  0
 13 31  1  6  0  0  0
M  END


  Mrv1572001241620182D          

 31 34  0  0  0  0            999 V2000
    1.0587   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.7331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1868   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -1.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -2.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632   -0.0818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0925    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    0.6672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0386   -0.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4931   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052   -0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    1.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    1.1029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3976    0.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9295   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416   -0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219    0.6174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4900    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221    2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    0.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  2  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  6  0  0  0
 21 30  1  6  0  0  0
 13 31  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047877

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(CO)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29?/m1/s1

> <INCHI_KEY>
LEUVIESGHNFBEK-SPODNWTKSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.701

> <EXACT_MASS>
428.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.45097289260913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11R,14R,15R)-6-(hydroxymethyl)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
6.125854244333333

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.269638302743651

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485017854276311

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7856829112703743

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
131.84429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11R,14R,15R)-6-(hydroxymethyl)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JAN-16         0                                  
HETATM    1  C   UNK     0       1.976  -2.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.556  -1.368   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.082  -1.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.027  -2.374   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.553  -2.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.498  -3.379   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.023  -3.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.918  -4.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.611  -0.153   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.039   1.326   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.765   2.191   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.451   1.245   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.072  -0.203   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.920  -1.380   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.436  -1.109   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.960   0.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.967   1.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.490   2.965   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.006   3.236   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.999   2.059   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.476   0.610   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.468  -0.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.984  -0.296   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.508   1.152   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.515   2.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.657   3.363   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.297   3.854   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.508   4.805   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.023   1.424   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.952  -0.838   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.744  -1.589   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14   31                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22   30                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   20   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24                                                            
CONECT   30   21                                                            
CONECT   31   13                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

Synonyms

Not Available

Molecular Formula

C₂₉H₄₈O₂

Average Mass

428.701

Monoisotopic Mass

428.365430786

IUPAC Name

(2S,5S,7R,11R,14R,15R)-6-(hydroxymethyl)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

Traditional Name

(2S,5S,7R,11R,14R,15R)-6-(hydroxymethyl)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

CAS Registry Number

Not Available

SMILES

C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(CO)[C@@H]1CC3

InChI Identifier

InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29?/m1/s1

InChI Key

LEUVIESGHNFBEK-SPODNWTKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholesterol-skeleton
Cholestane-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0021 g/L	ALOGPS
logP	6.04	ALOGPS
logP	6.13	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-2.8	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	5	ChemAxon
Refractivity	131.84 m³·mol⁻¹	ChemAxon
Polarizability	54.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-0004900000-43f47164c1903ed21278	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-2139500000-1373f7eb2a4188575985	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0i09-4349200000-572350fde6055bc3363e	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0001900000-541fd9aeac958c731d11	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0008900000-031024de0ed5b3dcd5ca	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003s-0009000000-20e0e9319bf6a81ab879	2016-09-14	View Spectrum

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

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90659175

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 ]

Showing metabocard for 4Œ±-hydroxymethyl-4Œ≤-methyl-5Œ±-cholesta-8,24-dien-3Œ≤-ol (MMDBc0047877)

MOL for #<Metabolite:0x00007fecb2c0f160>

3D MOL for #<Metabolite:0x00007fecb2c0f160>

3D SDF for #<Metabolite:0x00007fecb2c0f160>

3D-SDF for #<Metabolite:0x00007fecb2c0f160>

PDB for #<Metabolite:0x00007fecb2c0f160>

3D PDB for #<Metabolite:0x00007fecb2c0f160>

SMILES for #<Metabolite:0x00007fecb2c0f160>

INCHI for #<Metabolite:0x00007fecb2c0f160>

Structure for #<Metabolite:0x00007fecb2c0f160>

3D Structure for #<Metabolite:0x00007fecb2c0f160>