MiMeDB: Showing metabocard for S-inosyl-L-homocysteine (MMDBc0054661)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:23:08 UTC

Update Date

2022-08-12 20:09:02 UTC

Metabolite ID

MMDBc0054661

Metabolite Identification

Common Name

S-inosyl-L-homocysteine

Description

S-inosyl-L-homocysteine belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group. S-inosyl-L-homocysteine is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05041411102D          

 31 33  0  0  1  0            999 V2000
    2.8355   -3.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -5.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -2.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0224   -3.3306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3906   -6.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -2.9950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3281   -3.6081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8386   -5.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -7.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -4.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2645   -3.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -5.9623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -7.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -6.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -5.0763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -2.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -3.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -7.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789   -2.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -4.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -3.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -3.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -2.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -2.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -2.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -4.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  1  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
 16  4  2  0  0  0  0
 16 11  1  0  0  0  0
 17  4  1  0  0  0  0
 17 12  2  0  0  0  0
 18  5  2  0  0  0  0
 18  8  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 13 19  1  1  0  0  0
  9 20  1  6  0  0  0
 10 21  1  6  0  0  0
 22 12  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25  7  1  0  0  0  0
 25 13  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
  6 27  1  1  0  0  0
  7 28  1  6  0  0  0
  9 29  1  1  0  0  0
 10 30  1  1  0  0  0
 13 31  1  6  0  0  0
M  END


  Mrv0541 05041411102D          

 31 33  0  0  1  0            999 V2000
    2.8355   -3.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -5.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -2.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0224   -3.3306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3906   -6.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -2.9950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3281   -3.6081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8386   -5.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -7.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -4.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2645   -3.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -5.9623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -7.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -6.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -5.0763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -2.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -3.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -7.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789   -2.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -4.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -3.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -3.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -2.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -2.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -2.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -4.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  1  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
 16  4  2  0  0  0  0
 16 11  1  0  0  0  0
 17  4  1  0  0  0  0
 17 12  2  0  0  0  0
 18  5  2  0  0  0  0
 18  8  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 13 19  1  1  0  0  0
  9 20  1  6  0  0  0
 10 21  1  6  0  0  0
 22 12  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25  7  1  0  0  0  0
 25 13  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
  6 27  1  1  0  0  0
  7 28  1  6  0  0  0
  9 29  1  1  0  0  0
 10 30  1  1  0  0  0
 13 31  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054661

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCSC[C@@]1([H])O[C@@]([H])(N2C=NC3=C2N=CN=C3O)[C@]([H])(O)[C@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1

> <INCHI_KEY>
VNPWVMVYUSNFAW-WFMPWKQPSA-N

> <FORMULA>
C14H19N5O6S

> <MOLECULAR_WEIGHT>
385.396

> <EXACT_MASS>
385.105604055

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
37.6617382126141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-({[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methyl}sulfanyl)butanoic acid

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-3.496649536220091

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.76023174698098

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.12447770707737948

> <JCHEM_PKA_STRONGEST_BASIC>
9.322998819505225

> <JCHEM_POLAR_SURFACE_AREA>
176.83999999999997

> <JCHEM_REFRACTIVITY>
90.00399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-inosyl-L-homocysteine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   27  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1   26                                                       
CONECT    3    7   26                                                       
CONECT    4   16   17                                                       
CONECT    5   18   19                                                       
CONECT    6    1   14   15   27                                             
CONECT    7    3    9   25   28                                             
CONECT    8   11   12   18                                                  
CONECT    9    7   10   20   29                                             
CONECT   10    9   13   21   30                                             
CONECT   11    8   16   19                                                  
CONECT   12    8   17   22                                                  
CONECT   13   10   19   25   31                                             
CONECT   14    6   23   24                                                  
CONECT   15    6                                                            
CONECT   16    4   11                                                       
CONECT   17    4   12                                                       
CONECT   18    5    8                                                       
CONECT   19    5   11   13                                                  
CONECT   20    9                                                            
CONECT   21   10                                                            
CONECT   22   12                                                            
CONECT   23   14                                                            
CONECT   24   14                                                            
CONECT   25    7   13                                                       
CONECT   26    2    3                                                       
CONECT   27    6                                                            
CONECT   28    7                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   13                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

Synonyms

Value	Source
S-Inosinylhomocysteine	ChEMBL

Molecular Formula

C₁₄H₁₉N₅O₆S

Average Mass

385.396

Monoisotopic Mass

385.105604055

IUPAC Name

(2S)-2-amino-4-({[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methyl}sulfanyl)butanoic acid

Traditional Name

S-inosyl-L-homocysteine

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCSC[C@@]1([H])O[C@@]([H])(N2C=NC3=C2N=CN=C3O)[C@]([H])(O)[C@]1([H])O)C(O)=O

InChI Identifier

InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1

InChI Key

VNPWVMVYUSNFAW-WFMPWKQPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

5'-deoxy-5'-thionucleosides

Direct Parent

5'-deoxy-5'-thionucleosides

Alternative Parents

Substituents

5'-deoxy-5'-thionucleoside
Glycosyl compound
N-glycosyl compound
6-oxopurine
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Hypoxanthine
Purine
Imidazopyrimidine
Pyrimidone
Thia fatty acid
Hydroxy fatty acid
Pyrimidine
N-substituted imidazole
Monosaccharide
Fatty acyl
Heteroaromatic compound
Imidazole
Azole
Tetrahydrofuran
Vinylogous amide
Secondary alcohol
Amino acid or derivatives
Amino acid
1,2-diol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Amine
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

homocysteines (CHEBI:17010 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.3 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-3.5	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-0.12	ChemAxon
pKa (Strongest Basic)	9.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	176.84 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90 m³·mol⁻¹	ChemAxon
Polarizability	37.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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
Archaea/Archaea	Euryarchaeota	27
Archaea	Euryarchaeota	2
Bacteria	Firmicutes	32	Human feces; Human
Bacteria	Aquificae	1
Bacteria	Proteobacteria	9	Sheep ; Pig
Bacteria	Dictyoglomi	2
Bacteria	Thermotogae	1
Bacteria	Nitrospirae	1

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

C03431

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440011

PDB ID

Not Available

ChEBI ID

17010

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 S-inosyl-L-homocysteine (MMDBc0054661)

MOL for #<Metabolite:0x00007f666686f898>

3D MOL for #<Metabolite:0x00007f666686f898>

3D SDF for #<Metabolite:0x00007f666686f898>

3D-SDF for #<Metabolite:0x00007f666686f898>

PDB for #<Metabolite:0x00007f666686f898>

3D PDB for #<Metabolite:0x00007f666686f898>

SMILES for #<Metabolite:0x00007f666686f898>

INCHI for #<Metabolite:0x00007f666686f898>

Structure for #<Metabolite:0x00007f666686f898>

3D Structure for #<Metabolite:0x00007f666686f898>