MiMeDB: Showing metabocard for 5-formimidoyltetrahydrofolic acid (MMDBc0054280)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:04:11 UTC

Update Date

2022-09-01 02:28:17 UTC

Metabolite ID

MMDBc0054280

Metabolite Identification

Common Name

5-formimidoyltetrahydrofolic acid

Description

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006041519432D          
 
 34 36  0  0  1  0            999 V2000
    5.6121  -10.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121  -11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134  -11.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559  -11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559  -10.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134   -9.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572  -11.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584  -11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584  -10.3531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7572   -9.9406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134   -9.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959  -11.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   -9.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8875  -10.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019   -9.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3177  -10.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0321   -9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0321   -9.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164   -8.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019   -9.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7618   -8.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4763   -9.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7653   -7.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2018   -8.6966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9121   -9.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6088   -8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3124   -9.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0125   -8.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3126   -9.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2017   -7.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4802   -7.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9091   -7.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572   -9.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704   -8.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  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
 24 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END

 
  Mrv1533006041519432D          
 
 34 36  0  0  1  0            999 V2000
    5.6121  -10.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121  -11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134  -11.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559  -11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559  -10.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134   -9.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572  -11.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584  -11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584  -10.3531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7572   -9.9406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134   -9.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959  -11.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   -9.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8875  -10.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019   -9.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3177  -10.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0321   -9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0321   -9.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164   -8.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019   -9.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7618   -8.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4763   -9.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7653   -7.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2018   -8.6966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9121   -9.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6088   -8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3124   -9.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0125   -8.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3126   -9.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2017   -7.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4802   -7.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9091   -7.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572   -9.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704   -8.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  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
 24 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054280

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC2=C(N(C=N)[C@@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t12-,13-/m0/s1

> <INCHI_KEY>
YCWUVLPMLLBDCU-STQMWFEESA-N

> <FORMULA>
C20H24N8O6

> <MOLECULAR_WEIGHT>
472.462

> <EXACT_MASS>
472.181880525

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.08330434363601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[4-({[(6S)-2-amino-5-carboximidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-3.693476467111283

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.855212576455475

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0710551397924615

> <JCHEM_PKA_STRONGEST_BASIC>
6.029506110948407

> <JCHEM_POLAR_SURFACE_AREA>
222.32999999999996

> <JCHEM_REFRACTIVITY>
139.53199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[4-({[(6S)-2-amino-5-carboximidoyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  N   UNK     0      10.476 -19.326   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      10.476 -20.866   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      11.785 -21.636   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      13.171 -20.866   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.171 -19.326   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.785 -18.556   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      14.480 -21.636   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      15.789 -20.866   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.789 -19.326   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      14.480 -18.556   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      11.785 -17.016   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       9.139 -21.631   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      17.123 -18.556   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      18.457 -19.326   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      19.790 -18.556   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.126 -19.327   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.460 -18.557   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.460 -17.017   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.124 -16.246   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.790 -17.016   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.822 -16.246   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      25.156 -17.016   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      23.829 -14.706   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      26.510 -16.234   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.836 -16.999   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.136 -16.248   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.450 -17.006   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      31.757 -16.251   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      30.450 -18.555   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      26.510 -14.706   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      25.163 -13.928   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      27.830 -13.943   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.480 -17.018   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      15.811 -16.250   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1   11                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9    5   33                                                  
CONECT   11    6                                                            
CONECT   12    2                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   23                                                  
CONECT   22   21   24                                                       
CONECT   23   21                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   10   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

Synonyms

Value	Source
(6R)-5-Formiminotetrahydrofolate	ChEBI
5-Formimidoyltetrahydrofolate	ChEBI
5-Formiminotetrahydrofolate	ChEBI
[(6S)-5-Formimidoyl-5,6,7,8-tetrahydropteroyl]glutamate	ChEBI
N-(5-Formimidoyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid	ChEBI
(6R)-5-Formiminotetrahydrofolic acid	Generator
5-Formiminotetrahydrofolic acid	Generator
[(6S)-5-Formimidoyl-5,6,7,8-tetrahydropteroyl]glutamic acid	Generator
N-(5-Formimidoyl-5,6,7,8-tetrahydropteroyl)-L-glutamate	Generator

Molecular Formula

C₂₀H₂₄N₈O₆

Average Mass

472.462

Monoisotopic Mass

472.181880525

IUPAC Name

(2S)-2-{[4-({[(6S)-2-amino-5-carboximidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

Traditional Name

(2S)-2-{[4-({[(6S)-2-amino-5-carboximidoyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(N(C=N)[C@@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1

InChI Identifier

InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t12-,13-/m0/s1

InChI Key

YCWUVLPMLLBDCU-STQMWFEESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-l-alpha-amino acid
N-formyl-alpha-amino acid
N-formyl-alpha amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty acid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Organopnictogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-acyl-L-glutamic acid (CHEBI:48309 )
N-formyl amino acid (CHEBI:48309 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-3.7	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	6.03	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	222.33 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.53 m³·mol⁻¹	ChemAxon
Polarizability	47.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

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
Archaea/Archaea	Euryarchaeota	2
Bacteria/Eubacteria	Firmicutes	1

Exposure Sources

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

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

5459780

PDB ID

Not Available

ChEBI ID

15639

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 5-formimidoyltetrahydrofolic acid (MMDBc0054280)

MOL for #<Metabolite:0x00007f9253d1ceb8>

3D MOL for #<Metabolite:0x00007f9253d1ceb8>

3D SDF for #<Metabolite:0x00007f9253d1ceb8>

3D-SDF for #<Metabolite:0x00007f9253d1ceb8>

PDB for #<Metabolite:0x00007f9253d1ceb8>

3D PDB for #<Metabolite:0x00007f9253d1ceb8>

SMILES for #<Metabolite:0x00007f9253d1ceb8>

INCHI for #<Metabolite:0x00007f9253d1ceb8>

Structure for #<Metabolite:0x00007f9253d1ceb8>

3D Structure for #<Metabolite:0x00007f9253d1ceb8>