MiMeDB: Showing metabocard for 5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylic acid (MMDBc0055560)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:58:52 UTC

Update Date

2022-08-12 20:09:24 UTC

Metabolite ID

MMDBc0055560

Metabolite Identification

Common Name

5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylic acid

Description

(1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate, also known as 5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylate, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221582D          

 27 27  0  0  1  0            999 V2000
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  7  8  1  6  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  1  0  0  0
 15  8  2  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 12 18  1  6  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23  6  1  0  0  0  0
  9 23  1  1  0  0  0
  7 24  1  1  0  0  0
  9 25  1  6  0  0  0
 11 26  1  6  0  0  0
 12 27  1  1  0  0  0
M  CHG  3  17  -1  20  -1  22  -1
M  END


  Mrv1652306172221582D          

 27 27  0  0  1  0            999 V2000
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  7  8  1  6  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  1  0  0  0
 15  8  2  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 12 18  1  6  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23  6  1  0  0  0  0
  9 23  1  1  0  0  0
  7 24  1  1  0  0  0
  9 25  1  6  0  0  0
 11 26  1  6  0  0  0
 12 27  1  1  0  0  0
M  CHG  3  17  -1  20  -1  22  -1
M  END
> <DATABASE_ID>
MMDBc0055560

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(O)[C@@]([H])(OC(=C)C([O-])=O)C=C[C@]([H])(C(=O)CCC([O-])=O)[C@@]1([H])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1

> <INCHI_KEY>
XYCATPIYKOARSZ-OAIFWDMCSA-K

> <FORMULA>
C14H13O9

> <MOLECULAR_WEIGHT>
325.251

> <EXACT_MASS>
325.057602738

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.79645068325454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,6S)-5-[(1-carboxyeth-1-en-1-yl)oxy]-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylate

> <JCHEM_LOGP>
-0.5986455150000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.760286904779312

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.188935401161892

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4197602293226232

> <JCHEM_POLAR_SURFACE_AREA>
166.92

> <JCHEM_REFRACTIVITY>
106.62979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6S)-5-[(1-carboxyeth-1-en-1-yl)oxy]-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0       0.000   6.160   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.335   6.160   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.334   8.470   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.001   8.470   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    4    7                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3   10                                                       
CONECT    6    1   13   23                                                  
CONECT    7    2    8   11   24                                             
CONECT    8    3    7   15                                                  
CONECT    9    4   12   23   25                                             
CONECT   10    5   16   17                                                  
CONECT   11    7   12   14   26                                             
CONECT   12    9   11   18   27                                             
CONECT   13    6   19   20                                                  
CONECT   14   11   21   22                                                  
CONECT   15    8                                                            
CONECT   16   10                                                            
CONECT   17   10                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   14                                                            
CONECT   23    6    9                                                       
CONECT   24    7                                                            
CONECT   25    9                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

Synonyms

Value	Source
5-Enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylate	ChEBI
5-Enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylic acid	Generator
(1R,2S,5S,6S)-2-(3-Carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid	Generator

Molecular Formula

C₁₄H₁₃O₉

Average Mass

325.251

Monoisotopic Mass

325.057602738

IUPAC Name

(1R,2S,5S,6S)-5-[(1-carboxyeth-1-en-1-yl)oxy]-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylate

Traditional Name

(1R,2S,5S,6S)-5-[(1-carboxyeth-1-en-1-yl)oxy]-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)[C@@]([H])(OC(=C)C([O-])=O)C=C[C@]([H])(C(=O)CCC([O-])=O)[C@@]1([H])C([O-])=O

InChI Identifier

InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1

InChI Key

XYCATPIYKOARSZ-OAIFWDMCSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Gamma-keto acid
Beta-hydroxy acid
Hydroxy acid
Keto acid
Secondary alcohol
Ketone
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic anion
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

tricarboxylic acid trianion (CHEBI:58818 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-0.6	ChemAxon
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	166.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.63 m³·mol⁻¹	ChemAxon
Polarizability	28.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	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
Bacteria	Cyanobacteria	30	Human
Bacteria	Proteobacteria	113	Pig ; Human feces; Cattle ; Human ; River trout ; Chicken
Bacteria	Verrucomicrobia	1	Human ; Human feces
Bacteria	Actinobacteria	40	Human ; Human feces; Cattle
Bacteria	Firmicutes	46	Human ; Human feces; Cattle
Bacteria	Bacteroidetes	11	Human ; Human feces
Bacteria	Chloroflexi	3
Bacteria	Chlorobi	10
Archaea/Archaea	Euryarchaeota	6
Bacteria	Chlamydiae	1	Human
Bacteria	nah	1

Exposure Sources

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

26331378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46224561

PDB ID

Not Available

ChEBI ID

58818

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-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylic acid (MMDBc0055560)

MOL for #<Metabolite:0x00007fdb5053cce8>

3D MOL for #<Metabolite:0x00007fdb5053cce8>

3D SDF for #<Metabolite:0x00007fdb5053cce8>

3D-SDF for #<Metabolite:0x00007fdb5053cce8>

PDB for #<Metabolite:0x00007fdb5053cce8>

3D PDB for #<Metabolite:0x00007fdb5053cce8>

SMILES for #<Metabolite:0x00007fdb5053cce8>

INCHI for #<Metabolite:0x00007fdb5053cce8>

Structure for #<Metabolite:0x00007fdb5053cce8>

3D Structure for #<Metabolite:0x00007fdb5053cce8>