MiMeDB: Showing metabocard for Blasticidin S (MMDBc0020587)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:43:59 UTC

Update Date

2022-12-15 22:51:45 UTC

Metabolite ID

MMDBc0020587

Metabolite Identification

Common Name

Blasticidin S

Description

blasticidin S belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. A blasticidin that is an antibiotic obtained from Streptomyces griseochromogene. blasticidin S is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05041400582D          

 34 35  0  0  1  0            999 V2000
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  1  0  0  0
  9 18  1  1  0  0  0
 19 11  2  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 10 22  1  6  0  0  0
 22 12  2  0  0  0  0
 23 11  1  0  0  0  0
 23 17  2  0  0  0  0
 24  1  1  0  0  0  0
 24  6  1  0  0  0  0
 24 16  1  0  0  0  0
 25  7  1  0  0  0  0
 13 25  1  1  0  0  0
 25 17  1  0  0  0  0
 12 26  1  4  0  0  0
 27 15  2  0  0  0  0
 28 15  1  0  0  0  0
 29 17  1  0  0  0  0
 30 13  1  0  0  0  0
 30 14  1  0  0  0  0
  9 31  1  1  0  0  0
 10 32  1  1  0  0  0
 13 33  1  6  0  0  0
 14 34  1  6  0  0  0
M  END


  Mrv0541 05041400582D          

 34 35  0  0  1  0            999 V2000
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  1  0  0  0
  9 18  1  1  0  0  0
 19 11  2  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 10 22  1  6  0  0  0
 22 12  2  0  0  0  0
 23 11  1  0  0  0  0
 23 17  2  0  0  0  0
 24  1  1  0  0  0  0
 24  6  1  0  0  0  0
 24 16  1  0  0  0  0
 25  7  1  0  0  0  0
 13 25  1  1  0  0  0
 25 17  1  0  0  0  0
 12 26  1  4  0  0  0
 27 15  2  0  0  0  0
 28 15  1  0  0  0  0
 29 17  1  0  0  0  0
 30 13  1  0  0  0  0
 30 14  1  0  0  0  0
  9 31  1  1  0  0  0
 10 32  1  1  0  0  0
 13 33  1  6  0  0  0
 14 34  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020587

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCN(C)C(N)=N)CC(O)=N[C@@]1([H])C=C[C@@]([H])(O[C@]1([H])C(O)=O)N1C=CC(=N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1

> <INCHI_KEY>
CXNPLSGKWMLZPZ-ZNIXKSQXSA-N

> <FORMULA>
C17H26N8O5

> <MOLECULAR_WEIGHT>
422.4389

> <EXACT_MASS>
422.202615982

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
41.4143889072417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,6R)-3-{[(3S)-3-amino-1-hydroxy-5-(1-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-5.060607762549216

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.861382210196396

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3103310144872964

> <JCHEM_PKA_STRONGEST_BASIC>
12.226976424195092

> <JCHEM_POLAR_SURFACE_AREA>
217.92999999999995

> <JCHEM_REFRACTIVITY>
128.3576

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
blasticidin S

> <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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2    3   10                                                       
CONECT    3    2   13                                                       
CONECT    4    6    9                                                       
CONECT    5    7   11                                                       
CONECT    6    4   24                                                       
CONECT    7    5   25                                                       
CONECT    8    9   12                                                       
CONECT    9    4    8   18   31                                             
CONECT   10    2   14   22   32                                             
CONECT   11    5   19   23                                                  
CONECT   12    8   22   26                                                  
CONECT   13    3   25   30   33                                             
CONECT   14   10   15   30   34                                             
CONECT   15   14   27   28                                                  
CONECT   16   20   21   24                                                  
CONECT   17   23   25   29                                                  
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20   16                                                            
CONECT   21   16                                                            
CONECT   22   10   12                                                       
CONECT   23   11   17                                                       
CONECT   24    1    6   16                                                  
CONECT   25    7   13   17                                                  
CONECT   26   12                                                            
CONECT   27   15                                                            
CONECT   28   15                                                            
CONECT   29   17                                                            
CONECT   30   13   14                                                       
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

Synonyms

Value	Source
Blasticidin-S	ChEBI
Blasticidin S, dodecyl sulfate, (S)-isomer	MeSH
Blasticidin S, hydrochloride, (S)-isomer	MeSH
Blasticidin S, monohydrochloride, (S)-isomer	MeSH
Blasticidin S, methyl sulfate, (S)-isomer	MeSH
Blasticidin S, carbamodithioate, (S)-isomer	MeSH

Molecular Formula

C₁₇H₂₆N₈O₅

Average Mass

422.4389

Monoisotopic Mass

422.202615982

IUPAC Name

(2S,3S,6R)-3-{[(3S)-3-amino-1-hydroxy-5-(1-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid

Traditional Name

blasticidin S

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCN(C)C(N)=N)CC(O)=N[C@@]1([H])C=C[C@@]([H])(O[C@]1([H])C(O)=O)N1C=CC(=N)N=C1O

InChI Identifier

InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1

InChI Key

CXNPLSGKWMLZPZ-ZNIXKSQXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Aminopyrimidine
Pyrimidone
Fatty amide
Hydropyrimidine
N-acyl-amine
Pyran
Pyrimidine
Fatty acyl
Imidolactam
Heteroaromatic compound
Carboxamide group
Guanidine
Amino acid
Secondary carboxylic acid amide
Oxacycle
Organoheterocyclic compound
Carboximidamide
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Primary aliphatic amine
Imine
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Amine
Carbonyl group
Organooxygen compound
Organic oxygen compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

antibiotic antifungal agent (CHEBI:15353 )
blasticidin (CHEBI:15353 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.084 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-5.1	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	12.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	217.93 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	128.36 m³·mol⁻¹	ChemAxon
Polarizability	41.41 Å³	ChemAxon
Number of Rings	2	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

Cytoplasm
Extracellular

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0012856	Blasticidin S	deaminohydroxyblasticidin S	Blasticidin-S deaminase	Deamination	RHEA	34755880

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	2		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	3	Human feces
Bacteria	Firmicutes	1	Human

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

C00027948

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

blasticidin-s

BiGG ID

Not Available

Wikipedia Link

Blasticidin_S

METLIN ID

Not Available

PubChem Compound

170012

PDB ID

Not Available

ChEBI ID

15353

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 Blasticidin S (MMDBc0020587)

MOL for #<Metabolite:0x0000564af086b280>

3D MOL for #<Metabolite:0x0000564af086b280>

3D SDF for #<Metabolite:0x0000564af086b280>

3D-SDF for #<Metabolite:0x0000564af086b280>

PDB for #<Metabolite:0x0000564af086b280>

3D PDB for #<Metabolite:0x0000564af086b280>

SMILES for #<Metabolite:0x0000564af086b280>

INCHI for #<Metabolite:0x0000564af086b280>

Structure for #<Metabolite:0x0000564af086b280>

3D Structure for #<Metabolite:0x0000564af086b280>