MiMeDB: Showing metabocard for Sevadicin (MMDBc0020384)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:23:46 UTC

Update Date

2022-08-31 06:46:45 UTC

Metabolite ID

MMDBc0020384

Metabolite Identification

Common Name

Sevadicin

Description

Sevadicin, also known as D-phe-D-ala-TRP, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Sevadicin is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112232D          

 34 36  0  0  1  0            999 V2000
   -0.6880   -2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8269   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1240   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200   -1.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7650   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -1.5714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -2.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -1.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511   -0.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 14  1  1  1  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 18 24  1  1  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 26 22  2  0  0  0  0
 20 27  1  1  0  0  0
 27 21  2  0  0  0  0
 21 28  1  4  0  0  0
 22 29  1  4  0  0  0
 30 23  2  0  0  0  0
 31 23  1  0  0  0  0
 14 32  1  6  0  0  0
 18 33  1  1  0  0  0
 20 34  1  1  0  0  0
M  END


  Mrv1652305152112232D          

 34 36  0  0  1  0            999 V2000
   -0.6880   -2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8269   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1240   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200   -1.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7650   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -1.5714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -2.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -1.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511   -0.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 14  1  1  1  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 18 24  1  1  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 26 22  2  0  0  0  0
 20 27  1  1  0  0  0
 27 21  2  0  0  0  0
 21 28  1  4  0  0  0
 22 29  1  4  0  0  0
 30 23  2  0  0  0  0
 31 23  1  0  0  0  0
 14 32  1  6  0  0  0
 18 33  1  1  0  0  0
 20 34  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020384

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](N)(CC1=CC=CC=C1)C(O)=N[C@]([H])(C)C(O)=N[C@@]([H])(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N4O4/c1-14(26-22(29)18(24)11-15-7-3-2-4-8-15)21(28)27-20(23(30)31)12-16-13-25-19-10-6-5-9-17(16)19/h2-10,13-14,18,20,25H,11-12,24H2,1H3,(H,26,29)(H,27,28)(H,30,31)/t14-,18-,20+/m1/s1

> <INCHI_KEY>
NEHSHYOUIWBYSA-DJKXOVBDSA-N

> <FORMULA>
C23H26N4O4

> <MOLECULAR_WEIGHT>
422.485

> <EXACT_MASS>
422.195405333

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.99709376761781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.7361988092132749

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.976815840684184

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.318188116271685

> <JCHEM_PKA_STRONGEST_BASIC>
9.534677293291459

> <JCHEM_POLAR_SURFACE_AREA>
144.29

> <JCHEM_REFRACTIVITY>
116.46

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -1.284  -4.582   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.907  -2.749   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.877  -3.894   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.432  -1.285   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.371  -3.574   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.925  -0.965   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.388  -1.789   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.315  -3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.895  -2.109   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.358  -2.933   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.839  -1.973   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.852  -2.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.887   0.957   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -6.834  -4.398   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -3.821  -3.757   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -0.333  -1.652   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      -2.869  -0.828   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.376  -1.148   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.393   0.636   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.411   2.421   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      -0.808  -3.117   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.882  -1.469   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.619   1.277   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    3   15                                                       
CONECT    8    4   15                                                       
CONECT    9    5   17                                                       
CONECT   10    6   19                                                       
CONECT   11   15   18                                                       
CONECT   12   16   20                                                       
CONECT   13   16   25                                                       
CONECT   14    1   21   26   32                                             
CONECT   15    7    8   11                                                  
CONECT   16   12   13   17                                                  
CONECT   17    9   16   19                                                  
CONECT   18   11   22   24   33                                             
CONECT   19   10   17   25                                                  
CONECT   20   12   23   27   34                                             
CONECT   21   14   27   28                                                  
CONECT   22   18   26   29                                                  
CONECT   23   20   30   31                                                  
CONECT   24   18                                                            
CONECT   25   13   19                                                       
CONECT   26   14   22                                                       
CONECT   27   20   21                                                       
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   23                                                            
CONECT   32   14                                                            
CONECT   33   18                                                            
CONECT   34   20                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

Synonyms

Value	Source
D-Phe-D-ala-TRP	MeSH

Molecular Formula

C₂₃H₂₆N₄O₄

Average Mass

422.485

Monoisotopic Mass

422.195405333

IUPAC Name

(2S)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-3-(1H-indol-3-yl)propanoic acid

Traditional Name

(2S)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](N)(CC1=CC=CC=C1)C(O)=N[C@]([H])(C)C(O)=N[C@@]([H])(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C23H26N4O4/c1-14(26-22(29)18(24)11-15-7-3-2-4-8-15)21(28)27-20(23(30)31)12-16-13-25-19-10-6-5-9-17(16)19/h2-10,13-14,18,20,25H,11-12,24H2,1H3,(H,26,29)(H,27,28)(H,30,31)/t14-,18-,20+/m1/s1

InChI Key

NEHSHYOUIWBYSA-DJKXOVBDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Indolyl carboxylic acid derivative
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Amphetamine or derivatives
Indole
Indole or derivatives
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Fatty amide
Fatty acyl
Pyrrole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Primary amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	0.1	ALOGPS
logP	0.74	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	116.46 m³·mol⁻¹	ChemAxon
Polarizability	44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

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	Firmicutes	1		Metabolic reconstruction

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

78442852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101892540

PDB ID

Not Available

ChEBI ID

156456

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Sevadicin (MMDBc0020384)

MOL for #<Metabolite:0x00007fed1597ec80>

3D MOL for #<Metabolite:0x00007fed1597ec80>

3D SDF for #<Metabolite:0x00007fed1597ec80>

3D-SDF for #<Metabolite:0x00007fed1597ec80>

PDB for #<Metabolite:0x00007fed1597ec80>

3D PDB for #<Metabolite:0x00007fed1597ec80>

SMILES for #<Metabolite:0x00007fed1597ec80>

INCHI for #<Metabolite:0x00007fed1597ec80>

Structure for #<Metabolite:0x00007fed1597ec80>

3D Structure for #<Metabolite:0x00007fed1597ec80>