MiMeDB: Showing metabocard for Brevicompanine H (MMDBc0003127)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:15:30 UTC

Update Date

2022-08-31 06:20:31 UTC

Metabolite ID

MMDBc0003127

Metabolite Identification

Common Name

Brevicompanine H

Description

Brevicompanine H belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Brevicompanine H is a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142123152D          

 33 36  0  0  1  0            999 V2000
    3.3664   -2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    2.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    0.9521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8115   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5592    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.0391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0137    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0649    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -1.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    0.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 19 14  1  6  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23  8  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  6  0  0  0
 25 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 16  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 18  2  0  0  0  0
 29 20  1  0  0  0  0
 30 21  2  0  0  0  0
 17 31  1  1  0  0  0
 19 32  1  1  0  0  0
 22 33  1  6  0  0  0
M  END


  Mrv1652305142123152D          

 33 36  0  0  1  0            999 V2000
    3.3664   -2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    2.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    0.9521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8115   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5592    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.0391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0137    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0649    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -1.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    0.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 19 14  1  6  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23  8  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  6  0  0  0
 25 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 16  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 18  2  0  0  0  0
 29 20  1  0  0  0  0
 30 21  2  0  0  0  0
 17 31  1  1  0  0  0
 19 32  1  1  0  0  0
 22 33  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003127

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12C[C@]3(C4=CC=CC=C4N(C(=O)CC)[C@@]3([H])N1C(=O)[C@@]([H])(N=C2O)C(C)C)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N3O3/c1-7-18(28)26-16-12-10-9-11-15(16)24(23(5,6)8-2)13-17-20(29)25-19(14(3)4)21(30)27(17)22(24)26/h8-12,14,17,19,22H,2,7,13H2,1,3-6H3,(H,25,29)/t17-,19-,22-,24+/m0/s1

> <INCHI_KEY>
BBDIFTVRYQWOJP-UNBWHIKDSA-N

> <FORMULA>
C24H31N3O3

> <MOLECULAR_WEIGHT>
409.53

> <EXACT_MASS>
409.23654187

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8107846126362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,7S,9R)-6-hydroxy-9-(2-methylbut-3-en-2-yl)-4-(propan-2-yl)-16-propanoyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.912385550333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.971103837228924

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.623562444598624

> <JCHEM_PKA_STRONGEST_BASIC>
1.3546246742001966

> <JCHEM_POLAR_SURFACE_AREA>
73.21000000000001

> <JCHEM_REFRACTIVITY>
114.41009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,7S,9R)-6-hydroxy-4-isopropyl-9-(2-methylbut-3-en-2-yl)-16-propanoyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       6.284  -4.966   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.400   5.519   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.706  -2.757   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.451  -0.739   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.232   3.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.020   2.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.476  -3.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.280   4.255   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.119   1.777   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.409   0.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.664   2.282   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.244  -0.742   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.848   2.520   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.996  -1.244   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.499   1.275   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.789  -0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.499   1.777   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.248  -2.508   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.169  -0.237   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.044   2.282   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.624  -0.742   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.316   0.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.626   2.861   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.971   1.467   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.121   1.275   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       5.440  -0.980   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       2.788   0.265   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       3.829  -3.106   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.754   3.795   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.913  -2.255   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.286   0.268   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.662  -1.321   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5   23                                                            
CONECT    6   23                                                            
CONECT    7    1   18                                                       
CONECT    8    2   23                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    9   15                                                       
CONECT   12   10   16                                                       
CONECT   13   17   24                                                       
CONECT   14    3    4   19                                                  
CONECT   15   11   16   24                                                  
CONECT   16   12   15   26                                                  
CONECT   17   13   20   27   31                                             
CONECT   18    7   26   28                                                  
CONECT   19   14   21   25   32                                             
CONECT   20   17   25   29                                                  
CONECT   21   19   27   30                                                  
CONECT   22   24   26   27   33                                             
CONECT   23    5    6    8   24                                             
CONECT   24   13   15   22   23                                             
CONECT   25   19   20                                                       
CONECT   26   16   18   22                                                  
CONECT   27   17   21   22                                                  
CONECT   28   18                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   17                                                            
CONECT   32   19                                                            
CONECT   33   22                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

Synonyms

Not Available

Molecular Formula

C₂₄H₃₁N₃O₃

Average Mass

409.53

Monoisotopic Mass

409.23654187

IUPAC Name

(1R,4S,7S,9R)-6-hydroxy-9-(2-methylbut-3-en-2-yl)-4-(propan-2-yl)-16-propanoyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one

Traditional Name

(1R,4S,7S,9R)-6-hydroxy-4-isopropyl-9-(2-methylbut-3-en-2-yl)-16-propanoyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@]3(C4=CC=CC=C4N(C(=O)CC)[C@@]3([H])N1C(=O)[C@@]([H])(N=C2O)C(C)C)C(C)(C)C=C

InChI Identifier

InChI=1S/C24H31N3O3/c1-7-18(28)26-16-12-10-9-11-15(16)24(23(5,6)8-2)13-17-20(29)25-19(14(3)4)21(30)27(17)22(24)26/h8-12,14,17,19,22H,2,7,13H2,1,3-6H3,(H,25,29)/t17-,19-,22-,24+/m0/s1

InChI Key

BBDIFTVRYQWOJP-UNBWHIKDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Indole
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Benzenoid
Pyrrolidine
Pyrrole
Tertiary carboxylic acid amide
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
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	0.045 g/L	ALOGPS
logP	3.22	ALOGPS
logP	3.91	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	1.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.41 m³·mol⁻¹	ChemAxon
Polarizability	44.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

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

78436513

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44203548

PDB ID

Not Available

ChEBI ID

Not Available

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 Brevicompanine H (MMDBc0003127)

MOL for #<Metabolite:0x00007fdaf1812a08>

3D MOL for #<Metabolite:0x00007fdaf1812a08>

3D SDF for #<Metabolite:0x00007fdaf1812a08>

3D-SDF for #<Metabolite:0x00007fdaf1812a08>

PDB for #<Metabolite:0x00007fdaf1812a08>

3D PDB for #<Metabolite:0x00007fdaf1812a08>

SMILES for #<Metabolite:0x00007fdaf1812a08>

INCHI for #<Metabolite:0x00007fdaf1812a08>

Structure for #<Metabolite:0x00007fdaf1812a08>

3D Structure for #<Metabolite:0x00007fdaf1812a08>