MiMeDB: Showing metabocard for Stemphyloxin I (MMDBc0028734)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 18:30:13 UTC

Update Date

2022-08-31 06:53:55 UTC

Metabolite ID

MMDBc0028734

Metabolite Identification

Common Name

Stemphyloxin I

Description

Stemphyloxin I, also known as deacyl-FR 225654, belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups. Stemphyloxin I is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Stemphyloxin I.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152120302D          

 34 35  0  0  1  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  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
   -1.5269   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1620   -3.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   -2.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -3.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -4.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
 12  2  1  6  0  0  0
 12  9  1  0  0  0  0
 13  6  1  1  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  6  0  0  0
 18 14  1  0  0  0  0
 19  3  1  6  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20  4  1  1  0  0  0
 20 15  1  6  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21  5  1  6  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24 15  2  0  0  0  0
 25 18  2  0  0  0  0
 19 26  1  1  0  0  0
 21 27  1  1  0  0  0
 28  7  1  0  0  0  0
 29  8  1  0  0  0  0
 12 30  1  1  0  0  0
 13 31  1  6  0  0  0
 14 32  1  1  0  0  0
 16 33  1  6  0  0  0
 17 34  1  1  0  0  0
M  END


  Mrv1652305152120302D          

 34 35  0  0  1  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  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
   -1.5269   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1620   -3.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   -2.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -3.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -4.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
 12  2  1  6  0  0  0
 12  9  1  0  0  0  0
 13  6  1  1  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  6  0  0  0
 18 14  1  0  0  0  0
 19  3  1  6  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20  4  1  1  0  0  0
 20 15  1  6  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21  5  1  6  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24 15  2  0  0  0  0
 25 18  2  0  0  0  0
 19 26  1  1  0  0  0
 21 27  1  1  0  0  0
 28  7  1  0  0  0  0
 29  8  1  0  0  0  0
 12 30  1  1  0  0  0
 13 31  1  6  0  0  0
 14 32  1  1  0  0  0
 16 33  1  6  0  0  0
 17 34  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0028734

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(O)=C(/[H])C(=O)[C@@]1(C)[C@@]([H])([C@@]([H])(CC)CO)[C@](C)(O)C(=O)[C@@]2([H])C[C@](C)(O)C[C@@]([H])(C)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O6/c1-6-13(11-23)17-20(4,15(24)7-8-22)16-12(2)9-19(3,26)10-14(16)18(25)21(17,5)27/h7-8,12-14,16-17,22-23,26-27H,6,9-11H2,1-5H3/b8-7-/t12-,13+,14+,16+,17-,19-,20-,21+/m1/s1

> <INCHI_KEY>
YRECHDUAXCBBOZ-HOCCXODSSA-N

> <FORMULA>
C21H34O6

> <MOLECULAR_WEIGHT>
382.497

> <EXACT_MASS>
382.235538815

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.41581172557736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,4aS,5R,7R,8aS)-2,7-dihydroxy-3-[(2R)-1-hydroxybutan-2-yl]-4-[(2Z)-3-hydroxyprop-2-enoyl]-2,4,5,7-tetramethyl-decahydronaphthalen-1-one

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.9428575096666654

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.006507374595522

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.900523289013092

> <JCHEM_PKA_STRONGEST_BASIC>
-2.59940839343665

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
102.82339999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,4aS,5R,7R,8aS)-2,7-dihydroxy-3-[(2R)-1-hydroxybutan-2-yl]-4-[(2Z)-3-hydroxyprop-2-enoyl]-2,4,5,7-tetramethyl-hexahydronaphthalen-1-one

> <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       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.850  -1.037   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.528   0.677   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.204  -5.707   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.214  -6.887   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   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       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.302  -6.619   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.570  -5.329   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.860   0.677   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.518  -1.037   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0       3.721  -5.974   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.741  -8.334   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   12                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6    1   13                                                       
CONECT    7    8   15   28                                                  
CONECT    8    7   22   29                                                  
CONECT    9   12   19                                                       
CONECT   10   14   19                                                       
CONECT   11   13   23                                                       
CONECT   12    2    9   16   30                                             
CONECT   13    6   11   17   31                                             
CONECT   14   10   16   18   32                                             
CONECT   15    7   20   24                                                  
CONECT   16   12   14   20   33                                             
CONECT   17   13   20   21   34                                             
CONECT   18   14   21   25                                                  
CONECT   19    3    9   10   26                                             
CONECT   20    4   15   16   17                                             
CONECT   21    5   17   18   27                                             
CONECT   22    8                                                            
CONECT   23   11                                                            
CONECT   24   15                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   21                                                            
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

Synonyms

Value	Source
Deacyl-FR 225654	ChEBI

Molecular Formula

C₂₁H₃₄O₆

Average Mass

382.497

Monoisotopic Mass

382.235538815

IUPAC Name

(2S,3R,4R,4aS,5R,7R,8aS)-2,7-dihydroxy-3-[(2R)-1-hydroxybutan-2-yl]-4-[(2Z)-3-hydroxyprop-2-enoyl]-2,4,5,7-tetramethyl-decahydronaphthalen-1-one

Traditional Name

(2S,3R,4R,4aS,5R,7R,8aS)-2,7-dihydroxy-3-[(2R)-1-hydroxybutan-2-yl]-4-[(2Z)-3-hydroxyprop-2-enoyl]-2,4,5,7-tetramethyl-hexahydronaphthalen-1-one

CAS Registry Number

Not Available

SMILES

[H]\C(O)=C(/[H])C(=O)[C@@]1(C)[C@@]([H])([C@@]([H])(CC)CO)[C@](C)(O)C(=O)[C@@]2([H])C[C@](C)(O)C[C@@]([H])(C)[C@]12[H]

InChI Identifier

InChI=1S/C21H34O6/c1-6-13(11-23)17-20(4,15(24)7-8-22)16-12(2)9-19(3,26)10-14(16)18(25)21(17,5)27/h7-8,12-14,16-17,22-23,26-27H,6,9-11H2,1-5H3/b8-7-/t12-,13+,14+,16+,17-,19-,20-,21+/m1/s1

InChI Key

YRECHDUAXCBBOZ-HOCCXODSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Acyloins

Alternative Parents

Substituents

Acyloin
Vinylogous acid
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Cyclic alcohol
Acryloyl-group
Ketone
Enol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.65 g/L	ALOGPS
logP	1.43	ALOGPS
logP	1.94	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.9	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.82 m³·mol⁻¹	ChemAxon
Polarizability	41.42 Å³	ChemAxon
Number of Rings	2	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

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
Eukaryota/Fungi	Ascomycota	2		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

C00000534

Chemspider ID

4944921

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440666

PDB ID

Not Available

ChEBI ID

145070

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 Stemphyloxin I (MMDBc0028734)

MOL for #<Metabolite:0x00007fdb50ad0498>

3D MOL for #<Metabolite:0x00007fdb50ad0498>

3D SDF for #<Metabolite:0x00007fdb50ad0498>

3D-SDF for #<Metabolite:0x00007fdb50ad0498>

PDB for #<Metabolite:0x00007fdb50ad0498>

3D PDB for #<Metabolite:0x00007fdb50ad0498>

SMILES for #<Metabolite:0x00007fdb50ad0498>

INCHI for #<Metabolite:0x00007fdb50ad0498>

Structure for #<Metabolite:0x00007fdb50ad0498>

3D Structure for #<Metabolite:0x00007fdb50ad0498>