MiMeDB: Showing metabocard for 8-O-methyldihydrosterigmatocystin (MMDBc0055658)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:01:26 UTC

Update Date

2025-10-07 16:09:16 UTC

Metabolite ID

MMDBc0055658

Metabolite Identification

Common Name

8-O-methyldihydrosterigmatocystin

Description

8-O-methyldihydrosterigmatocystin is a secondary metabolite belonging to the class of polyketides. There is limited literature available on this compound, indicating a need for further research to elucidate its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222012D          

 27 31  0  0  1  0            999 V2000
    5.5403    4.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    6.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    3.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498    2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    3.5351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2611    3.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    3.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    5.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    3.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    4.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    3.9164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5256    5.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    4.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    6.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416    3.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586    3.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    4.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    3.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    4.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23  7  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
  9 26  1  1  0  0  0
 19 27  1  1  0  0  0
M  END


  Mrv1652306172222012D          

 27 31  0  0  1  0            999 V2000
    5.5403    4.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    6.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    3.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498    2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    3.5351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2611    3.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    3.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    5.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    3.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    4.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    3.9164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5256    5.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    4.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    6.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416    3.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586    3.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    4.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    3.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    4.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23  7  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
  9 26  1  1  0  0  0
 19 27  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055658

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12OCC[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC1=CC=CC(OC)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-5,8-9,19H,6-7H2,1-2H3/t9-,19+/m0/s1

> <INCHI_KEY>
WSBZDTWHZJNGKQ-ZRNGKTOUSA-N

> <FORMULA>
C19H16O6

> <MOLECULAR_WEIGHT>
340.331

> <EXACT_MASS>
340.094688235

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17272571497919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,7R)-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,9,11,14,16,18-hexaen-13-one

> <JCHEM_LOGP>
2.582506701999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6053847984840837

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
88.0918

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,7R)-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,9,11,14,16,18-hexaen-13-one

> <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      10.342   8.488   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.895  11.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.790   4.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.641   5.920   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.253   4.731   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.452   5.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.071   4.853   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.970  10.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.707   6.599   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.954   7.299   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.566   6.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.507  10.245   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.119   9.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.806   7.678   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.417   7.393   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.194   8.867   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.731   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.343   7.583   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.659   7.311   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.581  10.056   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.805   8.582   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.358  11.529   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.758   6.232   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.029   6.204   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.404   8.829   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0       2.073   5.887   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.024   8.022   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3    4    5                                                       
CONECT    4    3   10                                                       
CONECT    5    3   11                                                       
CONECT    6    7    9                                                       
CONECT    7    6   23                                                       
CONECT    8   12   13                                                       
CONECT    9    6   14   19   26                                             
CONECT   10    4   15   21                                                  
CONECT   11    5   15   24                                                  
CONECT   12    8   16   22                                                  
CONECT   13    8   14   25                                                  
CONECT   14    9   13   18                                                  
CONECT   15   10   11   17                                                  
CONECT   16   12   17   18                                                  
CONECT   17   15   16   20                                                  
CONECT   18   14   16   24                                                  
CONECT   19    9   23   25   27                                             
CONECT   20   17                                                            
CONECT   21    1   10                                                       
CONECT   22    2   12                                                       
CONECT   23    7   19                                                       
CONECT   24   11   18                                                       
CONECT   25   13   19                                                       
CONECT   26    9                                                            
CONECT   27   19                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

Synonyms

Value	Source
1,2-Dihydro-O-methylsterigmatocystin	ChEBI
Dihydromethylsterigmatocystin	Kegg
8-O-Methyldihydrosterigmatocystin	Kegg

Molecular Formula

C₁₉H₁₆O₆

Average Mass

340.331

Monoisotopic Mass

340.094688235

IUPAC Name

(3S,7R)-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,9,11,14,16,18-hexaen-13-one

Traditional Name

(3S,7R)-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,9,11,14,16,18-hexaen-13-one

CAS Registry Number

Not Available

SMILES

[H][C@]12OCC[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC1=CC=CC(OC)=C1C2=O

InChI Identifier

InChI=1S/C19H16O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-5,8-9,19H,6-7H2,1-2H3/t9-,19+/m0/s1

InChI Key

WSBZDTWHZJNGKQ-ZRNGKTOUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sterigmatocystins. These are a group of closely related fungal metabolites chemically characterized by a xanthone moiety fused to a dihydrodifurano or a tetrahydrodifurano moiety. The chemical difference among the various sterigmagocystins are the presence or absence of unsaturation at positions 2 and 3 of the difurano ring system, the substitution pattern on positions 6, 7, and 10 of the xanthone system and/or the substituent on position 3 of the difurano system. They are produced by Aspergilus spp. And Bipolaris spp.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Sterigmatocystins

Sub Class

Not Available

Direct Parent

Sterigmatocystins

Alternative Parents

Substituents

Sterigmatocystin backbone
Xanthone
Dibenzopyran
Xanthene
Chromone
Benzopyran
1-benzopyran
Coumaran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous ester
Tetrahydrofuran
Ether
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cyclic acetal (CHEBI:72678 )
sterigmatocystins (CHEBI:72678 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	2.58	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.09 m³·mol⁻¹	ChemAxon
Polarizability	34.17 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
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

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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	4	Human feces

Exposure Sources

Other Exposures

Source Type	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

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14608351

PDB ID

Not Available

ChEBI ID

72678

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 8-O-methyldihydrosterigmatocystin (MMDBc0055658)

MOL for #<Metabolite:0x00007faddd60edd8>

3D MOL for #<Metabolite:0x00007faddd60edd8>

3D SDF for #<Metabolite:0x00007faddd60edd8>

3D-SDF for #<Metabolite:0x00007faddd60edd8>

PDB for #<Metabolite:0x00007faddd60edd8>

3D PDB for #<Metabolite:0x00007faddd60edd8>

SMILES for #<Metabolite:0x00007faddd60edd8>

INCHI for #<Metabolite:0x00007faddd60edd8>

Structure for #<Metabolite:0x00007faddd60edd8>

3D Structure for #<Metabolite:0x00007faddd60edd8>