MiMeDB: Showing metabocard for Vomitoxin (MMDBc0006502)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:40:58 UTC

Update Date

2022-08-31 06:25:30 UTC

Metabolite ID

MMDBc0006502

Metabolite Identification

Common Name

Vomitoxin

Description

Vomitoxin, also known as deoxynivalenol or DON, belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. Thus, vomitoxin is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on Vomitoxin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101402D          

 25 28  0  0  1  0            999 V2000
    4.0536    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    0.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8809    0.5592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2264   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -0.7398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4690    1.0243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1133   -0.7139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8037   -0.2622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0084    0.2357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4945   -1.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    0.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -1.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286    1.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    0.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -0.9861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    1.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  6  0  0  0
 13  4  1  0  0  0  0
 14  5  1  1  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
  8 17  1  1  0  0  0
 18 10  2  0  0  0  0
 11 19  1  1  0  0  0
 20  6  1  0  0  0  0
 15 20  1  1  0  0  0
 21  9  1  0  0  0  0
 21 12  1  0  0  0  0
  8 22  1  6  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
 12 25  1  6  0  0  0
M  END


  Mrv1652305152101402D          

 25 28  0  0  1  0            999 V2000
    4.0536    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    0.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8809    0.5592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2264   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -0.7398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4690    1.0243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1133   -0.7139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8037   -0.2622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0084    0.2357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4945   -1.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    0.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -1.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286    1.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    0.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -0.9861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    1.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  6  0  0  0
 13  4  1  0  0  0  0
 14  5  1  1  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
  8 17  1  1  0  0  0
 18 10  2  0  0  0  0
 11 19  1  1  0  0  0
 20  6  1  0  0  0  0
 15 20  1  1  0  0  0
 21  9  1  0  0  0  0
 21 12  1  0  0  0  0
  8 22  1  6  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
 12 25  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006502

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(O)C[C@@]2(C)[C@@]3(CO3)[C@]1([H])O[C@]1([H])C=C(C)C(=O)[C@@]([H])(O)[C@]21CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15-/m1/s1

> <INCHI_KEY>
LINOMUASTDIRTM-LZTLOYDTSA-N

> <FORMULA>
C15H20O6

> <MOLECULAR_WEIGHT>
296.319

> <EXACT_MASS>
296.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.330883790807736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-4'-one

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.9686968903333336

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.057467154231482

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.679137950165813

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8416551078886947

> <JCHEM_POLAR_SURFACE_AREA>
99.52000000000001

> <JCHEM_REFRACTIVITY>
71.6206

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-4'-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       7.567   1.436   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.279  -2.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.911   1.686   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.616  -0.851   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.338  -2.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.865   1.626   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.167   0.794   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.080   0.593   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.511   1.044   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.023  -0.739   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.623  -1.381   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.875   1.912   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.078  -1.333   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.367  -0.489   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.882   0.440   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.656  -2.824   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.453   0.737   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.278  -1.631   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.407  -2.706   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.401   0.182   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.402   2.113   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      -0.613   1.968   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.767   0.152   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       6.092  -1.841   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.804   3.450   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3    7    9                                                       
CONECT    4    8   13                                                       
CONECT    5   14   16                                                       
CONECT    6   15   20                                                       
CONECT    7    1    3   10                                                  
CONECT    8    4   12   17   22                                             
CONECT    9    3   14   21   23                                             
CONECT   10    7   11   18                                                  
CONECT   11   10   14   19   24                                             
CONECT   12    8   15   21   25                                             
CONECT   13    2    4   14   15                                             
CONECT   14    5    9   11   13                                             
CONECT   15    6   12   13   20                                             
CONECT   16    5                                                            
CONECT   17    8                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20    6   15                                                       
CONECT   21    9   12                                                       
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

Synonyms

Value	Source
Deoxynivalenol	Kegg
DON	Kegg
3-Epi-deoxynivalenol	MeSH
3-Epi-DON	MeSH

Molecular Formula

C₁₅H₂₀O₆

Average Mass

296.319

Monoisotopic Mass

296.125988364

IUPAC Name

(1'R,2R,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-4'-one

Traditional Name

(1'R,2R,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-4'-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)C[C@@]2(C)[C@@]3(CO3)[C@]1([H])O[C@]1([H])C=C(C)C(=O)[C@@]([H])(O)[C@]21CO

InChI Identifier

InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15-/m1/s1

InChI Key

LINOMUASTDIRTM-LZTLOYDTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Trichothecenes

Alternative Parents

Substituents

Trichothecene skeleton
Cyclohexenone
Oxepane
Oxane
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

trichothecene (CHEBI:10022 )
Trichothecane sesquiterpenoids (C09747 )
Trichothecenes (C09747 )
Trichothecane sesquiterpenoids (LMPR0103180002 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	36 g/L	ALOGPS
logP	-0.76	ALOGPS
logP	-0.97	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.52 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.62 m³·mol⁻¹	ChemAxon
Polarizability	29.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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

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	2	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

390849

KEGG Compound ID

C09747

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vomitoxin

METLIN ID

Not Available

PubChem Compound

442408

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 Vomitoxin (MMDBc0006502)

MOL for #<Metabolite:0x00007fdb5209c830>

3D MOL for #<Metabolite:0x00007fdb5209c830>

3D SDF for #<Metabolite:0x00007fdb5209c830>

3D-SDF for #<Metabolite:0x00007fdb5209c830>

PDB for #<Metabolite:0x00007fdb5209c830>

3D PDB for #<Metabolite:0x00007fdb5209c830>

SMILES for #<Metabolite:0x00007fdb5209c830>

INCHI for #<Metabolite:0x00007fdb5209c830>

Structure for #<Metabolite:0x00007fdb5209c830>

3D Structure for #<Metabolite:0x00007fdb5209c830>