MiMeDB: Showing metabocard for Diacetoxyscirpenol (MMDBc0002514)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:51:37 UTC

Update Date

2022-12-15 22:51:43 UTC

Metabolite ID

MMDBc0002514

Metabolite Identification

Common Name

Diacetoxyscirpenol

Description

Diacetoxyscirpenol, also known as anguidin, 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. Based on a literature review a significant number of articles have been published on Diacetoxyscirpenol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122512D          

 30 33  0  0  1  0            999 V2000
    4.4116    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4010    1.0612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6878    0.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8270    1.7678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4714    0.0296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1617    0.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3665    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    0.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    0.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -0.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    2.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  6  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 18  8  1  1  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 14 22  1  1  0  0  0
 23  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24  9  1  0  0  0  0
 24 19  1  0  0  0  0
 25 12  1  0  0  0  0
 15 25  1  6  0  0  0
 26 13  1  0  0  0  0
 26 16  1  0  0  0  0
 13 27  1  1  0  0  0
 14 28  1  6  0  0  0
 15 29  1  1  0  0  0
 16 30  1  6  0  0  0
M  END


  Mrv1652305142122512D          

 30 33  0  0  1  0            999 V2000
    4.4116    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4010    1.0612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6878    0.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8270    1.7678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4714    0.0296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1617    0.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3665    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    0.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    0.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -0.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    2.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  6  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 18  8  1  1  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 14 22  1  1  0  0  0
 23  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24  9  1  0  0  0  0
 24 19  1  0  0  0  0
 25 12  1  0  0  0  0
 15 25  1  6  0  0  0
 26 13  1  0  0  0  0
 26 16  1  0  0  0  0
 13 27  1  1  0  0  0
 14 28  1  6  0  0  0
 15 29  1  1  0  0  0
 16 30  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002514

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(O)[C@@]([H])(OC(C)=O)[C@@]2(C)C3(CO3)[C@]1([H])O[C@]1([H])C=C(C)CC[C@]21COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19?/m1/s1

> <INCHI_KEY>
AUGQEEXBDZWUJY-OJDFBNRNSA-N

> <FORMULA>
C19H26O7

> <MOLECULAR_WEIGHT>
366.41

> <EXACT_MASS>
366.167853177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.39172322107001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1'S,2'R,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-yl]methyl acetate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.3769996053333339

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072307128184754

> <JCHEM_PKA_STRONGEST_BASIC>
-3.641972862131988

> <JCHEM_POLAR_SURFACE_AREA>
94.59000000000002

> <JCHEM_REFRACTIVITY>
89.0997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2'R,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-ylmethyl acetate

> <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       8.235   2.824   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.992  -1.487   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.348  -1.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.947  -1.472   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.691   0.649   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.291   0.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.579   3.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.006  -0.641   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.534   3.013   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.835   2.182   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.673  -0.692   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.279  -0.201   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.179   2.432   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.749   1.981   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.284   0.537   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.544   3.300   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.747   0.055   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.035   0.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.551   1.828   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.602   0.537   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.705   1.279   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.785   2.125   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.325  -1.436   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.069   1.570   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.215  -0.572   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.071   3.500   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       5.435   1.540   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.189   0.759   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.654  -0.958   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.701   4.588   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   17                                                            
CONECT    5    6   10                                                       
CONECT    6    5   18                                                       
CONECT    7   10   13                                                       
CONECT    8   18   23                                                       
CONECT    9   19   24                                                       
CONECT   10    1    5    7                                                  
CONECT   11    2   20   23                                                  
CONECT   12    3   21   25                                                  
CONECT   13    7   18   26   27                                             
CONECT   14   15   16   22   28                                             
CONECT   15   14   17   25   29                                             
CONECT   16   14   19   26   30                                             
CONECT   17    4   15   18   19                                             
CONECT   18    6    8   13   17                                             
CONECT   19    9   16   17   24                                             
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   14                                                            
CONECT   23    8   11                                                       
CONECT   24    9   19                                                       
CONECT   25   12   15                                                       
CONECT   26   13   16                                                       
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

Synonyms

Value	Source
4,15-Di-O-acetylscirpenol	MeSH
4,15-Diacetoxyscirp-9-en-3-ol	MeSH
4,15-Diacetoxyscirpen-3-ol	MeSH
Trichothec-9-ene-3alpha, 4beta, 15-triol, 12,13-epoxy-, 4,15-diacetate	MeSH
Anguidin	MeSH
Anguidine	MeSH

Molecular Formula

C₁₉H₂₆O₇

Average Mass

366.41

Monoisotopic Mass

366.167853177

IUPAC Name

[(1'S,2'R,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-yl]methyl acetate

Traditional Name

(1'S,2'R,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)[C@@]([H])(OC(C)=O)[C@@]2(C)C3(CO3)[C@]1([H])O[C@]1([H])C=C(C)CC[C@]21COC(C)=O

InChI Identifier

InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19?/m1/s1

InChI Key

AUGQEEXBDZWUJY-OJDFBNRNSA-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
Oxepane
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.03 g/L	ALOGPS
logP	1.03	ALOGPS
logP	0.38	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	94.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	89.1 m³·mol⁻¹	ChemAxon
Polarizability	37.39 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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	3	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

C00003129

Chemspider ID

78441976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diacetoxyscirpenol

METLIN ID

Not Available

PubChem Compound

301118

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 Diacetoxyscirpenol (MMDBc0002514)

MOL for #<Metabolite:0x00007fdb4c685338>

3D MOL for #<Metabolite:0x00007fdb4c685338>

3D SDF for #<Metabolite:0x00007fdb4c685338>

3D-SDF for #<Metabolite:0x00007fdb4c685338>

PDB for #<Metabolite:0x00007fdb4c685338>

3D PDB for #<Metabolite:0x00007fdb4c685338>

SMILES for #<Metabolite:0x00007fdb4c685338>

INCHI for #<Metabolite:0x00007fdb4c685338>

Structure for #<Metabolite:0x00007fdb4c685338>

3D Structure for #<Metabolite:0x00007fdb4c685338>