ChemFOnt: Showing chemical card for Acetyl-T2 Toxin (CFc000014261)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:54 UTC

Chemfont ID

CFc000014261

Molecule Identification

Common Name

Acetyl-T2 Toxin

Definition

Acetyl-T2 Toxin is a metabolite of Fusarium graminearum, Fusarium poae and Fusarium sporotrichioides. Potential contaminant of cereals.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Acetyl T-2	HMDB
3-Acetyl T-2 toxin	HMDB
Acetyl T-2	HMDB
Acetyl-T-2-toxin	HMDB
T-2 Acetate	HMDB
T-2 Toxin, acetyl	HMDB
10',11'-Bis(acetyloxy)-2'-[(acetyloxy)methyl]-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₆H₃₆O₁₀

Average Molecular Weight

508.558

Monoisotopic Molecular Weight

508.230847372

IUPAC Name

10',11'-bis(acetyloxy)-2'-[(acetyloxy)methyl]-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate

Traditional Name

10',11'-bis(acetyloxy)-2'-[(acetyloxy)methyl]-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate

CAS Registry Number

21259-21-2

SMILES

CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(OC(C)=O)C(OC(C)=O)C2(C)C32CO2)C=C1C

InChI Identifier

InChI=1S/C26H36O10/c1-13(2)8-20(30)35-18-10-25(11-31-15(4)27)19(9-14(18)3)36-23-21(33-16(5)28)22(34-17(6)29)24(25,7)26(23)12-32-26/h9,13,18-19,21-23H,8,10-12H2,1-7H3

InChI Key

NOTOVTQRFFVBSB-UHFFFAOYSA-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
Tetracarboxylic acid or derivatives
Fatty acid ester
Oxepane
Oxane
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033164)

Source

Endogenous

Endogenous (HMDB: HMDB0033164)

Animal

Animal (HMDB: HMDB0033164)

Exogenous

Food

Food (HMDB: HMDB0033164)

Exogenous (HMDB: HMDB0033164)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033164)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033164)

Lipid metabolism pathway (HMDB: HMDB0033164)

Cellular process

Cell signaling (HMDB: HMDB0033164)

Biochemical process

Lipid transport (HMDB: HMDB0033164)

Role

Biological role

Energy source (HMDB: HMDB0033164)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	2.51	ALOGPS
logP	1.46	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	126.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	122.69 m³·mol⁻¹	ChemAxon
Polarizability	52.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0033164

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011172

KNApSAcK ID

Not Available

Chemspider ID

475342

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

546103

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Acetyl-T2 Toxin (CFc000014261)

MOL for CFc000014261 (Acetyl-T2 Toxin)

3D MOL for CFc000014261 (Acetyl-T2 Toxin)

3D SDF for CFc000014261 (Acetyl-T2 Toxin)

3D-SDF for CFc000014261 (Acetyl-T2 Toxin)

PDB for CFc000014261 (Acetyl-T2 Toxin)

3D PDB for CFc000014261 (Acetyl-T2 Toxin)

SMILES for CFc000014261 (Acetyl-T2 Toxin)

INCHI for CFc000014261 (Acetyl-T2 Toxin)

Structure for CFc000014261 (Acetyl-T2 Toxin)

3D Structure for CFc000014261 (Acetyl-T2 Toxin)