ChemFOnt: Showing chemical card for 8-Acetyl-T2 tetrol (CFc000017147)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:07:00 UTC

Chemfont ID

CFc000017147

Molecule Identification

Common Name

8-Acetyl-T2 tetrol

Definition

8-Acetyl-T2 tetrol is a mycotoxin from Fusarium sporotrichioide

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10',11'-Dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₄O₇

Average Molecular Weight

340.3683

Monoisotopic Molecular Weight

340.152203122

IUPAC Name

10',11'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl acetate

Traditional Name

10',11'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl acetate

CAS Registry Number

None

SMILES

CC(=O)OC1CC2(CO)C(OC3C(O)C(O)C2(C)C32CO2)C=C1C

InChI Identifier

InChI=1S/C17H24O7/c1-8-4-11-16(6-18,5-10(8)23-9(2)19)15(3)13(21)12(20)14(24-11)17(15)7-22-17/h4,10-14,18,20-21H,5-7H2,1-3H3

InChI Key

JEDSAONQRSEAMA-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

Not Available

Substituents

Not Available

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: HMDB0036160)

Source

Endogenous

Endogenous (HMDB: HMDB0036160)

Animal

Animal (HMDB: HMDB0036160)

Exogenous

Food

Food (HMDB: HMDB0036160)

Exogenous (HMDB: HMDB0036160)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036160)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036160)

Lipid metabolism pathway (HMDB: HMDB0036160)

Cellular process

Cell signaling (HMDB: HMDB0036160)

Biochemical process

Lipid transport (HMDB: HMDB0036160)

Role

Biological role

Energy source (HMDB: HMDB0036160)

Environmental role

Environmental contaminant (HMDB: HMDB0036160)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	11.4 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-1.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.46 m³·mol⁻¹	ChemAxon
Polarizability	34.06 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

External Links

HMDB ID

HMDB0036160

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015013

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75310498

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 8-Acetyl-T2 tetrol (CFc000017147)

MOL for CFc000017147 (8-Acetyl-T2 tetrol)

3D MOL for CFc000017147 (8-Acetyl-T2 tetrol)

3D SDF for CFc000017147 (8-Acetyl-T2 tetrol)

3D-SDF for CFc000017147 (8-Acetyl-T2 tetrol)

PDB for CFc000017147 (8-Acetyl-T2 tetrol)

3D PDB for CFc000017147 (8-Acetyl-T2 tetrol)

SMILES for CFc000017147 (8-Acetyl-T2 tetrol)

INCHI for CFc000017147 (8-Acetyl-T2 tetrol)

Structure for CFc000017147 (8-Acetyl-T2 tetrol)

3D Structure for CFc000017147 (8-Acetyl-T2 tetrol)