Showing Compound T2 Toxin (FDB015515)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:53 UTC

Update date

2025-11-19 00:55:45 UTC

Primary ID

FDB015515

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

T2 Toxin

Description

T2 Toxin 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 T2 Toxin.

CAS Number

21259-20-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
8-(3-Methylbutyryloxy)-diacetoxy-scirpenol	HMDB
8-(3-Methylbutyryloxy)diacetoxyscirpenol	HMDB
Epoxytrichothecene	HMDB
Fusariotoxin T 2	HMDB
Fusariotoxin T2	HMDB
Insariotoxin	HMDB
Mycotoxin T2	HMDB
Neosolaniol 8-(3-methylbutanoate)	HMDB
T 2 Toxin	HMDB, MeSH
T-2 Mycotoxin	HMDB
T-2 Toxin	HMDB
Toxin T 2	HMDB
11'-(Acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoic acid	Generator
Fusariotoxin	MeSH
T2 Toxin	MeSH
Toxin, T-2	MeSH
Fusaritoxin	MeSH
T-2 Toxin, alpha,4 beta-isomer	MeSH
Toxin, T2	MeSH
Scirpenol, 8-(3-methylbutyryloxy)-diacetoxy-	biospider
T-2 mycotoxin	biospider
T-2 toxin	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	1.95	ALOGPS
logP	1.02	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.89 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	113.54 m³·mol⁻¹	ChemAxon
Polarizability	48.11 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	Yes	ChemAxon

Chemical Formula

C24H34O9

IUPAC name

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

InChI Identifier

InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3

InChI Key

BXFOFFBJRFZBQZ-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

466.5214

Monoisotopic Molecular Weight

466.220282686

Classification

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Weight loss

Health condition:

Shock

Eye disorders:

Blurred vision

Vascular disorders:

Hypotension

General disorders and administration site conditions:

Gastrointestinal disorders:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Environmental role:

Environmental contaminant

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 61.79%; H 7.35%; O 30.87%	DFC
Melting Point	Mp 151-152°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	[a]21D -15.5 (CHCl3)	DFC
Spectroscopic UV Data	[neutral] lmax 187 (e 13900) (MeOH) (Berdy)	DFC
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	T2 Toxin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06r6-8079300000-73b900f6821f0b3fecb9	Spectrum
Predicted GC-MS	T2 Toxin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-022c-9054420000-d361854b8bda1dac4f2c	Spectrum
Predicted GC-MS	T2 Toxin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	T2 Toxin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	T2 Toxin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	T2 Toxin, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0670-4004900000-851bacc7a934efc1556a	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052o-9115300000-6104be5b75358ffb30b1	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059f-9106000000-9f23269bee110b9b4bf1	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06ec-4003900000-0a9dc897966e206b0531	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9306500000-ec3425262344bfb6108d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-6900000000-6d2ab78c3eb45078e3c6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0009100000-f7d0867862bcd9818d99	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-2009000000-ae37c94a497ef36385af	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9002100000-dd1242a5e2778c68df0d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0670-2009600000-1bfe3ac06f0cd1286bb0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-9005000000-61f1982ecd2f74f146ec	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9124100000-5a973d5249fa241da1b2	2021-09-23	View Spectrum