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Showing Compound T2 Toxin (FDB015515)

Record Information
Version1.0
Creation date2010-04-08 22:11:53 UTC
Update date2018-05-29 01:19:31 UTC
Primary IDFDB015515
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameT2 Toxin
DescriptionT2 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 Number21259-20-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
8-(3-Methylbutyryloxy)-diacetoxy-scirpenolHMDB
8-(3-Methylbutyryloxy)diacetoxyscirpenolHMDB
EpoxytrichotheceneHMDB
Fusariotoxin T 2HMDB
Fusariotoxin T2HMDB
InsariotoxinHMDB
Mycotoxin T2HMDB
Neosolaniol 8-(3-methylbutanoate)HMDB
T 2 ToxinHMDB, MeSH
T-2 MycotoxinHMDB
T-2 ToxinHMDB
Toxin T 2HMDB
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 acidGenerator
FusariotoxinMeSH
T2 ToxinMeSH
Toxin, T-2MeSH
FusaritoxinMeSH
T-2 Toxin, alpha,4 beta-isomerMeSH
Toxin, T2MeSH
Scirpenol, 8-(3-methylbutyryloxy)-diacetoxy-biospider
T-2 mycotoxinbiospider
T-2 toxinbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP1.95ALOGPS
logP1.02ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)13.07ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area120.89 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity113.54 m³·mol⁻¹ChemAxon
Polarizability48.11 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC24H34O9
IUPAC name11'-(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 IdentifierInChI=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 KeyBXFOFFBJRFZBQZ-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(O)C(OC(C)=O)C2(C)C32CO2)C=C1C
Average Molecular Weight466.5214
Monoisotopic Molecular Weight466.220282686
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentTrichothecenes
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 FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Environmental role:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 61.79%; H 7.35%; O 30.87%DFC
Melting PointMp 151-152°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]21D -15.5 (CHCl3)DFC
Spectroscopic UV Data[neutral] lmax 187 (e 13900) (MeOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MST2 Toxin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-06r6-8079300000-73b900f6821f0b3fecb9Spectrum
Predicted GC-MST2 Toxin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-022c-9054420000-d361854b8bda1dac4f2cSpectrum
Predicted GC-MST2 Toxin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MST2 Toxin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MST2 Toxin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MST2 Toxin, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0670-4004900000-851bacc7a934efc1556a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052o-9115300000-6104be5b75358ffb30b12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059f-9106000000-9f23269bee110b9b4bf12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06ec-4003900000-0a9dc897966e206b05312016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9306500000-ec3425262344bfb6108d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-6900000000-6d2ab78c3eb45078e3c62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0009100000-f7d0867862bcd9818d992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-2009000000-ae37c94a497ef36385af2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9002100000-dd1242a5e2778c68df0d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0670-2009600000-1bfe3ac06f0cd1286bb02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-9005000000-61f1982ecd2f74f146ec2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9124100000-5a973d5249fa241da1b22021-09-23View Spectrum
NMRNot Available
ChemSpider ID461455
ChEMBL IDNot Available
KEGG Compound IDC09738
Pubchem Compound ID529495
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36600
CRC / DFC (Dictionary of Food Compounds) IDJHZ41-X:KCX59-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00003192
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference