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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:20 UTC
Update Date2022-03-07 02:53:29 UTC
HMDB IDHMDB0032864
Secondary Accession Numbers
  • HMDB32864
Metabolite Identification
Common NameMycotoxin T 2
DescriptionMycotoxin T 2 belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Mycotoxin T 2 has been detected, but not quantified in, a few different foods, such as fats and oils, green vegetables, and herbs and spices. This could make mycotoxin T 2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mycotoxin T 2.
Structure
Data?1563862319
Synonyms
ValueSource
N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)ethoxycarboximidateHMDB
Chemical FormulaC16H23NO7
Average Molecular Weight341.3563
Monoisotopic Molecular Weight341.147452095
IUPAC Nameethyl N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)carbamate
Traditional Nameethyl N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)carbamate
CAS Registry Number208346-80-9
SMILES
CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1
InChI Identifier
InChI=1S/C16H23NO7/c1-3-22-16(21)17-8-10-4-6-11(7-5-10)24-15-14(20)13(19)12(18)9(2)23-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,21)
InChI KeyUNNZZQOFLFJJJZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • Hexose monosaccharide
  • O-glycosyl compound
  • Phenoxy compound
  • Phenol ether
  • Monocyclic benzene moiety
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Carbamic acid ester
  • Carbonic acid derivative
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Alcohol
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.54 g/LALOGPS
logP0.35ALOGPS
logP0.37ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area117.48 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity82.93 m³·mol⁻¹ChemAxon
Polarizability35.43 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+181.66231661259
DarkChem[M-H]-177.84731661259
DeepCCS[M+H]+178.40930932474
DeepCCS[M-H]-176.05130932474
DeepCCS[M-2H]-209.25630932474
DeepCCS[M+Na]+184.50230932474
AllCCS[M+H]+182.032859911
AllCCS[M+H-H2O]+179.132859911
AllCCS[M+NH4]+184.732859911
AllCCS[M+Na]+185.432859911
AllCCS[M-H]-179.432859911
AllCCS[M+Na-2H]-179.832859911
AllCCS[M+HCOO]-180.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Mycotoxin T 2CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C13575.5Standard polar33892256
Mycotoxin T 2CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C12785.7Standard non polar33892256
Mycotoxin T 2CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C12843.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Mycotoxin T 2,1TMS,isomer #1CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C12821.3Semi standard non polar33892256
Mycotoxin T 2,1TMS,isomer #2CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C12799.7Semi standard non polar33892256
Mycotoxin T 2,1TMS,isomer #3CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C12786.1Semi standard non polar33892256
Mycotoxin T 2,1TMS,isomer #4CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1)[Si](C)(C)C2790.6Semi standard non polar33892256
Mycotoxin T 2,2TMS,isomer #1CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C12811.5Semi standard non polar33892256
Mycotoxin T 2,2TMS,isomer #2CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C12811.2Semi standard non polar33892256
Mycotoxin T 2,2TMS,isomer #3CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C2759.5Semi standard non polar33892256
Mycotoxin T 2,2TMS,isomer #4CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C12793.0Semi standard non polar33892256
Mycotoxin T 2,2TMS,isomer #5CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C2749.6Semi standard non polar33892256
Mycotoxin T 2,2TMS,isomer #6CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C2748.1Semi standard non polar33892256
Mycotoxin T 2,3TMS,isomer #1CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C12812.3Semi standard non polar33892256
Mycotoxin T 2,3TMS,isomer #2CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C2777.6Semi standard non polar33892256
Mycotoxin T 2,3TMS,isomer #3CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C2778.9Semi standard non polar33892256
Mycotoxin T 2,3TMS,isomer #4CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C2771.1Semi standard non polar33892256
Mycotoxin T 2,4TMS,isomer #1CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C2825.0Semi standard non polar33892256
Mycotoxin T 2,4TMS,isomer #1CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C2658.0Standard non polar33892256
Mycotoxin T 2,1TBDMS,isomer #1CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C13076.1Semi standard non polar33892256
Mycotoxin T 2,1TBDMS,isomer #2CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C13047.2Semi standard non polar33892256
Mycotoxin T 2,1TBDMS,isomer #3CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C13045.7Semi standard non polar33892256
Mycotoxin T 2,1TBDMS,isomer #4CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C3077.1Semi standard non polar33892256
Mycotoxin T 2,2TBDMS,isomer #1CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C13282.0Semi standard non polar33892256
Mycotoxin T 2,2TBDMS,isomer #2CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C13278.3Semi standard non polar33892256
Mycotoxin T 2,2TBDMS,isomer #3CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C3265.1Semi standard non polar33892256
Mycotoxin T 2,2TBDMS,isomer #4CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C13264.2Semi standard non polar33892256
Mycotoxin T 2,2TBDMS,isomer #5CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)[Si](C)(C)C(C)(C)C3237.0Semi standard non polar33892256
Mycotoxin T 2,2TBDMS,isomer #6CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3246.9Semi standard non polar33892256
Mycotoxin T 2,3TBDMS,isomer #1CCOC(=O)NCC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C13459.2Semi standard non polar33892256
Mycotoxin T 2,3TBDMS,isomer #2CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)[Si](C)(C)C(C)(C)C3453.6Semi standard non polar33892256
Mycotoxin T 2,3TBDMS,isomer #3CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3444.4Semi standard non polar33892256
Mycotoxin T 2,3TBDMS,isomer #4CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3438.6Semi standard non polar33892256
Mycotoxin T 2,4TBDMS,isomer #1CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3622.8Semi standard non polar33892256
Mycotoxin T 2,4TBDMS,isomer #1CCOC(=O)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3357.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mycotoxin T 2 GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bb-9363000000-f308297f164d99f4da6a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mycotoxin T 2 GC-MS (3 TMS) - 70eV, Positivesplash10-0006-4412490000-c78b3eae24936cd3d7542017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mycotoxin T 2 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycotoxin T 2 10V, Positive-QTOFsplash10-006t-1953000000-a19d0f9053f67994e6b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycotoxin T 2 20V, Positive-QTOFsplash10-01ba-1910000000-6d9e8b9eb79e96abea4b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycotoxin T 2 40V, Positive-QTOFsplash10-00di-1900000000-223022e066d813c9b8eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycotoxin T 2 10V, Negative-QTOFsplash10-0006-7693000000-121d362d8a36b2240ada2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycotoxin T 2 20V, Negative-QTOFsplash10-0006-9720000000-258c1ad74a303c9141f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycotoxin T 2 40V, Negative-QTOFsplash10-00dj-7900000000-fe16ce67e9238ed233922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycotoxin T 2 10V, Negative-QTOFsplash10-0006-1129000000-7a32cd62d1f011eb23432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycotoxin T 2 20V, Negative-QTOFsplash10-0006-4951000000-6e574711fe83886e20b52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycotoxin T 2 40V, Negative-QTOFsplash10-00dj-0900000000-fb5b401938843f2b6aa82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycotoxin T 2 10V, Positive-QTOFsplash10-0zfu-0965000000-03e880a441ad2e79fe242021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycotoxin T 2 20V, Positive-QTOFsplash10-0aor-0900000000-42fbed1350f141f7605f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycotoxin T 2 40V, Positive-QTOFsplash10-0a4i-1900000000-33c6bdfddcead91b20722021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010842
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkT-2 mycotoxin
METLIN IDNot Available
PubChem Compound131751337
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .