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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:15:08 UTC
Update Date2019-07-23 06:13:38 UTC
HMDB IDHMDB0033514
Secondary Accession Numbers
  • HMDB33514
Metabolite Identification
Common NameFusarochromanone
DescriptionFusarochromanone, also known as TDP 1, belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Fusarochromanone is a very strong basic compound (based on its pKa).
Structure
Data?1563862418
Synonyms
ValueSource
5-Amino-6-(3-amino-4-hydroxy-1-oxobutyl)-2,3-dihydro-2,2-dimethyl-4H-1-benzopyran-4-one, 9ciHMDB
FusarochromenoneHMDB
TDP 1HMDB
TDP-1HMDB
5-Amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-oneMeSH
TDP-1 ChromoneMeSH
Chemical FormulaC15H20N2O4
Average Molecular Weight292.3303
Monoisotopic Molecular Weight292.142307138
IUPAC Name5-amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name5-amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-3H-1-benzopyran-4-one
CAS Registry Number104653-89-6
SMILES
CC1(C)CC(=O)C2=C(O1)C=CC(C(=O)CC(N)CO)=C2N
InChI Identifier
InChI=1S/C15H20N2O4/c1-15(2)6-11(20)13-12(21-15)4-3-9(14(13)17)10(19)5-8(16)7-18/h3-4,8,18H,5-7,16-17H2,1-2H3
InChI KeyCOSICWYFCAPPJB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent2,2-dimethyl-1-benzopyrans
Alternative Parents
Substituents
  • 2,2-dimethyl-1-benzopyran
  • Butyrophenone
  • Chromone
  • Aryl ketone
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • Beta-aminoketone
  • Benzenoid
  • Vinylogous amide
  • 1,2-aminoalcohol
  • Ketone
  • Oxacycle
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Primary alcohol
  • Primary amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point132 - 134 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.8 g/LALOGPS
logP0.29ALOGPS
logP0.72ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)14.45ChemAxon
pKa (Strongest Basic)8.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area115.64 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity79.25 m³·mol⁻¹ChemAxon
Polarizability30.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03gi-9160000000-911f6e2c05f8c83d6895Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0un9-9531000000-ab77733c94cd426f378dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0090000000-3daad439f2f6e144b3f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07xr-4090000000-87a3ddf16cdc4ad32a75Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0cdi-9870000000-dd4f3bf02841ae7aff31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-ef84d981eb7b31876e2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0596-5190000000-24f288f8a5cb637ab0b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abc-7940000000-df6c596b57ae4bc2080bSpectrum
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 IDFDB011569
KNApSAcK IDC00023941
Chemspider ID96933
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound107777
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .