Showing metabocard for 3,4-Dihydro-2H-1-benzopyran-2-one (BMDB0109665)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-05 15:49:28 UTC
Update Date2020-05-05 18:39:00 UTC
BMDB IDBMDB0109665
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,4-Dihydro-2H-1-benzopyran-2-one
Description3,4-Dihydro-2H-1-benzopyran-2-one, also known as dihydrocoumarin or 1,2-benzodihydropyrone, belongs to the class of organic compounds known as 3,4-dihydrocoumarins. These are 3,4-dihydrogenated coumarins. Coumarin is a bicyclic compound that are 1-benzopyran carrying an oxo group at the 2-position. 3,4-Dihydro-2H-1-benzopyran-2-one exists in all living organisms, ranging from bacteria to humans. Based on a literature review a small amount of articles have been published on 3,4-Dihydro-2H-1-benzopyran-2-one.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-BenzodihydropyroneChEBI
2-Hydroxydihydrocinnamic acid lactoneChEBI
3,4-Dihydro-2H-chromen-2-oneChEBI
BenzodihydropyroneChEBI
DihydrocoumarinChEBI
HydrocoumarinChEBI
Melilotic acid lactoneChEBI
Melilotic lactoneChEBI
MelilotinChEBI
MelilotolChEBI
O-Hydroxydihydrocinnamic acid lactoneChEBI
O-Hydroxyhydrocinnamic acid delta-lactoneChEBI
3,4-DihydrocoumarinKegg
2-Hydroxydihydrocinnamate lactoneGenerator
Melilotate lactoneGenerator
O-Hydroxydihydrocinnamate lactoneGenerator
O-Hydroxyhydrocinnamate delta-lactoneGenerator
O-Hydroxyhydrocinnamate δ-lactoneGenerator
O-Hydroxyhydrocinnamic acid δ-lactoneGenerator
2-Hydroxyhydrocinnamic lactoneHMDB
3,4-dihydro-1-Benzopyran-2-oneHMDB
3,4-dihydro-CoumarinHMDB
3,4-DihydroxycoumarinHMDB
dihydro-BenzopyranoneHMDB
FEMA 2381HMDB
Hydrocinnamic acid, O-hydroxy-, delta-lactoneHMDB
Hydrocoumarin, 8ciHMDB
Melilotin (coumarin)HMDB
Melilotin??HMDB
O-Hydroxyhydrocinnamic acid lactoneHMDB
Chemical FormulaC9H8O2
Average Molecular Weight148.1586
Monoisotopic Molecular Weight148.0524295
IUPAC Name3,4-dihydro-2H-1-benzopyran-2-one
Traditional Namedihydrocoumarin
CAS Registry NumberNot Available
SMILES
O=C1CCC2=CC=CC=C2O1
InChI Identifier
InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
InChI KeyVMUXSMXIQBNMGZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3,4-dihydrocoumarins. These are 3,4-dihydrogenated coumarins. Coumarin is a bicyclic compound that are 1-benzopyran carrying an oxo group at the 2-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
Class3,4-dihydrocoumarins
Sub ClassNot Available
Direct Parent3,4-dihydrocoumarins
Alternative Parents
Substituents
  • 3,4-dihydrocoumarin
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Benzenoid
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.66ALOGPS
logP1.89ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.46 m³·mol⁻¹ChemAxon
Polarizability15.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0036626
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015543
KNApSAcK IDC00054085
Chemspider ID640
KEGG Compound IDC02274
BioCyc IDDIHYDROCOUMARIN
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound660
PDB IDNot Available
ChEBI ID16151
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available