Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47423
Common Name:	3,4-Dihydro-2H-1-benzopyran-2-one
Systematic Name:	3,4-dihydro-2H-1-benzopyran-2-one
RefMet Name:	3,4-Dihydro-2H-1-benzopyran-2-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	148.0524 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C9H8O2
InChIKey:	VMUXSMXIQBNMGZ-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	3,4-dihydrocoumarins [C0002642]
ClassyFire subclass:	3,4-dihydrocoumarins [C0002642]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)CCC(=O)O2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	660
CHEBI ID:	16151
HMDB ID:	HMDB0036626
KEGG ID:	C02274
Chemspider ID:	640
BMRB ID:	bmse000412
MetaCyc ID:	DIHYDROCOUMARIN
Plant Metabolite Hub(Pmhub):	MS000008522

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	135.66 Å3 molecule-1
Toplogical Polar Sufrace Area:	28.37 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	1.54
Molar Refractivity:	40.40
Fraction sp3 Carbons:	0.22
sp3 Carbons:	2

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y