Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46464
Common Name:	Psoralen
Systematic Name:	2H-furo[3,2-g]chromen-2-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	186.0317 (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:	C11H6O3
InChIKey:	ZCCUUQDIBDJBTK-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Furanocoumarins
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(=O)oc2cc3c(cco3)cc12
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6199
CHEBI ID:	27616
HMDB ID:	HMDB0034272
KEGG ID:	C09305
Chemspider ID:	5964
MetaCyc ID:	PHYTOALEXIN-CMPD
EPA CompTox DB:	DTXCID60138696
Plant Metabolite Hub(Pmhub):	MS000002812
PhytoHub ID:	PHUB000244

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	0
van der Waals Molecular volume:	139.61 Å3 molecule-1
Toplogical Polar Sufrace Area:	43.35 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	3.44
Molar Refractivity:	52.36
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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