Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46287
Common Name:	Angelicin
Systematic Name:	2H-furo[2,3-h]chromen-2-one
RefMet Name:	Angelicin
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:	XDROKJSWHURZGO-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Furanocoumarins
Massbank MS spectra:	View MS spectra
SMILES:	c1cc2c(cco2)c2c1ccc(=O)o2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10658
CHEBI ID:	28928
HMDB ID:	HMDB0033930
KEGG ID:	C09060
Chemspider ID:	10208
MetaCyc ID:	CPD-9815
Plant Metabolite Hub(Pmhub):	MS000020416
PhytoHub ID:	PHUB000234

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