Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44045
Common Name:	Herniarin
Systematic Name:	7-methoxy-2H-chromen-2-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	176.0473 (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:	C10H8O3
InChIKey:	LIIALPBMIOVAHH-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Coumarins
Massbank MS spectra:	View MS spectra
SMILES:	COc1ccc2ccc(=O)oc2c1
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10748
CHEBI ID:	5679
HMDB ID:	HMDB0029758
KEGG ID:	C09268
Chemspider ID:	10295
Plant Metabolite Hub(Pmhub):	MS000011667
PhytoHub ID:	PHUB000257

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	148.21 Å3 molecule-1
Toplogical Polar Sufrace Area:	39.44 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	2.70
Molar Refractivity:	49.14
Fraction sp3 Carbons:	0.10
sp3 Carbons:	1

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