Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	23244
Common Name:	Isoficine
Systematic Name:	5,7-dihydroxy-6-(1-methylpyrrolidin-2-yl)-2-phenylchromen-4-one
RefMet Name:	Isoficine
Synonyms:	[PubChem Synonyms]
Exact Mass:	337.1314 (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:	C20H19NO4
InChIKey:	OTHGANFGYSWHJH-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
SMILES:	CN1CCCC1c1c(cc2c(c(=O)cc(c3ccccc3)o2)c1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442861
LIPID MAPS ID:	LMPK12110159
CHEBI ID:	6011
KEGG ID:	C10601
Plant Metabolite Hub(Pmhub):	MS000021766

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	2
van der Waals Molecular volume:	297.46 Å3 molecule-1
Toplogical Polar Sufrace Area:	73.91 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	4.82
Molar Refractivity:	96.45
Fraction sp3 Carbons:	0.25
sp3 Carbons:	5

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