Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	26158
Common Name:	Chlorflavonin
Systematic Name:	2-(3-chloro-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-one
RefMet Name:	Chlorflavonin
Synonyms:	[PubChem Synonyms]
Exact Mass:	378.0506 (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:	C18H15ClO7
InChIKey:	JLSQXYITDXJTKL-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(c2c(=O)c(c(c3cccc(c3O)Cl)oc2c1OC)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281606
LIPID MAPS ID:	LMPK12113075
CHEBI ID:	3613
KEGG ID:	C10027
Natural Products Atlas ID:	NP004439
NP-MRD ID(NMR):	NP0025613
EPA CompTox DB:	DTXCID40100412
Plant Metabolite Hub(Pmhub):	MS000021229

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