Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22240
Common Name:	Demethyltexasin
Systematic Name:	6,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
RefMet Name:	Demethyltexasin
Synonyms:	[PubChem Synonyms]
Exact Mass:	270.0528 (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:	C15H10O5
InChIKey:	GYLUFQJZYAJQDI-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Isoflavonoids [PK1205]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1c1coc2cc(c(cc2c1=O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5284649
LIPID MAPS ID:	LMPK12050102
CHEBI ID:	74957
HMDB ID:	HMDB0031715
KEGG ID:	C14314
Chemspider ID:	4447693
MetaCyc ID:	CPD-6998
Plant Metabolite Hub(Pmhub):	MS000010440

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