Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22191
Common Name:	Pseudobaptigenin
Systematic Name:	3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-4-one
RefMet Name:	Pseudobaptigenin
Synonyms:	[PubChem Synonyms]
Exact Mass:	282.0528 (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:	C16H10O5
InChIKey:	KNJNBKINYHZUGC-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Isoflavonoids [PK1205]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc2c(cc1c1coc3cc(ccc3c1=O)O)OCO2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281805
LIPID MAPS ID:	LMPK12050053
CHEBI ID:	8602
HMDB ID:	HMDB0036616
KEGG ID:	C10522
Chemspider ID:	4445117
MetaCyc ID:	CPD-3628
Plant Metabolite Hub(Pmhub):	MS000010417

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