Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22935
Common Name:	Bowdichione
Systematic Name:	2-(7-hydroxy-4-oxochromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione
RefMet Name:	Bowdichione
Synonyms:	[PubChem Synonyms]
Exact Mass:	298.0477 (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:	C16H10O6
InChIKey:	GCAIEHBYLQNGAF-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Isoflavans [PK1208]
SMILES:	COC1=CC(=O)C(=CC1=O)c1coc2cc(ccc2c1=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281705
LIPID MAPS ID:	LMPK12080050
CHEBI ID:	3162
KEGG ID:	C10202
EPA CompTox DB:	DTXCID40366031
Plant Metabolite Hub(Pmhub):	MS000021452

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