Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38535
Common Name:	O-Desmethylangolensin
Systematic Name:	1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one
RefMet Name:	O-Desmethylangolensin
Synonyms:	[PubChem Synonyms]
Exact Mass:	258.0892 (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:	C15H14O4
InChIKey:	JDJPNKPFDDUBFV-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Alpha-methyldeoxybenzoin flavonoids [C0002612]
ClassyFire subclass:	Alpha-methyldeoxybenzoin flavonoids [C0002612]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	CC(c1ccc(cc1)O)C(=O)c1ccc(cc1O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	89472
HMDB ID:	HMDB0004629
Chemspider ID:	80750
EPA CompTox DB:	DTXCID90820658

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