Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70206
Common Name:	Affinine
Systematic Name:	3-ethyl-5,7-dihydroxy-chromen-4-one
RefMet Name:	Affinine
Synonyms:	17-Hydroxyvobasan-3-one; C09021 [PubChem Synonyms]
Exact Mass:	324.1838 (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:	C20H24N2O2
InChIKey:	PXFBZOLANLWPMH-SMLHJDAJSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Vobasan alkaloids [C0002744]
ClassyFire subclass:	Vobasan alkaloids [C0002744]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C/C=C\1/CN(C)[C@@H]2Cc3c4ccccc4[nH]c3C(=O)C[C@H]1C2CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281345
KEGG ID:	C09021
EPA CompTox DB:	DTXCID301070334
Plant Metabolite Hub(Pmhub):	MS000020388

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