Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58749
Common Name:	(R)-acenocoumarol
Systematic Name:	4-hydroxy-3-[(1R)-1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one
RefMet Name:	Acenocoumarol
Synonyms:	[PubChem Synonyms]
Exact Mass:	353.0899 (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:	C19H15NO6
InChIKey:	VABCILAOYCMVPS-OAHLLOKOSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Hydroxycoumarins [C0002908]
ClassyFire direct parent:	4-hydroxycoumarins [C0002907]
SMILES:	CC(=O)C[C@H](c1ccc(cc1)[N+](=O)[O-])c1c(c2ccccc2oc1=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54699177
CHEBI ID:	53768
HMDB ID:	HMDB0015487
Plant Metabolite Hub(Pmhub):	MS000235983

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