Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52717
Common Name:	3-amino-4,7-dihydroxy-8-methylcoumarin
Systematic Name:	3-amino-4,7-dihydroxy-8-methyl-2H-chromen-2-one
RefMet Name:	3-Amino-4,7-dihydroxy-8-methylcoumarin
Synonyms:	[PubChem Synonyms]
Exact Mass:	207.0532 (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:	C10H9NO4
InChIKey:	RYDWGVPXXFYEQD-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Hydroxycoumarins [C0002908]
ClassyFire direct parent:	7-hydroxycoumarins [C0002909]
SMILES:	Cc1c(ccc2c(c(c(=O)oc12)N)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	54691342
CHEBI ID:	74154

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