Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50921
Common Name:	N-(2,3-dihydroxybenzoyl)-L-serine
Systematic Name:	N-(2,3-dihydroxybenzoyl)-L-serine
RefMet Name:	N-(2,3-Dihydroxybenzoyl)-L-serine
Synonyms:	[PubChem Synonyms]
Exact Mass:	241.0586 (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:	C10H11NO6
InChIKey:	VDTYHTVHFIIEIL-LURJTMIESA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Hippuric acids [C0001318]
SMILES:	c1cc(c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	151483
CHEBI ID:	17455

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