Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70554
Common Name:	Domoic acid
Systematic Name:	(2S,3S,4S)-3-(carboxymethyl)-4-[(1Z,3E,5R)-5-carboxy-1-methyl-hexa-1,3-dienyl]pyrrolidine-2-carboxylic acid
RefMet Name:	Domoic acid
Synonyms:	L-Domoic acid; Domoic Acid, Mytilus edulis; HSDB 7242; NSC 288031; BRN 5768789 [PubChem Synonyms]
Exact Mass:	311.1369 (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:	C15H21NO6
InChIKey:	VZFRNCSOCOPNDB-AOKDLOFSSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Kainoids [C0001801]
MoNA MS spectra:	View MS spectra
SMILES:	C/C(=C/C=C/[C@@H](C)C(=O)O)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282253
HMDB ID:	HMDB0033939
KEGG ID:	C13732
Marine Natural Products DB:	CMNPD2659
Plant Metabolite Hub(Pmhub):	MS000023330

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