RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160108
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	311.136889 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C15H21NO6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70554 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H, 21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1
InChIKey	VZFRNCSOCOPNDB-AOKDLOFSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Domoic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Domoic acid
External Links
Pubchem CID	5282253
ChEBI ID	34727
KEGG ID	C13732
HMDB ID	HMDB0033939
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)