Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69802
Common Name:	AminoDHQ
Systematic Name:	(1R,3R,4S)-3-amino-1,4-dihydroxy-5-oxo-cyclohexanecarboxylic acid
RefMet Name:	AminoDHQ
Synonyms:	5-Deoxy-5-amino-3-dehydroquinic acid; 5-deoxy-5-amino-3-dehydroquinate; CPD-10229; AminoDHQ; 5-Deoxy-5-amino-3-dehydroquinic acid [PubChem Synonyms]
Exact Mass:	189.0637 (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:	C7H11NO5
InChIKey:	WEKGHNWYEFXAQP-SYTVJDICSA-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:	Gamma amino acids and derivatives [C0001880]
SMILES:	C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	443628
CHEBI ID:	29513
KEGG ID:	C12109
MetaCyc ID:	CPD-10229
Plant Metabolite Hub(Pmhub):	MS000022847

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