Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201175
Common Name:	4-Amino-4-deoxychorismic acid
Systematic Name:	(3R,4R)-4-azaniumyl-3-(1-carboxylatovinyloxy)cyclohexa-1,5-diene-1-carboxylate
RefMet Name:	4-Amino-4-deoxychorismic acid
Synonyms:	4-Amino-4-deoxychorismate [PubChem Synonyms]
Exact Mass:	224.0559 (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:	C10H10NO5
InChIKey:	OIUJHGOLFKDBSU-HTQZYQBOSA-M
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Phenolic acids
LIPID MAPS subclass:	Phenolic acids
SMILES:	C=C(C(=O)[O-])O[C@@H]1C=C(C=C[C@H]1N)C(=O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	45266632
CHEBI ID:	58406
HMDB ID:	HMDB0304170

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