Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38244
Common Name:	Shikimic acid
Systematic Name:	(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid
RefMet Name:	Shikimic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	174.0528 (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:	C7H10O5
InChIKey:	JXOHGGNKMLTUBP-HSUXUTPPSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Shikimic acids and derivatves [C0002278]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1=C(C[C@H]([C@@H]([C@@H]1O)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:	8742
CHEBI ID:	16119
HMDB ID:	HMDB0003070
KEGG ID:	C00493
Chemspider ID:	8412
METLIN ID:	338
BMRB ID:	bmse000114
NP-MRD ID(NMR):	NP0000998
EPA CompTox DB:	DTXCID30209488
Plant Metabolite Hub(Pmhub):	MS000008595

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