Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38262
Common Name:	Chlorogenic acid
Systematic Name:	(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
RefMet Name:	Chlorogenic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	354.0951 (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:	C16H18O9
InChIKey:	CWVRJTMFETXNAD-JUHZACGLSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Quinic acids and derivatives [C0002512]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(cc1/C=C/C(=O)O[C@@H]1C[C@@](C[C@H]([C@H]1O)O)(C(=O)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1794427
CHEBI ID:	16112
HMDB ID:	HMDB0003164
KEGG ID:	C00852
Chemspider ID:	1405788
METLIN ID:	3498
BMRB ID:	bmse000387
NP-MRD ID(NMR):	NP0000578
EPA CompTox DB:	DTXCID80809715
Plant Metabolite Hub(Pmhub):	MS000000703

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