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Details of Quinic acid, 1-caffeoyl-

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Role	Metabolite
MPIMP ID	M000006
stereoisomer	EZ-
isotopomer	ambient
formula	C16H18O9
molecular mass	354.309
monoisotopic mass	354.09509
InChI	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/t11-,12-,14-,16-/m1/s1
InChIKey	GWTUHAXUUFROTF-ZNEHSRBWSA-N
class	Conjugate (Phenylpropanoyl, Quinic)
application/atom+xml	http://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Metabolite(guid%27797fe6fe-1329-4c90-9b0e-b583676ad409%27)

Synonyms of Quinic acid, 1-caffeoyl-

property	value
CAS	1241-87-8
ChemSpider ID	24534256
MAPMAN	1-Caffeoylquinate
PubChem SID	92298355
publication	Sefkow M, Kelling A, Schilde U (2001) First efficient syntheses of 1-, 4-, and 5-caffeoylquinic acid. Europ J Org Chem 14: 2735-2742 [doi: 10.1002/1099-0690(200107)]
synonym	1-Caffeoylchinasäure
synonym	Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4,5-trihydroxy-, [1R-(1alpha,3alpha,4alpha,5beta)]- (9CI)
synonym	Quinic acid, 1-caffeoyl-
synonym	Quinic acid, 1-caffeoyl-, EZ-
synonym	Quinic acid, 1-caffeoyl-, trans-
10 synonym(s)

Derivatives of Quinic acid, 1-caffeoyl-

analyte	stereoisomer	isotopomer
Quinic acid, 1-caffeoyl-, cis- (6TMS)	Z-	ambient
Quinic acid, 1-caffeoyl-, trans- (6TMS)	E-	ambient
2 analyte(s)

Reference substances of Quinic acid, 1-caffeoyl-

reference substance	supplier	supplier code	lot
Quinic acid, 1-caffeoyl-	Sefkow M, University of Potsdam, Institute of Organic Chemistry and Structure Analysis, Karl-Liebknecht-Strasse 24-25, D-14476 Golm, Germany
1 reference substance(s)

Isotopomers and stereoisomers of Quinic acid, 1-caffeoyl-

metabolite	stereoisomer	isotopomer
Quinic acid, 1-caffeoyl-, Z-	Z-	ambient
Quinic acid, 1-caffeoyl-, E-	E-	ambient
2 metabolite(s)

Quantitative Quinic acid, 1-caffeoyl- Profile Data

Each graph visualises metabolite concentrations across a single metabolite profiling experiment. Each box plot represents relative (normalised) metabolite concentrations for single replica groups in the specific metabolite profiling experiment.

Name	Organism	Factor	Heatmap	Box plot	Variance	Anova F score
no metabolite profile(s) found.

Qualitative Quinic acid, 1-caffeoyl- Profile Data

species
no qualitative metabolite profile data available!

compound timestamp information
deposited	at 8/29/2006 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
last changed	at 1/6/2016 by Fehrle I., Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
modified by users	Kopka J., Hummel J., Fehrle I.

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