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Details of Quinic acid, 3-caffeoyl-, Z-

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Role	Metabolite
MPIMP ID	M000003
stereoisomer	Z-
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(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2-/t11-,12-,14-,16+/m1/s1
InChIKey	CWVRJTMFETXNAD-XYXZIBEBSA-N
class	Conjugate (Phenylpropanoyl, Quinic)
application/atom+xml	http://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Metabolite(guid%27a88bcff0-2903-4b78-bbf5-5133683ec2c5%27)

Synonyms of Quinic acid, 3-caffeoyl-, Z-

property	value
CAS	15016-60-1
ChEBI ID	ChEBI:521430
PubChem CID	1794425
PubChem SID	92297841
synonym	(1S,3R,4R,5R)-3-[(Z)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
synonym	Cyclohexanecarboxylic acid, 3-[[(2Z)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
synonym	Quinic acid, 3-caffeoyl-
synonym	Quinic acid, 3-caffeoyl-, cis-
synonym	Quinic acid, 3-caffeoyl-, Z-
9 synonym(s)

Derivatives of Quinic acid, 3-caffeoyl-, Z-

analyte	stereoisomer	isotopomer
Quinic acid, 3-caffeoyl-, cis- (6TMS)	Z-	ambient
1 analyte(s)

Reference substances of Quinic acid, 3-caffeoyl-, Z-

reference substance	supplier	supplier code	lot
Quinic acid, 3-caffeoyl-, E-	Sefkow M, University of Potsdam, Institute of Organic Chemistry and Structure Analysis, Karl-Liebknecht-Strasse 24-25, D-14476 Golm, Germany
Quinic acid, 3-caffeoyl-, E-	Aldrich	C44206	02110DC
Quinic acid, 3-caffeoyl-, E-	Sigma	L3878	56H7760
Quinic acid, 3-caffeoyl-, E-	Fluka	25700	394520/1
Quinic acid, 3-caffeoyl-, E-	Sigma	C3878	054K1240
Quinic acid, 3-caffeoyl-, E-	Fluka	25700
Quinic acid, 3-caffeoyl-, E-	Wako	033-14241
7 reference substance(s)

Isotopomers and stereoisomers of Quinic acid, 3-caffeoyl-, Z-

metabolite	stereoisomer	isotopomer
Quinic acid, 3-caffeoyl-, E-	E-	ambient
1 metabolite(s)

Quantitative Quinic acid, 3-caffeoyl-, Z- 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, 3-caffeoyl-, Z- 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 8/11/2011 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
modified by users	Strehmel N., Hummel J.

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