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

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Role	Metabolite
MPIMP ID	M000003
stereoisomer	E-
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-JUHZACGLSA-N
class	Conjugate (Phenylpropanoyl, Quinic)
application/atom+xml	http://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Metabolite(guid%2732cf6d13-8f08-485f-b79e-f8a6ac318e07%27)

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

property	value
BRENDA	7056
CAS	202650-88-2
CAS	327-97-9
CAS	6001-76-9
ChEBI ID	ChEBI:16112
ChEBI ontology	is a tannin
ChEBI ontology	is conjugate acid of chlorogenate
ChemSpider ID	1405788
MAPMAN	Chlorogenate
PubChem CID	1794427
34 synonym(s)
Page of 4 Results per page:

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

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

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

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-, E-

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

Quantitative Quinic acid, 3-caffeoyl-, E- 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	Variance	Anova F score
Metabolomic profiles in long day, after bolting, single leaf analysis, Arabidopsis thaliana	Arabidopsis	LeafPosition, Material	2,200.79	NaN
Metabolomic profiles in short day, after bolting, single leaf analysis, Arabidopsis thaliana	Arabidopsis	LeafPosition, Material	0.00	NaN
Metabolomic profiles in short day, before bolting, single leaf analysis, Arabidopsis thaliana	Arabidopsis	LeafPosition, Material	2,332.89	NaN
Metabolomic profiles long day and before bolting, single leaf analysis, Arabidopsis thaliana	Arabidopsis	LeafPosition, Material	0.00	NaN
4 quantitative metabolite profile(s)

Qualitative Quinic acid, 3-caffeoyl-, E- Profile Data

species
Arabidopsis thaliana.Col-0
this metabolite was recorded in 1 species

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 9/25/2018 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	Strehmel N., Hummel J., Fehrle I.

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