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Details Quinic acid, 4-caffeoyl-

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Role	Reference Substance
name	Quinic acid, 4-caffeoyl-
MPIMP ID	R000053
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)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1
InChIKey	GYFFKZTYYAFCTR-NCZKRNLISA-N
supplier	Sefkow M, University of Potsdam, Institute of Organic Chemistry and Structure Analysis, Karl-Liebknecht-Strasse 24-25, D-14476 Golm, Germany
supplier code
lot
purity
solubility
general
amount
amount unit
store temperature 1	RT
store temperature 2	RT
store dry	False
store under argon	False
store in dark	False
contributing author	Wiggert D, Erban A, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Kopka J), Am Muehlenberg 1, D-14476 Golm, Germany
date of order
date in	2004-08-26
date out	2010-11-02
date expired
box number	2
application/atom+xml	http://gmd.mpimp-golm.mpg.de/REST/gmd.svc/ReferenceSubstance(guid%27112428cc-7618-41a5-bf41-ad422c122fe3%27)

Synonyms of Quinic acid, 4-caffeoyl-

property	value
CAS	905-99-7
ChemSpider ID	24534235
MAPMAN	4-Caffeoylquinate
PubChem SID	92298022
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	4-Caffeoylchinasäure
synonym	Cryptochlorogenic acid
synonym	Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)- (9CI)
synonym	Quinic acid, 4-caffeoyl-, EZ-
synonym	Quinic acid, 4-caffeoyl-, trans-
10 synonym(s)

Metabolites mapped to Quinic acid, 4-caffeoyl-

metabolite	stereoisomer	isotopomer
Quinic acid, 4-caffeoyl-	EZ-	ambient
1 metabolite(s)

Replica of Quinic acid, 4-caffeoyl-

reference substance	supplier	supplier code	lot
No Reference substances found!

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	Kopka J., Hummel J.

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