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Details of Quinic acid, 4-caffeoyl-, trans- (6TMS)

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Role	Analyte
name	Quinic acid, 4-caffeoyl-, trans- (6TMS)
MPIMP ID	A317001
isotopomer	ambient
formula	C34H66O9Si6
molecular mass	787.396
monoisotopic mass	786.33225
InChI	InChI=1S/C34H66O9Si6/c1-44(2,3)38-27-21-19-26(23-28(27)39-45(4,5)6)20-22-31(35)37-32-29(40-46(7,8)9)24-34(43-49(16,17)18,33(36)42-48(13,14)15)25-30(32)41-47(10,11)12/h19-23,29-30,32H,24-25H2,1-18H3/b22-20+/t29-,30-,32-,34+/m1/s1
InChIKey	TVNYJEUSYBSSPM-UYAFOJLTSA-N
substructure TMS	6
substructure TBS	0
substructure H3ON	0
substructure CH3O	0
retention index (VAR5 method, n-alkanes C10–C36)	3,154.54
application/atom+xml	http://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Analyte(guid%270292159d-8ee5-4b0b-9756-17ef4f55263a%27)

Synonyms of Quinic acid, 4-caffeoyl-, trans- (6TMS)

property	value
publication	Wagner C, Sefkow M, Kopka J (2003) Construction and application of a mass spectral and retention time index database generated from plant GC/EI-TOF-MS metabolite profiles. Phytochemistry 62(6): 887-900 (DOI: 10.1016/S0031-9422(02)00703-3)
1 synonym(s)

Metabolite mapped to Quinic acid, 4-caffeoyl-, trans- (6TMS)

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

Reference spectra of Quinic acid, 4-caffeoyl-, trans- (6TMS)

replica	entry date	method	species
6	3/17/2010 9:36:06 AM	VAR5	Solanum tuberosum
1	7/19/2007 11:16:30 AM	VAR5	Reference Substance
7	3/17/2010 4:47:46 PM	VAR5	Brassica oleracea
2	5/1/2001 12:00:00 AM	M[EIGTMS]	Standard
3	9/1/2001 12:00:00 AM	M[2]	Standard Addition
4	7/19/2007 11:16:30 AM	MDN35	Reference Substance
5	2/1/2005 12:00:00 AM	M[6]	Reference Substance
7 spectrum(a)

compound timestamp information
deposited	at 7/16/2007 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
last changed	at 8/9/2011 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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