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Details of Secologanin

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Role	Metabolite
MPIMP ID	M001111
stereoisomer
isotopomer	ambient
formula	C17H24O10
molecular mass	388.367
monoisotopic mass	388.13695
InChI	InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1
InChIKey	CSKKDSFETGLMSB-NRZPKYKESA-N
class
application/atom+xml	http://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Metabolite(guid%27f19be380-c97e-46cc-89c6-f6bcafc793ec%27)

Synonyms of Secologanin

property	value
BRENDA	7954
CAS	19351-63-4
ChEBI ID	ChEBI:18002
ChEBI ontology	is a beta-D-glucoside
ChEBI ontology	is a carboxylic ester
ChEBI ontology	is a iridoid monoterpenoid
ChEBI ontology	is a pyrans
ChemSpider ID	141670
MetaCyc	SECOLOGANIN-CPD
PubChem CID	161276
18 synonym(s)
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Derivatives of Secologanin

analyte	stereoisomer	isotopomer
Secologanin (TMS) BP2		ambient
Secologanin (TMS) BP1		ambient
Secologanin (TMS) MP		ambient
3 analyte(s)

Reference substances of Secologanin

reference substance	supplier	supplier code	lot
Secologanin	Fluka	50741
Secologanin	Sigma	50741	34804067
2 reference substance(s)

Isotopomers and stereoisomers of Secologanin

metabolite	stereoisomer	isotopomer
no hits!

Quantitative Secologanin 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 Secologanin Profile Data

species
no qualitative metabolite profile data available!

compound timestamp information
deposited	at 4/16/2009 by Strehmel N., Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
last changed	at 8/7/2013 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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