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Details of Acetoacetyl coenzyme A

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Role	Metabolite
MPIMP ID	M001490
stereoisomer
isotopomer	ambient
formula	C25H40N7O18P3S.3Na
molecular mass	874.600
monoisotopic mass	874.12611
InChI	InChI=1S/C25H40N7O18P3S.3Na/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32;;;/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41);;;/q;3*+1/p-3/t14-,18-,19-,20?,24-;;;/m1.../s1
InChIKey	KJJYKBIEKQJXHM-YRWRHZSKSA-K
class
application/atom+xml	http://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Metabolite(guid%27f6587990-1481-4ccd-ad2b-25396f5489e4%27)

Synonyms of Acetoacetyl coenzyme A

property	value
CAS	102029-52-7
CAS	1420-36-6
ChemSpider ID	17346217
PubChem SID	24890567
synonym	2-Acetylfuran
synonym	Acetoacetyl coenzyme A
synonym	Acetoacetyl-CoANa3
7 synonym(s)

Derivatives of Acetoacetyl coenzyme A

analyte	stereoisomer	isotopomer
Acetoacetyl-CoA; GC-EI-TOF; MS; RT:395.752 sec		ambient
1 analyte(s)

Reference substances of Acetoacetyl coenzyme A

reference substance	supplier	supplier code	lot
Acetoacetyl coenzyme A	Sigma	A1625
1 reference substance(s)

Isotopomers and stereoisomers of Acetoacetyl coenzyme A

metabolite	stereoisomer	isotopomer
no hits!

Quantitative Acetoacetyl coenzyme A 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 Acetoacetyl coenzyme A Profile Data

species
no qualitative metabolite profile data available!

compound timestamp information
deposited	at 9/14/2006 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
last changed	at 9/27/2012 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
modified by users	Hummel J.

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