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CHEBI:230089 - CDP-DG(i-12:0/18:1(12Z)-O(9S,10R))

ChEBI IDCHEBI:230089
ChEBI NameCDP-DG(i-12:0/18:1(12Z)-O(9S,10R))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H73N3O16P2
Net Charge0
Average Mass937.999
Monoisotopic Mass937.44661
SMILESCCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C42H73N3O16P2/c1-4-5-6-7-12-17-22-33-34(59-33)23-18-13-10-15-20-25-38(47)58-32(28-55-37(46)24-19-14-9-8-11-16-21-31(2)3)29-56-62(51,52)61-63(53,54)57-30-35-39(48)40(49)41(60-35)45-27-26-36(43)44-42(45)50/h12,17,26-27,31-35,39-41,48-49H,4-11,13-16,18-25,28-30H2,1-3H3,(H,51,52)(H,53,54)(H2,43,44,50)/b17-12-/t32-,33?,34?,35-,39-,40-,41-/m1/s1
InChIKeyZQUFTJINNYKSDH-RRMAHZRSSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
Roles Classification
Biological Roles:
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(i-12:0/18:1(12Z)-O(9S,10R)) (CHEBI:230089) is a CDP-diacylglycerol (CHEBI:17962)
IUPAC Name 
[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 10-methylundecanoate
Manual XrefsDatabases
117212518ChemSpider
HMDB0293315HMDB