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CHEBI:231052 - CDP-DG(18:1(12Z)-2OH(9,10)/a-21:0)

ChEBI IDCHEBI:231052
ChEBI NameCDP-DG(18:1(12Z)-2OH(9,10)/a-21:0)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H93N3O17P2
Net Charge0
Average Mass1082.257
Monoisotopic Mass1081.59802
SMILESCCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C51H93N3O17P2/c1-4-6-7-8-21-26-31-42(55)43(56)32-27-22-19-24-28-33-46(57)66-37-41(69-47(58)34-29-23-18-16-14-12-10-9-11-13-15-17-20-25-30-40(3)5-2)38-67-72(62,63)71-73(64,65)68-39-44-48(59)49(60)50(70-44)54-36-35-45(52)53-51(54)61/h21,26,35-36,40-44,48-50,55-56,59-60H,4-20,22-25,27-34,37-39H2,1-3H3,(H,62,63)(H,64,65)(H2,52,53,61)/b26-21-/t40?,41-,42-,43-,44-,48-,49-,50-/m1/s1
InChIKeyIYYBZJJHAPLAQK-OPXBKBONSA-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(18:1(12Z)-2OH(9,10)/a-21:0) (CHEBI:231052) is a CDP-diacylglycerol (CHEBI:17962)
IUPAC Name 
[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] 18-methylicosanoate
Manual XrefsDatabases
117212331ChemSpider
HMDB0293106HMDB