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CHEBI:230813 - CDP-DG(a-13:0/20:3(8Z,11Z,14Z)-2OH(5,6))

Default Structure
ChEBI IDCHEBI:230813
ChEBI NameCDP-DG(a-13:0/20:3(8Z,11Z,14Z)-2OH(5,6))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H77N3O17P2
Net Charge0
Average Mass994.063
Monoisotopic Mass993.47282
SMILESCCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C45H77N3O17P2/c1-4-6-7-8-9-10-11-12-13-14-18-21-25-36(49)37(50)26-23-28-41(52)63-35(31-60-40(51)27-22-19-16-15-17-20-24-34(3)5-2)32-61-66(56,57)65-67(58,59)62-33-38-42(53)43(54)44(64-38)48-30-29-39(46)47-45(48)55/h9-10,12-13,18,21,29-30,34-38,42-44,49-50,53-54H,4-8,11,14-17,19-20,22-28,31-33H2,1-3H3,(H,56,57)(H,58,59)(H2,46,47,55)/b10-9-,13-12-,21-18-/t34?,35-,36?,37?,38-,42-,43-,44-/m1/s1
InChIKeyZHZZEWWACHFNQC-RVINRPSSSA-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(a-13:0/20:3(8Z,11Z,14Z)-2OH(5,6)) (CHEBI:230813) 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-(10-methyldodecanoyloxy)propan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
Manual XrefsDatabases
128314345ChemSpider
HMDB0292781HMDB