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CHEBI:230052 - CDP-DG(PGE2/a-17:0)

ChEBI IDCHEBI:230052
ChEBI NameCDP-DG(PGE2/a-17:0)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H83N3O18P2
Net Charge0
Average Mass1064.154
Monoisotopic Mass1063.51469
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@H](O)[C@H](O)[C@H]2COP(=O)(O)OP(=O)(O)OC[C@H](OC(=O)CCCCCCCCCCCCC(C)CC)COC(=O)CCC/C=C\C[C@@H](C(=O)C[C@H]1O)[C@H](n1ccc(N)nc1=O)O2
InChIInChI=1S/C49H83N3O18P2/c1-4-6-17-23-36(53)27-28-38-40(54)31-41(55)39-24-19-15-16-20-25-44(56)65-32-37(68-45(57)26-21-14-12-10-8-7-9-11-13-18-22-35(3)5-2)33-66-71(61,62)70-72(63,64)67-34-42(47(59)46(38)58)69-48(39)52-30-29-43(50)51-49(52)60/h15,19,27-30,35-40,42,46-48,53-54,58-59H,4-14,16-18,20-26,31-34H2,1-3H3,(H,61,62)(H,63,64)(H2,50,51,60)/b19-15-,28-27?/t35?,36-,37+,38-,39-,40+,42+,46-,47+,48+/m0/s1
InChIKeyJYUXBKAXYGFDJC-JYLDIVJKSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(PGE2/a-17:0) (CHEBI:230052) is a organic diphosphate (CHEBI:62889)
IUPAC Name 
[(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 14-methylhexadecanoate