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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name CDP-DG(PGE2/a-17:0)
ChEBI ID CHEBI:230052
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C49H83N3O18P2
Net Charge 0
Average Mass 1064.154
Monoisotopic Mass 1063.51469
InChI InChI=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
InChIKey JYUXBKAXYGFDJC-JYLDIVJKSA-N
SMILES P1(OC[C@H]2O[C@@H](N3C=CC(=NC3=O)N)[C@H](C(=O)C[C@@H](O)[C@@H]([C@H](O)[C@@H]2O)C=C[C@@H](O)CCCCC)CC=CCCCC(OC[C@@H](OC(=O)CCCCCCCCCCCCC(CC)C)COP(O1)(O)=O)=O)(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 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