CHEBI:230417 - CDP-DG(i-19:0/PGE2)

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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(i-19:0/PGE2)
ChEBI ID CHEBI:230417
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C51H87N3O18P2
Net Charge 0
Average Mass 1092.208
Monoisotopic Mass 1091.54599
InChI InChI=1S/C51H87N3O18P2/c1-4-5-19-25-38(55)29-30-40-42(56)33-43(57)41-26-21-17-18-23-28-47(59)70-39(34-67-46(58)27-22-16-14-12-10-8-6-7-9-11-13-15-20-24-37(2)3)35-68-73(63,64)72-74(65,66)69-36-44(49(61)48(40)60)71-50(41)54-32-31-45(52)53-51(54)62/h17,21,29-32,37-42,44,48-50,55-56,60-61H,4-16,18-20,22-28,33-36H2,1-3H3,(H,63,64)(H,65,66)(H2,52,53,62)/t38-,39+,40-,41-,42+,44+,48-,49+,50+/m0/s1
InChIKey ZGZNASAIWKPKMY-LSPULCPRSA-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(O[C@@H](COP(O1)(O)=O)COC(=O)CCCCCCCCCCCCCCCC(C)C)=O)(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing CDP-DG(i-19:0/PGE2) (CHEBI:230417) is a organic molecular entity (CHEBI:50860)
IUPAC Name
[(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 17-methyloctadecanoate