CHEBI:231101 - CDP-DG(PGF1alpha/a-21:0)

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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(PGF1alpha/a-21:0)
ChEBI ID CHEBI:231101
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H95N3O18P2
Net Charge 0
Average Mass 1124.294
Monoisotopic Mass 1123.60859
InChI InChI=1S/C53H95N3O18P2/c1-4-6-21-27-40(57)31-32-42-44(58)35-45(59)43-28-23-19-20-24-29-48(60)69-36-41(72-49(61)30-25-18-16-14-12-10-8-7-9-11-13-15-17-22-26-39(3)5-2)37-70-75(65,66)74-76(67,68)71-38-46(51(63)50(42)62)73-52(43)56-34-33-47(54)55-53(56)64/h31-34,39-46,50-52,57-59,62-63H,4-30,35-38H2,1-3H3,(H,65,66)(H,67,68)(H2,54,55,64)/b32-31+/t39?,40-,41+,42-,43-,44+,45-,46+,50-,51+,52+/m0/s1
InChIKey DINYYCFKQDQFDA-NWDYAQRJSA-N
SMILES P1(OC[C@H]2O[C@@H](N3C=CC(=NC3=O)N)[C@H]([C@@H](O)C[C@@H](O)[C@@H]([C@H](O)[C@@H]2O)/C=C/[C@@H](O)CCCCC)CCCCCCC(OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC(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(PGF1alpha/a-21:0) (CHEBI:231101) is a organic diphosphate (CHEBI:62889)
IUPAC Name
[(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 18-methylicosanoate
Manual Xrefs Databases
117212367 ChemSpider
HMDB0293148 HMDB
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