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CHEBI:230083 - CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI)

ChEBI IDCHEBI:230083
ChEBI NameCDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H87N3O18P2
Net Charge0
Average Mass1116.230
Monoisotopic Mass1115.54599
SMILESCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](C/C=C\CC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](C=C[C@H](O)CCCCC)[C@H](O)[C@@H]2O
InChIInChI=1S/C53H87N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30-48(60)69-37-41-38-70-75(65,66)74-76(67,68)71-39-46-51(63)50(62)42(33-32-40(57)28-24-6-4-2)44(58)36-45(59)43(29-26-27-31-49(61)72-41)52(73-46)56-35-34-47(54)55-53(56)64/h10-11,13-14,16-17,26-27,32-35,40-46,50-52,57-59,62-63H,3-9,12,15,18-25,28-31,36-39H2,1-2H3,(H,65,66)(H,67,68)(H2,54,55,64)/b11-10-,14-13-,17-16-,27-26-,33-32?/t40-,41-,42+,43-,44-,45+,46-,50+,51-,52-/m1/s1
InChIKeyYZTDKGRBOPYFSZ-LNEDWDGASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI) (CHEBI:230083) is a icosanoid (CHEBI:23899)
IUPAC Name 
[(1R,9R,13Z,16R,17S,19R,20S,21S,22S,24R)-24-(4-amino-2-oxopyrimidin-1-yl)-4,6,17,19,21,22-hexahydroxy-20-[(3R)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,23-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[14.6.2]tetracos-13-en-9-yl]methyl (10Z,13Z,16Z)-tricosa-10,13,16-trienoate