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CHEBI:230932 - PIP(18:3(6Z,9Z,12Z)/PGJ2)

Default Structure
ChEBI IDCHEBI:230932
ChEBI NamePIP(18:3(6Z,9Z,12Z)/PGJ2)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H76O18P2
Net Charge0
Average Mass991.055
Monoisotopic Mass990.45069
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](/C=C\C(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(=O)(O)O)C/C=C\CCCC(=O)O1
InChIInChI=1S/C47H76O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-40(50)61-33-37-34-62-67(59,60)65-47-45(55)44(54)42(52)35(25-22-19-20-24-28-41(51)63-37)29-32-39(49)38(31-30-36(48)26-21-6-4-2)43(53)46(47)64-66(56,57)58/h9-10,12-13,15-16,19,22,29-32,35-38,42-48,52-55H,3-8,11,14,17-18,20-21,23-28,33-34H2,1-2H3,(H,59,60)(H2,56,57,58)/b10-9-,13-12-,16-15-,22-19-,31-30+,32-29-/t35-,36-,37+,38-,42+,43+,44-,45+,46+,47-/m0/s1
InChIKeyIHHVRJSDBIWLKV-FHECPJOTSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PIP(18:3(6Z,9Z,12Z)/PGJ2) (CHEBI:230932) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
[(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate