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CHEBI:230026 - PS(18:3(6Z,9Z,12Z)/PGF2alpha)

ChEBI IDCHEBI:230026
ChEBI NamePS(18:3(6Z,9Z,12Z)/PGF2alpha)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H74NO13P
Net Charge0
Average Mass856.044
Monoisotopic Mass855.48978
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C44H74NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-42(49)55-32-36(33-56-59(53,54)57-34-39(45)44(51)52)58-43(50)28-24-20-19-22-26-37-38(41(48)31-40(37)47)30-29-35(46)25-21-6-4-2/h9-10,12-13,15-16,19,22,29-30,35-41,46-48H,3-8,11,14,17-18,20-21,23-28,31-34,45H2,1-2H3,(H,51,52)(H,53,54)/b10-9-,13-12-,16-15-,22-19+,30-29+/t35-,36+,37+,38+,39-,40-,41+/m0/s1
InChIKeyYCSMGDZVHDQACE-LMZHWJGISA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PS(18:3(6Z,9Z,12Z)/PGF2alpha) (CHEBI:230026) is a prostanoid (CHEBI:26347)
IUPAC Name 
(2S)-2-amino-3-[[(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Manual XrefsDatabases
HMDB0281764HMDB
128424549ChemSpider