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CHEBI:231072 - PI(6 keto-PGF1alpha/22:3(10Z,13Z,16Z))

Default Structure
ChEBI IDCHEBI:231072
ChEBI NamePI(6 keto-PGF1alpha/22:3(10Z,13Z,16Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H89O17P
Net Charge0
Average Mass1017.241
Monoisotopic Mass1016.58374
SMILESCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@@H]1COC(=O)CCCCC(=O)C[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)(O)OC1)[C@H](O)[C@H](O)[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]2O
InChIInChI=1S/C52H89O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-31-46(58)68-40-36-66-45(57)30-27-26-29-39(54)34-42-44(56)35-43(55)41(33-32-38(53)28-24-6-4-2)47(59)50(62)52(51(63)49(61)48(42)60)69-70(64,65)67-37-40/h10-11,13-14,16-17,32-33,38,40-44,47-53,55-56,59-63H,3-9,12,15,18-31,34-37H2,1-2H3,(H,64,65)/b11-10-,14-13-,17-16-,33-32+/t38-,40+,41-,42-,43+,44-,47+,48+,49-,50+,51+,52+/m0/s1
InChIKeyBODZWFBGHJMZRV-VYXAGQBGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(6 keto-PGF1alpha/22:3(10Z,13Z,16Z)) (CHEBI:231072) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
[(1R,6R,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,14-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosan-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
Manual XrefsDatabases
117231391ChemSpider
HMDB0277824HMDB