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CHEBI:230273 - PI(TXB2/22:3(10Z,13Z,16Z))

ChEBI IDCHEBI:230273
ChEBI NamePI(TXB2/22:3(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)CCCC=CC[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)OC(O)C[C@@H]2O
InChIInChI=1S/C52H89O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-33-45(56)67-40-37-65-44(55)32-28-25-24-27-31-41-42(54)36-46(57)68-43(35-34-39(53)30-26-6-4-2)48(59)50(61)52(51(62)49(60)47(41)58)69-70(63,64)66-38-40/h10-11,13-14,16-17,24,27,34-35,39-43,46-54,57-62H,3-9,12,15,18-23,25-26,28-33,36-38H2,1-2H3,(H,63,64)/b11-10-,14-13-,17-16-,27-24?,35-34?/t39-,40+,41-,42-,43+,46?,47+,48+,49-,50+,51+,52+/m0/s1
InChIKeyHGSXDWULNIPLSH-PSVJMVEOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(TXB2/22:3(10Z,13Z,16Z)) (CHEBI:230273) is a icosanoid (CHEBI:23899)
IUPAC Name 
[(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3lambda5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate