EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:230222 - PI(22:3(10Z,13Z,16Z)/TXB2)

ChEBI IDCHEBI:230222
ChEBI NamePI(22:3(10Z,13Z,16Z)/TXB2)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H89O17P
Net Charge0
Average Mass1017.241
Monoisotopic Mass1016.58374
SMILESCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=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\CCCC(=O)O1)[C@@H](O)CC(O)O[C@H](C=C[C@@H](O)CCCCC)[C@@H](O)[C@H]2O
InChIInChI=1S/C52H89O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-32-44(55)65-37-40-38-66-70(63,64)69-52-50(61)48(59)43(35-34-39(53)30-26-6-4-2)68-46(57)36-42(54)41(47(58)49(60)51(52)62)31-27-24-25-29-33-45(56)67-40/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
InChIKeyNAGTWQQLSVEYIT-DOONRJDHSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(22:3(10Z,13Z,16Z)/TXB2) (CHEBI:230222) is a icosanoid (CHEBI:23899)
IUPAC Name 
[(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3lambda5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (10Z,13Z,16Z)-tricosa-10,13,16-trienoate