EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:230960 - PG(18:3(6Z,9Z,12Z)/20:5(6E,8Z,11Z,14Z,17Z)-OH(5))

Default Structure
ChEBI IDCHEBI:230960
ChEBI NamePG(18:3(6Z,9Z,12Z)/20:5(6E,8Z,11Z,14Z,17Z)-OH(5))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H71O11P
Net Charge0
Average Mass807.015
Monoisotopic Mass806.47340
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C44H71O11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-43(48)52-38-42(39-54-56(50,51)53-37-41(47)36-45)55-44(49)35-31-33-40(46)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27,29,32,40-42,45-47H,3-5,7,9-10,15-16,20,23,26,28,30-31,33-39H2,1-2H3,(H,50,51)/b8-6-,13-11-,14-12-,18-17-,21-19-,24-22-,27-25-,32-29+/t40?,41-,42+/m0/s1
InChIKeyFMCDBIMRAKIOAQ-VMMSUQFDSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PG(18:3(6Z,9Z,12Z)/20:5(6E,8Z,11Z,14Z,17Z)-OH(5)) (CHEBI:230960) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
Manual XrefsDatabases
117224230ChemSpider
HMDB0269349HMDB