EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:230684 - PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/6 keto-PGF1alpha)

ChEBI IDCHEBI:230684
ChEBI NamePA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/6 keto-PGF1alpha)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H71O12P
Net Charge0
Average Mass835.025
Monoisotopic Mass834.46831
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C45H71O12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-44(50)55-35-39(36-56-58(52,53)54)57-45(51)30-26-25-28-38(47)33-41-40(42(48)34-43(41)49)32-31-37(46)27-23-6-4-2/h5,7,9-10,12-13,15-16,18-19,21-22,31-32,37,39-43,46,48-49H,3-4,6,8,11,14,17,20,23-30,33-36H2,1-2H3,(H2,52,53,54)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-,32-31+/t37-,39+,40+,41+,42+,43-/m0/s1
InChIKeyXBHRGAMIQUZLNE-DEXCNICZSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/6 keto-PGF1alpha) (CHEBI:230684) is a prostanoid (CHEBI:26347)
IUPAC Name 
[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Manual XrefsDatabases
128427010ChemSpider
HMDB0266201HMDB