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CHEBI:230042 - PS(20:5(5Z,8Z,11Z,14Z,17Z)/PGF1alpha)

ChEBI IDCHEBI:230042
ChEBI NamePS(20:5(5Z,8Z,11Z,14Z,17Z)/PGF1alpha)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H76NO13P
Net Charge0
Average Mass882.082
Monoisotopic Mass881.50543
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C46H76NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-44(51)57-34-38(35-58-61(55,56)59-36-41(47)46(53)54)60-45(52)30-26-22-21-24-28-39-40(43(50)33-42(39)49)32-31-37(48)27-23-6-4-2/h5,7,9-10,12-13,15-16,18-19,31-32,37-43,48-50H,3-4,6,8,11,14,17,20-30,33-36,47H2,1-2H3,(H,53,54)(H,55,56)/b7-5-,10-9-,13-12-,16-15-,19-18-,32-31+/t37-,38+,39+,40+,41-,42-,43+/m0/s1
InChIKeyAHHWFHSPHAAING-BXCKMEFWSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PS(20:5(5Z,8Z,11Z,14Z,17Z)/PGF1alpha) (CHEBI:230042) is a prostanoid (CHEBI:26347)
IUPAC Name 
(2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Manual XrefsDatabases
128424739ChemSpider
HMDB0282869HMDB