EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:165325 - 9-Deoxy-9-methylene-16,16-dimethyl -PGE2

ChEBI IDCHEBI:165325
ChEBI Name9-Deoxy-9-methylene-16,16-dimethyl -PGE2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H38O4
Net Charge0
Average Mass378.553
Monoisotopic Mass378.27701
SMILESC=C1C[C@@H](O)[C@H](/C=C/[C@@H](O)C(C)(C)CCCC)[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-19-18(17(2)16-20(19)24)11-9-7-8-10-12-22(26)27/h7,9,13-14,18-21,24-25H,2,5-6,8,10-12,15-16H2,1,3-4H3,(H,26,27)/b9-7-,14-13+/t18-,19+,20+,21+/m0/s1
InChIKeyWMLGLMGSFIXSGO-KTXJXPLISA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
9-Deoxy-9-methylene-16,16-dimethyl -PGE2 (CHEBI:165325) is a long-chain fatty acid (CHEBI:15904)
IUPAC Name 
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
Manual XrefsDatabases
4446187ChemSpider
D02726KEGG DRUG
LMFA03010059LIPID MAPS
Registry NumbersSources
CAS:61263-35-2ChemIDplus