EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:230653 - aplidic acid b

Default Structure
ChEBI IDCHEBI:230653
ChEBI Nameaplidic acid b
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H37NO3
Net Charge0
Average Mass459.630
Monoisotopic Mass459.27734
SMILESO=C(O)CCC/C=C/C=C/[C@@H]1C=C[C@@H]2CCC[C@H]2[C@H]1/C=C/C=C/C(=O)NCCc1ccccc1
InChIInChI=1S/C30H37NO3/c32-29(31-23-22-24-12-5-4-6-13-24)18-10-9-16-27-25(20-21-26-15-11-17-28(26)27)14-7-2-1-3-8-19-30(33)34/h1-2,4-7,9-10,12-14,16,18,20-21,25-28H,3,8,11,15,17,19,22-23H2,(H,31,32)(H,33,34)/b2-1+,14-7+,16-9+,18-10+/t25-,26+,27+,28-/m1/s1
InChIKeyQRWPHMHMPOYWGH-JUHMXDIUSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
aplidic acid b (CHEBI:230653) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(5E,7E)-8-[(3aR,4R,5R,7aS)-4-[(1E,3E)-5-oxo-5-(2-phenylethylamino)penta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid
Manual XrefsDatabases
24672145ChemSpider