EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:181357 - 2-[(3S,3Ar,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid

ChEBI IDCHEBI:181357
ChEBI Name2-[(3S,3Ar,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H22O4
Net Charge0
Average Mass266.337
Monoisotopic Mass266.15181
SMILESC=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1
InChIInChI=1S/C15H22O4/c1-9(13(18)19)11-4-6-14(3)7-5-12(17)15(14,8-11)10(2)16/h11-12,17H,1,4-8H2,2-3H3,(H,18,19)/t11-,12+,14+,15+/m1/s1
InChIKeyQHMVDJGMBDTIEY-DHMWGJHJSA-N
ChEBI Ontology
Outgoing Relation(s)
2-[(3S,3Ar,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid (CHEBI:181357) is a organic hydroxy compound (CHEBI:33822)
IUPAC Name 
2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid
Manual XrefsDatabases
164664ChemSpider
Registry NumbersSources
CAS:117869-89-3ChemIDplus