EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:182243 - (E)-5-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid

ChEBI IDCHEBI:182243
ChEBI Name(E)-5-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H34O5
Net Charge0
Average Mass378.509
Monoisotopic Mass378.24062
SMILES[H][C@]12CC=C(CO)[C@@H](CC/C(=C\C(=O)O)COC(C)=O)[C@]1(C)CCCC2(C)C
InChIInChI=1S/C22H34O5/c1-15(24)27-14-16(12-20(25)26)6-8-18-17(13-23)7-9-19-21(2,3)10-5-11-22(18,19)4/h7,12,18-19,23H,5-6,8-11,13-14H2,1-4H3,(H,25,26)/b16-12+/t18-,19-,22+/m1/s1
InChIKeyOEWYXUOBTOXNMX-VBIQWIQDSA-N
ChEBI Ontology
Outgoing Relation(s)
(E)-5-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid (CHEBI:182243) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(E)-5-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
Manual XrefsDatabases
22913711ChemSpider