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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
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
ChEBI ID CHEBI:182243
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H34O5
Net Charge 0
Average Mass 378.509
Monoisotopic Mass 378.24062
InChI InChI=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
InChIKey OEWYXUOBTOXNMX-VBIQWIQDSA-N
SMILES OCC=1[C@H]([C@]2([C@@](C(CCC2)(C)C)(CC1)[H])C)CC/C(/COC(=O)C)=C\C(O)=O
ChEBI Ontology
Outgoing (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 Xref Database
22913711 ChemSpider
View more database links