EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:217306 - Pleosporallin C

ChEBI IDCHEBI:217306
ChEBI NamePleosporallin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H34O4
Net Charge0
Average Mass362.510
Monoisotopic Mass362.24571
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@H](O)C(CO)=C[C@H]2O
InChIInChI=1S/C22H34O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h10,15-19,23-25H,1,5-9,11-12H2,2-4H3/t15-,16-,17+,18+,19+,21+,22-/m0/s1
InChIKeyADNDJUNGYDVSFK-VDUSHUSESA-N
ChEBI Ontology
Outgoing Relation(s)
Pleosporallin C (CHEBI:217306) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
(1S,2R,5R,6R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
Manual XrefsDatabases
40256611ChemSpider