EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:204973 - FR-111142

ChEBI IDCHEBI:204973
ChEBI NameFR-111142
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H34O7
Net Charge0
Average Mass410.507
Monoisotopic Mass410.23045
SMILESCO[C@@H]1[C@H](OC(=O)/C=C/C(O)C(C)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C22H34O7/c1-13(2)6-8-17-21(4,29-17)20-19(26-5)16(10-11-22(20)12-27-22)28-18(25)9-7-15(24)14(3)23/h6-7,9,14-17,19-20,23-24H,8,10-12H2,1-5H3/b9-7+/t14?,15?,16-,17-,19-,20-,21+,22+/m1/s1
InChIKeyPBVLBMJXKARLBU-VWNABXHMSA-N
Species of MetaboliteComponentSourceComments
Scolecobasidium (ncbitaxon:37940) - PubMed (1374374)
ChEBI Ontology
Outgoing Relation(s)
FR-111142 (CHEBI:204973) is a fatty acid ester (CHEBI:35748)
IUPAC Name 
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-4,5-dihydroxyhex-2-enoate
Manual XrefsDatabases
8085154ChemSpider