EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:218209 - 6,8a-Seco-6,8a-deoxy avermectin A1a aglycone

ChEBI IDCHEBI:218209
ChEBI Name6,8a-Seco-6,8a-deoxy avermectin A1a aglycone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H52O7
Net Charge0
Average Mass584.794
Monoisotopic Mass584.37130
SMILESCCC(C)C1OC2(C=CC1C)CC1CC(C/C=C(/C)C(O)C(C)/C=C\C=C(\C)C3(O)CC(OC)C(C)=CC3C(=O)O1)O2
InChIInChI=1S/C35H52O7/c1-9-21(2)32-24(5)15-16-34(42-32)19-28-18-27(41-34)14-13-23(4)31(36)22(3)11-10-12-26(7)35(38)20-30(39-8)25(6)17-29(35)33(37)40-28/h10-13,15-17,21-22,24,27-32,36,38H,9,14,18-20H2,1-8H3/b11-10-,23-13-,26-12-
InChIKeyFESJRKLWENAEBD-YKBBNOCWSA-N
Species of MetaboliteComponentSourceComments
Streptomyces avermitilis (ncbitaxon:33903) - PubMed (7868398)
ChEBI Ontology
Outgoing Relation(s)
6,8a-Seco-6,8a-deoxy avermectin A1a aglycone (CHEBI:218209) is a macrolide (CHEBI:25106)
IUPAC Name 
(10Z,12Z,16Z)-2'-butan-2-yl-9,15-dihydroxy-7-methoxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one
Manual XrefsDatabases
78444192ChemSpider