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CHEBI:211776 - Doramectin congener 3

ChEBI IDCHEBI:211776
ChEBI NameDoramectin congener 3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H50O7
Net Charge0
Average Mass594.789
Monoisotopic Mass594.35565
SMILESC/C1=C/C=C\[C@H](C)[C@H](O)/C(C)=C\C[C@@H]2C[C@@H](C[C@]3(C[C@H](O)[C@H](C)[C@@H](C4CCCCC4)O3)O2)OC(=O)c2cc(C)c(O)cc21
InChIInChI=1S/C36H50O7/c1-21-10-9-11-22(2)33(39)23(3)14-15-27-17-28(41-35(40)30-16-24(4)31(37)18-29(21)30)19-36(42-27)20-32(38)25(5)34(43-36)26-12-7-6-8-13-26/h9-11,14,16,18,22,25-28,32-34,37-39H,6-8,12-13,15,17,19-20H2,1-5H3/b11-9-,21-10-,23-14-/t22-,25-,27+,28-,32-,33-,34-,36-/m0/s1
InChIKeyZKHVASGSLKJDNR-OALJPBGDSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (22083924)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
Doramectin congener 3 (CHEBI:211776) is a milbemycin (CHEBI:50345)
IUPAC Name 
(1S,4'S,5'S,6'R,10Z,12Z,14S,15S,16Z,19R,21R)-6'-cyclohexyl-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
Manual XrefsDatabases
78441317ChemSpider