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CHEBI:205339 - Milbemycin alpha29

ChEBI IDCHEBI:205339
ChEBI NameMilbemycin alpha29
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H59NO12
Net Charge0
Average Mass781.940
Monoisotopic Mass781.40373
SMILESC/C1=C/C[C@@H]2C[C@@H](C[C@]3(O2)O[C@H](C)[C@@H](C)[C@H](OC(=O)C(C)CC(C)C)[C@H]3O)OC(=O)[C@@H]2C=C(COC(=O)c3cccn3)[C@@H](O)[C@H]3OC/C(=C\C=C/[C@H](C)C1)[C@]32O
InChIInChI=1S/C43H59NO12/c1-23(2)16-26(5)39(47)54-36-27(6)28(7)55-42(37(36)46)20-32-19-31(56-42)14-13-25(4)17-24(3)10-8-11-30-22-51-38-35(45)29(18-33(40(48)53-32)43(30,38)50)21-52-41(49)34-12-9-15-44-34/h8-13,15,18,23-24,26-28,31-33,35-38,44-46,50H,14,16-17,19-22H2,1-7H3/b10-8-,25-13-,30-11+/t24-,26?,27+,28+,31+,32-,33-,35+,36-,37+,38+,42+,43+/m0/s1
InChIKeyXSHPBAFYEVNLOX-XBBXRANCSA-N
Species of MetaboliteComponentSourceComments
Streptomyces bingchenggensis (ncbitaxon:379067) - PubMed (17965476)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
Milbemycin alpha29 (CHEBI:205339) is a milbemycin (CHEBI:50345)
IUPAC Name 
[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate
Manual XrefsDatabases
78437270ChemSpider