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CHEBI:199866 - Milbemycin alpha21

ChEBI IDCHEBI:199866
ChEBI NameMilbemycin alpha21
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H52O9
Net Charge0
Average Mass640.814
Monoisotopic Mass640.36113
SMILESC/C=C(\C)C(=O)OCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](CC)O1)C3
InChIInChI=1S/C37H52O9/c1-7-24(5)34(39)43-20-26-17-30-35(40)44-29-18-28(45-36(19-29)15-14-25(6)31(8-2)46-36)13-12-23(4)16-22(3)10-9-11-27-21-42-33(32(26)38)37(27,30)41/h7,9-12,17,22,25,28-33,38,41H,8,13-16,18-21H2,1-6H3/b10-9+,23-12+,24-7+,27-11-/t22-,25-,28+,29-,30-,31+,32+,33+,36+,37+/m0/s1
InChIKeyIJSHHYUXUBYWCI-FXYZWREXSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (10994811)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
Milbemycin alpha21 (CHEBI:199866) is a milbemycin (CHEBI:50345)
IUPAC Name 
[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-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 (E)-2-methylbut-2-enoate
Manual XrefsDatabases
8874669ChemSpider