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CHEBI:223683 - Milbemycin alpha28

ChEBI IDCHEBI:223683
ChEBI NameMilbemycin alpha28
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H55NO12
Net Charge0
Average Mass753.886
Monoisotopic Mass753.37243
SMILESCCC(C)C(=O)O[C@H]1[C@H](C)[C@@H](C)O[C@@]2(C[C@@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4\CO[C@@H]5[C@H](O)C(COC(=O)c6cccn6)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@@H]1O
InChIInChI=1S/C41H55NO12/c1-7-24(4)37(45)52-34-25(5)26(6)53-40(35(34)44)19-30-18-29(54-40)14-13-23(3)16-22(2)10-8-11-28-21-49-36-33(43)27(17-31(38(46)51-30)41(28,36)48)20-50-39(47)32-12-9-15-42-32/h8-13,15,17,22,24-26,29-31,33-36,42-44,48H,7,14,16,18-21H2,1-6H3/b10-8-,23-13-,28-11-/t22-,24?,25+,26+,29+,30-,31-,33+,34-,35+,36+,40+,41+/m0/s1
InChIKeyLFQNVDAPCWUUFS-SGRPJTFUSA-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 alpha28 (CHEBI:223683) 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)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-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
78437728ChemSpider