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CHEBI:39231 - emamectin B1a

ChEBI IDCHEBI:39231
ChEBI Nameemamectin B1a
Stars
ASCII Nameemamectin B1a
Last Modified28 July 2008
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC49H75NO13
Net Charge0
Average Mass886.133
Monoisotopic Mass885.52384
SMILES[H][C@@]12C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(C=C[C@H](C)[C@@]([H])([C@@H](C)CC)O1)O2)[C@]34O
InChIInChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1
InChIKeyCXEGAUYXQAKHKJ-NSBHKLITSA-N
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
emamectin B1a (CHEBI:39231) is a emamectins (CHEBI:50346)
Incoming Relation(s)
emamectin (CHEBI:39230) has part emamectin B1a (CHEBI:39231)
IUPAC Name 
(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-α-L-arabino-hexopyranosyl]-α-L-arabino-hexopyranoside
Registry NumbersSources
Beilstein:8671728Beilstein