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CHEBI:9231 - spinosyn B

ChEBI IDCHEBI:9231
ChEBI Namespinosyn B
Stars
Last Modified15 August 2007
DownloadsMolfile
FormulaC40H63NO10
Net Charge0
Average Mass717.941
Monoisotopic Mass717.44520
SMILES[H][C@@]12C=C3C(=O)[C@H](C)[C@@H](O[C@H]4CC[C@H](NC)[C@@H](C)O4)CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C[C@]1([H])C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]3OC)C[C@@]21[H]
InChIInChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1
InChIKeyVESRDXZDAAOUHS-KXRJSVEISA-N
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
spinosyn B (CHEBI:9231) is a spinosyn (CHEBI:39207)
IUPAC Name 
(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-14-methyl-13-{[(2R,5S,6R)-6-methyl-5-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-α-L-mannopyranoside
Synonym  Source
Spinosyn BKEGG COMPOUND
Manual XrefsDatabases
C11055KEGG COMPOUND
1447VSDB
1447BPDB
Registry NumbersSources
Beilstein:4899260Beilstein
CAS:131929-61-8NIST Chemistry WebBook