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CHEBI:39228 - milbemycin A3

ChEBI IDCHEBI:39228
ChEBI Namemilbemycin A3
Stars
ASCII Namemilbemycin A3
Last Modified28 July 2014
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC31H44O7
Net Charge0
Average Mass528.686
Monoisotopic Mass528.30870
SMILES[H][C@@]12C/C=C(\C)C[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(CC[C@H](C)[C@@H](C)O1)O2)[C@]34O
InChIInChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1
InChIKeyZLBGSRMUSVULIE-GSMJGMFJSA-N
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
milbemycin A3 (CHEBI:39228) is a milbemycin (CHEBI:50345)
Incoming Relation(s)
milbemectin (CHEBI:39225) has part milbemycin A3 (CHEBI:39228)
IUPAC Name 
(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,6',8,19-pentamethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one
Synonym  Source
milbemycin A3ChemIDplus
Manual XrefsDatabases
C18557KEGG COMPOUND
903BPDB
Registry NumbersSources
Beilstein:4282089Beilstein
CAS:51596-10-2ChemIDplus
CAS:51596-10-2KEGG COMPOUND