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CHEBI:39229 - milbemycin A4

ChEBI IDCHEBI:39229
ChEBI Namemilbemycin A4
Stars
ASCII Namemilbemycin A4
Last Modified28 July 2008
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC32H46O7
Net Charge0
Average Mass542.713
Monoisotopic Mass542.32435
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](CC)O1)O2)[C@]34O
InChIInChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1
InChIKeyVOZIAWLUULBIPN-LRBNAKOISA-N
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
milbemycin A4 (CHEBI:39229) is a milbemycin (CHEBI:50345)
Incoming Relation(s)
milbemectin (CHEBI:39225) has part milbemycin A4 (CHEBI:39229)
IUPAC Name 
(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-ethyl-20,20b-dihydroxy-5',6,8,19-tetramethyl-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
Manual XrefsDatabases
472BPDB
Registry NumbersSources
Beilstein:4282366Beilstein
CAS:51596-11-3ChemIDplus