CHEBI:39229 - milbemycin A4

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name milbemycin A4
ChEBI ID CHEBI:39229
ChEBI ASCII Name milbemycin A4
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C32H46O7
Net Charge 0
Average Mass 542.70344
Monoisotopic Mass 542.32435
InChI InChI=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
InChIKey VOZIAWLUULBIPN-LRBNAKOISA-N
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
Roles Classification
Biological Role(s): bacterial metabolite
Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
(via milbemycin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing milbemycin A4 (CHEBI:39229) is a milbemycin (CHEBI:50345)
Incoming 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 Xref Database
472 BPDB
View more database links
Registry Numbers Types Sources
4282366 Beilstein Registry Number Beilstein
51596-11-3 CAS Registry Number ChemIDplus
Last Modified
28 July 2008