CHEBI:29522 - Avermectin A1a

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Avermectin A1a
ChEBI ID CHEBI:29522
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C49H74O14
Net Charge 0
Average Mass 887.105
Monoisotopic Mass 886.50786
InChI InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,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
InChIKey AFSHKCWTGFDXJR-BWFQMGBFSA-N
SMILES CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C
ChEBI Ontology
Outgoing Avermectin A1a (CHEBI:29522) is a glycoside (CHEBI:24400)
Synonym Source
Avermectin A1a KEGG COMPOUND
Manual Xref Database
C11984 KEGG COMPOUND
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Registry Number Type Source
65195-51-9 CAS Registry Number KEGG COMPOUND
Last Modified
29 July 2014