CHEBI:200836 - 4'-Deoleandrosyl-6,8a-seco-6,8a-deoxy avermectin A1a

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 4'-Deoleandrosyl-6,8a-seco-6,8a-deoxy avermectin A1a
ChEBI ID CHEBI:200836
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H64O10
Net Charge 0
Average Mass 728.964
Monoisotopic Mass 728.44995
InChI InChI=1S/C42H64O10/c1-11-24(2)39-27(5)17-18-41(52-39)22-32-20-31(51-41)16-15-26(4)38(50-36-21-34(46-9)37(43)30(8)48-36)25(3)13-12-14-29(7)42(45)23-35(47-10)28(6)19-33(42)40(44)49-32/h12-15,17-19,24-25,27,30-39,43,45H,11,16,20-23H2,1-10H3/b13-12-,26-15-,29-14-
InChIKey CAJDUHQNQRQATN-RINIZTRGSA-N
SMILES O=C1OC2CC3(OC(C(C)C=C3)C(CC)C)OC(C2)CC=C(C(OC4OC(C(O)C(C4)OC)C)C(C=CC=C(C5(C1C=C(C(OC)C5)C)O)C)C)C
Metabolite of Species Details
Streptomyces avermitilis (NCBI:txid33903) See: PubMed
ChEBI Ontology
Outgoing 4'-Deoleandrosyl-6,8a-seco-6,8a-deoxy avermectin A1a (CHEBI:200836) is a macrolide (CHEBI:25106)
IUPAC Name
(10Z,12Z,16Z)-2'-butan-2-yl-9-hydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-7-methoxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one
Manual Xref Database
78443963 ChemSpider
View more database links