CHEBI:185950 - 5-Oxoavermectin ''1b'' aglycone

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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 5-Oxoavermectin ''1b'' aglycone
ChEBI ID CHEBI:185950
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H44O8
Net Charge 0
Average Mass 568.707
Monoisotopic Mass 568.30362
InChI InChI=1S/C33H44O8/c1-18(2)29-21(5)12-13-32(41-29)16-25-15-24(40-32)11-10-20(4)27(34)19(3)8-7-9-23-17-38-30-28(35)22(6)14-26(31(36)39-25)33(23,30)37/h7-10,12-14,18-19,21,24-27,29-30,34,37H,11,15-17H2,1-6H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27-,29+,30+,32+,33+/m0/s1
InChIKey BEEFSSUBEICEFL-AWCHRDHNSA-N
SMILES O1[C@]2(O[C@@H]([C@H](C=C2)C)C(C)C)C[C@]3(OC(=O)[C@]4([C@@]5(O)[C@](OCC5=CC=C[C@@H]([C@H](O)C(=CC[C@@]1(C3)[H])C)C)(C(=O)C(=C4)C)[H])[H])[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 5-Oxoavermectin ''1b'' aglycone (CHEBI:185950) is a macrolide (CHEBI:25106)
IUPAC Name
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'S,24'S)-12',24'-dihydroxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2',21'-dione
Manual Xrefs Databases
10128271 ChemSpider
C11962 KEGG COMPOUND
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