CHEBI:190261 - 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' 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 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone
ChEBI ID CHEBI:190261
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H48O7
Net Charge 0
Average Mass 568.751
Monoisotopic Mass 568.34000
InChI InChI=1S/C34H48O7/c1-8-20(2)31-23(5)14-15-33(41-31)18-27-17-26(40-33)13-12-22(4)30(36)21(3)10-9-11-25(7)34(38)19-29(35)24(6)16-28(34)32(37)39-27/h9-12,14-16,20-21,23,26-28,30-31,36,38H,8,13,17-19H2,1-7H3/b10-9+,22-12+,25-11+/t20?,21-,23-,26+,27-,28-,30-,31+,33+,34+/m0/s1
InChIKey WMIUFIWIPJRLMD-AUPSCVIISA-N
SMILES O1[C@]2(O[C@]3(C[C@](OC(=O)[C@]4([C@@](O)(CC(=O)C(=C4)C)C(=CC=C[C@@H]([C@H](O)C(=CC3)C)C)C)[H])(C2)[H])[H])C=C[C@@H]([C@H]1C(CC)C)C
Metabolite of Species Details
Synechococcus elongatus PCC 7942 (NCBI:txid32046) Found in cell culture (BTO:0000214). See: MetaboLights Study
ChEBI Ontology
Outgoing 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone (CHEBI:190261) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,2'R,3'S,4R,9S,10E,12E,14S,15S,16E,19R,21S)-2'-butan-2-yl-9,15-dihydroxy-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]-3,7-dione
Manual Xrefs Databases
4445260 ChemSpider
C11977 KEGG COMPOUND
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