CHEBI:182619 - 6,8a-Seco-6,8a-deoxy-5-oxoavermectin''2b''aglycone

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ChEBI Name 6,8a-Seco-6,8a-deoxy-5-oxoavermectin''2b''aglycone
ChEBI ID CHEBI:182619
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H48O8
Net Charge 0
Average Mass 572.739
Monoisotopic Mass 572.33492
InChI InChI=1S/C33H48O8/c1-18(2)30-23(7)28(35)16-32(41-30)15-25-14-24(40-32)12-11-20(4)29(36)19(3)9-8-10-22(6)33(38)17-27(34)21(5)13-26(33)31(37)39-25/h8-11,13,18-19,23-26,28-30,35-36,38H,12,14-17H2,1-7H3/b9-8+,20-11+,22-10+/t19-,23-,24+,25-,26-,28-,29-,30+,32-,33+/m0/s1
InChIKey SAJJUKVDFSFJNK-LJMQVFQTSA-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@H](O)[C@@H]([C@H]1C(C)C)C
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 6,8a-Seco-6,8a-deoxy-5-oxoavermectin''2b''aglycone (CHEBI:182619) is a milbemycin (CHEBI:50345)
IUPAC Name
(1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-4',9,15-trihydroxy-5',6,10,14,16-pentamethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione
Manual Xrefs Databases
4445257 ChemSpider
C11953 KEGG COMPOUND
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