CHEBI:211152 - Doramectin congener 1

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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 Doramectin congener 1
ChEBI ID CHEBI:211152
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H48O7
Net Charge 0
Average Mass 592.773
Monoisotopic Mass 592.34000
InChI InChI=1S/C36H48O7/c1-21-10-9-11-22(2)33(39)23(3)14-15-27-17-28(41-35(40)30-16-24(4)31(37)18-29(21)30)19-36(42-27)20-32(38)25(5)34(43-36)26-12-7-6-8-13-26/h9-11,14,16,18,22,25-28,33-34,37,39H,6-8,12-13,15,17,19-20H2,1-5H3/b11-9-,21-10-,23-14-/t22-,25-,27+,28-,33-,34-,36-/m0/s1
InChIKey YBUUGMJRWJPRHL-GVUUHWFFSA-N
SMILES O=C1O[C@@H]2C[C@@]3(O[C@H](C4CCCCC4)[C@@H](C)C(C3)=O)O[C@@H](C2)CC=C([C@@H](O)[C@H](C=CC=C(C5=C1C=C(C)C(=C5)O)C)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
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 Doramectin congener 1 (CHEBI:211152) is a milbemycin (CHEBI:50345)
IUPAC Name
(1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione
Manual Xref Database
78441313 ChemSpider
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