CHEBI:206300 - Doramectin congener 4

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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 4
ChEBI ID CHEBI:206300
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H52O8
Net Charge 0
Average Mass 612.804
Monoisotopic Mass 612.36622
InChI InChI=1S/C36H52O8/c1-22-15-16-27-18-28(19-35(43-27)20-31(38)25(4)33(44-35)26-12-7-6-8-13-26)42-34(39)29-17-23(2)32(41-5)21-36(29,40)24(3)11-9-10-14-30(22)37/h9-11,15,17,25-29,31-33,38,40H,6-8,12-14,16,18-21H2,1-5H3/b10-9-,22-15-,24-11-/t25-,27+,28-,29-,31-,32-,33?,35-,36+/m0/s1
InChIKey XNDKDRSLGCMUMY-IJHXDUKHSA-N
SMILES O=C1O[C@@H]2C[C@@]3(OC(C4CCCCC4)[C@@H](C)[C@H](C3)O)O[C@@H](C2)CC=C(C(=O)CC=CC=C([C@]5([C@H]1C=C([C@@H](OC)C5)C)O)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Doramectin congener 4 (CHEBI:206300) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,4R,4'S,5'S,7S,9S,10Z,12Z,16Z,19R,21R)-6'-cyclohexyl-4',9-dihydroxy-7-methoxy-5',6,10,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,15-dione