CHEBI:204266 - UK-78630

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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 UK-78630
ChEBI ID CHEBI:204266
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H56O9
Net Charge 0
Average Mass 668.868
Monoisotopic Mass 668.39243
InChI InChI=1S/C39H56O9/c1-10-23(4)33-26(7)16-17-38(48-33)20-30-19-29(47-38)15-14-25(6)32(46-36(40)22(2)3)24(5)12-11-13-28-21-44-35-34(43-9)27(8)18-31(37(41)45-30)39(28,35)42/h10-14,18,22,24,26,29-35,42H,15-17,19-21H2,1-9H3/b12-11-,23-10+,25-14-,28-13-/t24-,26-,29+,30-,31-,32+,33+,34+,35+,38+,39+/m0/s1
InChIKey PBMYZOQHPGMINM-WAKVIOIYSA-N
SMILES O=C1O[C@@H]2C[C@@]3(O[C@H](/C(=C/C)/C)[C@@H](C)CC3)O[C@@H](C2)CC=C([C@H](OC(=O)C(C)C)[C@H](C=CC=C4[C@]5([C@H]1C=C([C@@H](OC)[C@H]5OC4)C)O)C)C
Metabolite of Species Details
Streptomyces hygroscopicus (NCBI:txid1912) 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 UK-78630 (CHEBI:204266) is a milbemycin (CHEBI:50345)
IUPAC Name
[(1R,4S,5'S,6R,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-24-hydroxy-21-methoxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 2-methylpropanoate
Manual Xref Database
78437112 ChemSpider
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