CHEBI:198919 - UK-78629

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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-78629
ChEBI ID CHEBI:198919
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H56O10
Net Charge 0
Average Mass 684.867
Monoisotopic Mass 684.38735
InChI InChI=1S/C39H56O10/c1-10-22(4)33-26(8)17-31(40)38(49-33)19-29-18-28(48-38)15-14-24(6)32(47-36(41)21(2)3)23(5)12-11-13-27-20-45-35-34(44-9)25(7)16-30(37(42)46-29)39(27,35)43/h10-14,16,21,23,26,28-35,40,43H,15,17-20H2,1-9H3/b12-11-,22-10+,24-14-,27-13-/t23-,26-,28+,29-,30-,31+,32+,33+,34+,35+,38-,39+/m0/s1
InChIKey OSQLEUPDNRRMMI-UHRMOPDZSA-N
SMILES O=C1O[C@@H]2C[C@@]3(O[C@H](/C(=C/C)/C)[C@@H](C)C[C@H]3O)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-78629 (CHEBI:198919) is a milbemycin (CHEBI:50345)
IUPAC Name
[(1R,3'R,4S,5'S,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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
78436424 ChemSpider
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