CHEBI:222305 - UK-79465

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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-79465
ChEBI ID CHEBI:222305
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H64O12
Net Charge 0
Average Mass 784.984
Monoisotopic Mass 784.43978
InChI InChI=1S/C44H64O12/c1-12-24(5)35-29(10)37(54-40(46)23(3)4)38(45)43(56-35)21-32-20-31(55-43)18-17-27(8)34(53-41(47)25(6)13-2)26(7)15-14-16-30-22-51-39-36(50-11)28(9)19-33(42(48)52-32)44(30,39)49/h12,14-17,19,23,25-26,29,31-39,45,49H,13,18,20-22H2,1-11H3/b15-14-,24-12+,27-17-,30-16+/t25?,26-,29+,31+,32-,33-,34+,35+,36+,37-,38+,39+,43-,44+/m0/s1
InChIKey WYGWUWHGWCRPPI-UJSUABPCSA-N
SMILES O=C1O[C@@H]2C[C@@]3(O[C@H](/C(=C/C)/C)[C@@H](C)[C@@H]([C@H]3O)OC(=O)C(C)C)O[C@@H](C2)CC=C([C@H](OC(=O)C(CC)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-79465 (CHEBI:222305) is a milbemycin (CHEBI:50345)
IUPAC Name
[(1R,3'R,4S,4'S,5'R,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-4'-(2-methylpropanoyloxy)-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-methylbutanoate
Manual Xref Database
78438238 ChemSpider
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