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CHEBI:94651 - 3-methylbutanoic acid [(2S,3S,4R,6S)-6-[[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-3-oxanyl]oxy]-3-hydroxy-2,4-dimethyl-4-oxanyl] ester

ChEBI IDCHEBI:94651
ChEBI Name3-methylbutanoic acid [(2S,3S,4R,6S)-6-[[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-3-oxanyl]oxy]-3-hydroxy-2,4-dimethyl-4-oxanyl] ester
Stars
Last Modified3 March 2016
DownloadsMolfile
FormulaC42H69NO15
Net Charge0
Average Mass828.006
Monoisotopic Mass827.46672
SMILESCO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIInChI=1S/C42H69NO15/c1-23(2)19-33(48)58-42(8)22-34(53-27(6)40(42)50)56-37-26(5)54-41(36(49)35(37)43(9)10)57-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-32(47)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
InChIKeyUKNSBNVKSFTZOJ-XRUKWLHHSA-N
ChEBI Ontology
Outgoing Relation(s)
3-methylbutanoic acid [(2S,3S,4R,6S)-6-[[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-3-oxanyl]oxy]-3-hydroxy-2,4-dimethyl-4-oxanyl] ester (CHEBI:94651) is a aminoglycoside (CHEBI:47779)
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