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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 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 ID CHEBI:94651
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C42H69NO15
Net Charge 0
Average Mass 827.997
Monoisotopic Mass 827.46672
InChI InChI=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
InChIKey UKNSBNVKSFTZOJ-XRUKWLHHSA-N
SMILES C[C@@H]1CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC(=O)CC(C)C)N(C)C)O)CC=O)C)O
ChEBI Ontology
Outgoing 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)
Manual Xref Database
LSM-5634 LINCS
View more database links
Last Modified
03 March 2016