CHEBI:94169 - 2-[(4R,5S,6S,7R,9R,10R,16S)-6-[[(2S,3R,4R,5S,6R)-5-[[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyl-2-oxanyl]oxy]-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-10-[[(2R,5S,6R)-5-(dimethylamino)-6-methyl-2-oxanyl]oxy]-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-[(4R,5S,6S,7R,9R,10R,16S)-6-[[(2S,3R,4R,5S,6R)-5-[[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyl-2-oxanyl]oxy]-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-10-[[(2R,5S,6R)-5-(dimethylamino)-6-methyl-2-oxanyl]oxy]-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
ChEBI ID CHEBI:94169
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C43H74N2O14
Net Charge 0
Average Mass 843.054
Monoisotopic Mass 842.51401
InChI InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25+,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41-,42+,43-/m1/s1
InChIKey ACTOXUHEUCPTEW-SHNVRUCMSA-N
SMILES C[C@H]1CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)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)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C
ChEBI Ontology
Outgoing 2-[(4R,5S,6S,7R,9R,10R,16S)-6-[[(2S,3R,4R,5S,6R)-5-[[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyl-2-oxanyl]oxy]-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-10-[[(2R,5S,6R)-5-(dimethylamino)-6-methyl-2-oxanyl]oxy]-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CHEBI:94169) is a aminoglycoside (CHEBI:47779)
Manual Xref Database
LSM-4788 LINCS
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Last Modified
03 March 2016