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CHEBI:201186 - 3-Acetyl-4""-isovaleryltylosin

ChEBI IDCHEBI:201186
ChEBI Name3-Acetyl-4""-isovaleryltylosin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H87NO19
Net Charge0
Average Mass1042.267
Monoisotopic Mass1041.58723
SMILESCC[C@@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/C1COC1OC(C)C(O)C(OC)C1OC
InChIInChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/b18-17-,28-22-/t29-,30+,31?,32?,33?,35+,36?,38+,39-,42?,43?,44?,45?,46-,47?,48?,49?,50?,51?,52?,53?/m1/s1
InChIKeyKCJJINQANFZSAM-LKKYCORKSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (528400)
ChEBI Ontology
Outgoing Relation(s)
3-Acetyl-4""-isovaleryltylosin (CHEBI:201186) is a aminoglycoside (CHEBI:47779)
IUPAC Name 
[6-[6-[[(4R,5S,6S,7R,9R,11Z,13Z,16S)-4-acetyloxy-16-ethyl-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
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