CHEBI:200602 - 3-Propionyl-4""-isovaleryltylosin

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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 3-Propionyl-4""-isovaleryltylosin
ChEBI ID CHEBI:200602
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C54H89NO19
Net Charge 0
Average Mass 1056.294
Monoisotopic Mass 1055.60288
InChI InChI=1S/C54H89NO19/c1-16-38-36(27-66-53-50(65-15)49(64-14)45(61)32(8)68-53)23-29(5)18-19-37(57)30(6)24-35(20-21-56)47(31(7)39(25-42(60)70-38)71-40(58)17-2)74-52-46(62)44(55(12)13)48(33(9)69-52)73-43-26-54(11,63)51(34(10)67-43)72-41(59)22-28(3)4/h18-19,21,23,28,30-36,38-39,43-53,61-63H,16-17,20,22,24-27H2,1-15H3/b19-18-,29-23-/t30-,31+,32?,33?,34?,35+,36?,38+,39-,43?,44?,45?,46?,47-,48?,49?,50?,51?,52?,53?,54?/m1/s1
InChIKey KBVKHCXQICFJTD-FCRXBHPWSA-N
SMILES O=C1C=CC(=CC([C@@H](OC(=O)C[C@H]([C@@H]([C@H]([C@H](C[C@H]1C)CC=O)OC2OC(C(OC3OC(C(OC(=O)CC(C)C)C(C3)(O)C)C)C(C2O)N(C)C)C)C)OC(=O)CC)CC)COC4OC(C(O)C(C4OC)OC)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing 3-Propionyl-4""-isovaleryltylosin (CHEBI:200602) is a aminoglycoside (CHEBI:47779)
IUPAC Name
[6-[4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11Z,13Z,16S)-16-ethyl-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
Manual Xref Database
78445068 ChemSpider
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