CHEBI:181016 - Tiamulin fumarate

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ChEBI Name Tiamulin fumarate
ChEBI ID CHEBI:181016
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
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Formula C28H47NO4S.C4H4O4
Net Charge 0
Average Mass 609.820
Monoisotopic Mass 609.33354
InChI InChI=1S/C28H47NO4S.C4H4O4/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28;5-3(6)1-2-4(7)8/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t19?,20-,22+,24-,25-,26+,27-,28-;/m0./s1
InChIKey YXQXDXAHCSEVSD-IHAONTCTSA-N
SMILES S(CC(O[C@H]1[C@]2([C@]3([C@@]([C@H]([C@H](O)[C@](C1)(C)C=C)C)(CCC2C)CCC3=O)[H])C)=O)CCN(CC)CC.OC(=O)/C=C/C(O)=O
ChEBI Ontology
Outgoing Tiamulin fumarate (CHEBI:181016) is a carbotricyclic compound (CHEBI:38032)
Tiamulin fumarate (CHEBI:181016) is a carboxylic ester (CHEBI:33308)
Tiamulin fumarate (CHEBI:181016) is a cyclic ketone (CHEBI:3992)
IUPAC Names
(E)-but-2-enedioic acid;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulanyl]acetate
(E)-but-2-enedioic acid;[(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulanyl]acetate
Manual Xrefs Databases
27524460 ChemSpider
32077042 ChemSpider
D06128 KEGG DRUG
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Registry Number Type Source
55297-96-6 CAS Registry Number ChemIDplus