CHEBI:201417 - Valnemulin hydrochloride

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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 Valnemulin hydrochloride
ChEBI ID CHEBI:201417
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C31H52N2O5S.ClH
Net Charge 0
Average Mass 601.280
Monoisotopic Mass 600.33637
InChI InChI=1S/C31H52N2O5S.ClH/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31;/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37);1H
InChIKey MFBPRQKHDIVLOJ-UHFFFAOYSA-N
SMILES Cl.S(C(CNC(=O)C(N)C(C)C)(C)C)CC(=O)OC1C2(C(CCC3(C2C(=O)CC3)C(C)C(C(C1)(C=C)C)O)C)C
ChEBI Ontology
Outgoing Valnemulin hydrochloride (CHEBI:201417) is a carbotricyclic compound (CHEBI:38032)
Valnemulin hydrochloride (CHEBI:201417) is a carboxylic ester (CHEBI:33308)
Valnemulin hydrochloride (CHEBI:201417) is a cyclic ketone (CHEBI:3992)
IUPAC Name
[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulanylacetate;hydrochloride
Manual Xrefs Databases
29272183 ChemSpider
C72350 KEGG COMPOUND
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