CHEBI:29705 - Valnemulin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Valnemulin
ChEBI ID CHEBI:29705
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C31H52N2O5S
Net Charge 0
Average Mass 564.822
Monoisotopic Mass 564.35969
InChI InChI=1S/C31H52N2O5S/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)/t19?,20-,22+,24?,25-,26-,29+,30-,31-/m0/s1
InChIKey LLYYNOVSVPBRGV-NFQTWZMKSA-N
SMILES CC(C)C(N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)C(C)CC3
ChEBI Ontology
Outgoing Valnemulin (CHEBI:29705) is a carbotricyclic compound (CHEBI:38032)
Valnemulin (CHEBI:29705) is a carboxylic ester (CHEBI:33308)
Valnemulin (CHEBI:29705) is a cyclic ketone (CHEBI:3992)
Synonym Source
Valnemulin KEGG COMPOUND
Manual Xrefs Databases
C12066 KEGG COMPOUND
D08665 KEGG DRUG
View more database links
Registry Number Type Source
101312-92-9 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014