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CHEBI:206787 - Nabscebetain A

ChEBI IDCHEBI:206787
ChEBI NameNabscebetain A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H24N2O9
Net Charge0
Average Mass460.439
Monoisotopic Mass460.14818
SMILESCc1cccc(O)c1C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NC(=O)c2cccc(O)c2)C[C@H]1OC(N)=O
InChIInChI=1S/C22H24N2O9/c1-10-4-2-7-14(26)16(10)21(30)33-19-15(32-22(23)31)9-13(17(27)18(19)28)24-20(29)11-5-3-6-12(25)8-11/h2-8,13,15,17-19,25-28H,9H2,1H3,(H2,23,31)(H,24,29)/t13-,15+,17+,18-,19-/m0/s1
InChIKeyMLKJMCWWJSQBCJ-GSIXPNJASA-N
Species of MetaboliteComponentSourceComments
Nocardia (ncbitaxon:1817) - PubMed (28112922)
ChEBI Ontology
Outgoing Relation(s)
Nabscebetain A (CHEBI:206787) has functional parent salicylic acid (CHEBI:16914)
Nabscebetain A (CHEBI:206787) is a benzoate ester (CHEBI:36054)
Nabscebetain A (CHEBI:206787) is a phenols (CHEBI:33853)
IUPAC Name 
[(1R,2S,3R,4S,6R)-6-carbamoyloxy-2,3-dihydroxy-4-[(3-hydroxybenzoyl)amino]cyclohexyl] 2-hydroxy-6-methylbenzoate
Manual XrefsDatabases
76784663ChemSpider