CHEBI:206794 - Nabscebetain B

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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 Nabscebetain B
ChEBI ID CHEBI:206794
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H24N2O9
Net Charge 0
Average Mass 460.439
Monoisotopic Mass 460.14818
InChI InChI=1S/C22H24N2O9/c1-10-4-2-7-14(26)16(10)21(30)33-19-13(9-15(32-22(23)31)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
InChIKey SAMSFFYLHHWKPS-AVCZALEUSA-N
SMILES O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2=C(O)C=CC=C2C)[C@H](C1)NC(=O)C3=CC(O)=CC=C3)N
Metabolite of Species Details
Nocardia (NCBI:txid1817) See: PubMed
ChEBI Ontology
Outgoing Nabscebetain B (CHEBI:206794) has functional parent salicylic acid (CHEBI:16914)
Nabscebetain B (CHEBI:206794) is a benzoate ester (CHEBI:36054)
Nabscebetain B (CHEBI:206794) is a phenols (CHEBI:33853)
IUPAC Name
[(1R,2R,3R,4R,6S)-4-carbamoyloxy-2,3-dihydroxy-6-[(3-hydroxybenzoyl)amino]cyclohexyl] 2-hydroxy-6-methylbenzoate
Manual Xref Database
76790949 ChemSpider
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