EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:224035 - Desalicetin 2'-(4-aminosalicylate)

ChEBI IDCHEBI:224035
ChEBI NameDesalicetin 2'-(4-aminosalicylate)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H37N3O9S
Net Charge0
Average Mass543.639
Monoisotopic Mass543.22505
SMILESCO[C@H](C)[C@@H](NC(=O)[C@H]1CCCN1C)[C@@H]1O[C@H](SCCOC(=O)c2ccc(N)cc2O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H37N3O9S/c1-12(34-3)17(26-22(32)15-5-4-8-27(15)2)21-19(30)18(29)20(31)24(36-21)37-10-9-35-23(33)14-7-6-13(25)11-16(14)28/h6-7,11-12,15,17-21,24,28-31H,4-5,8-10,25H2,1-3H3,(H,26,32)/t12-,15-,17-,18+,19-,20+,21+,24-/m1/s1
InChIKeyPMNDUKRGXDVYTL-FJIQTLSMSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (4457524)
ChEBI Ontology
Outgoing Relation(s)
Desalicetin 2'-(4-aminosalicylate) (CHEBI:224035) is a S-glycosyl compound (CHEBI:35275)
IUPAC Name 
2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulanylethyl 4-amino-2-hydroxybenzoate
Manual XrefsDatabases
78443162ChemSpider