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CHEBI:220587 - 2-acetamido-3-[[(1R,3R)-3-(carboxymethyl)-10-hydroxy-7-(methylamino)-1-(3-methylbutyl)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-8-yl]sulanyl]propanoic acid

ChEBI IDCHEBI:220587
ChEBI Name2-acetamido-3-[[(1R,3R)-3-(carboxymethyl)-10-hydroxy-7-(methylamino)-1-(3-methylbutyl)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-8-yl]sulanyl]propanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H32N2O9S
Net Charge0
Average Mass548.614
Monoisotopic Mass548.18285
SMILESCNC1=C(SCC(NC(C)=O)C(=O)O)C(=O)c2c(cc3c(c2O)[C@@H](CCC(C)C)O[C@@H](CC(=O)O)C3)C1=O
InChIInChI=1S/C26H32N2O9S/c1-11(2)5-6-17-19-13(7-14(37-17)9-18(30)31)8-15-20(23(19)33)24(34)25(21(27-4)22(15)32)38-10-16(26(35)36)28-12(3)29/h8,11,14,16-17,27,33H,5-7,9-10H2,1-4H3,(H,28,29)(H,30,31)(H,35,36)/t14-,16?,17-/m1/s1
InChIKeyOGFKCFDHVVBHKQ-NZIKIWFDSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - PubMed (10348040)
ChEBI Ontology
Outgoing Relation(s)
2-acetamido-3-[[(1R,3R)-3-(carboxymethyl)-10-hydroxy-7-(methylamino)-1-(3-methylbutyl)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-8-yl]sulanyl]propanoic acid (CHEBI:220587) is a quinone (CHEBI:36141)
IUPAC Name 
2-acetamido-3-[[(1R,3R)-3-(carboxymethyl)-10-hydroxy-7-(methylamino)-1-(3-methylbutyl)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-8-yl]sulanyl]propanoic acid
Manual XrefsDatabases
78440284ChemSpider