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CHEBI:59630 - acetophenone-mycothiol conjugate

ChEBI IDCHEBI:59630
ChEBI Nameacetophenone-mycothiol conjugate
Stars
DefinitionThe S-conjugate of mycothiol and acetophenone.
Last Modified16 June 2010
SubmitterR. Stephan
DownloadsMolfile
FormulaC25H36N2O13S
Net Charge0
Average Mass604.631
Monoisotopic Mass604.19381
SMILESCC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H36N2O13S/c1-10(29)26-12(8-41-9-13(30)11-5-3-2-4-6-11)24(38)27-15-17(32)16(31)14(7-28)39-25(15)40-23-21(36)19(34)18(33)20(35)22(23)37/h2-6,12,14-23,25,28,31-37H,7-9H2,1H3,(H,26,29)(H,27,38)/t12-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,25+/m0/s1
InChIKeyDCKKWVXFNSLGPY-QSMJRBHPSA-N
ChEBI Ontology
Outgoing Relation(s)
acetophenone-mycothiol conjugate (CHEBI:59630) is a mycothiol S-conjugate (CHEBI:59633)
IUPAC Name 
1-O-(2-{[N-acetyl-S-(2-oxo-2-phenylethyl)-L-cysteinyl]amino}-2-deoxy-α-D-glucopyranosyl)-1D-myo-inositol
Synonym  Source
(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(2-oxo-2-phenylethyl)-L-cysteinyl]amino}-2-deoxy-α-D-glucopyranosideIUPAC
Citations