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CHEBI:16086 - mycothione

ChEBI IDCHEBI:16086
ChEBI Namemycothione
Stars
DefinitionThe disulfide resulting from oxidative coupling of the thiol groups of two molecules of mycothiol.
Secondary ChEBI IDsCHEBI:7041, CHEBI:14627, CHEBI:59603
Last Modified1 June 2017
SubmitterR. Stephan
DownloadsMolfile
FormulaC34H58N4O24S2
Net Charge0
Average Mass970.976
Monoisotopic Mass970.28824
SMILESCC(=O)N[C@@H](CSSC[C@H](NC(C)=O)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)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/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,33+,34+/m0/s1
InChIKeyYKSIHFDRGQQOCJ-LHHMOHDTSA-N
ChEBI Ontology
Outgoing Relation(s)
mycothione (CHEBI:16086) has functional parent mycothiol (CHEBI:16768)
mycothione (CHEBI:16086) is a organic disulfide (CHEBI:35489)
IUPAC Name 
(2R,2'R)-3,3'-disulfanediylbis{2-(acetylamino)-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}tetrahydro-2H-pyran-3-yl]propanamide}
Synonyms  Source
MycothioneKEGG COMPOUND
MSSMChEBI
UniProt Name  Source
mycothioneUniProt
Manual XrefsDatabases
C11502KEGG COMPOUND
G11175KEGG GLYCAN
Registry NumbersSources
Beilstein:6953243Beilstein