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MetaCyc Compound: mycothione

Synonyms: 2-acetylamino-3-[2-acetylamino-2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexoxy)-tetrahydropyran-3-yl]carbamoyl]ethyl]disulfanyl-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexoxy)-tetrahydropyran-3-yl]-propanamide, MSSM, mycothiol disulfide

Chemical Formula: C34H58N4O24S2

Molecular Weight: 970.96 Daltons

Monoisotopic Molecular Weight: 970.2882401930001 Daltons

mycothione compound structure

SMILES: CC(=O)NC(C(NC2(C(OC1(C(O)C(O)C(O)C(O)C(O)1))OC(CO)C(O)C(O)2))=O)CSSCC(NC(=O)C)C(NC4(C(O)C(O)C(CO)OC(OC3(C(O)C(O)C(O)C(O)C(O)3))4))=O

InChI: InChI=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

InChIKey: InChIKey=YKSIHFDRGQQOCJ-WBIWFZFFSA-N

Unification Links: ChEBI:16086, ChemSpider:391500, KEGG:C11502, PubChem:443236

Standard Gibbs Free Energy of Formation (ΔfG in kcal/mol): -195.16504Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

arsenate detoxification III (mycothiol) , mycothiol oxidation :
2 mycothiol + NAD(P)+mycothione + NAD(P)H + H+

Reactions known to produce the compound:

arsenate detoxification III (mycothiol) :
a mycothiol-mycoredoxin mixed disulfide + mycothiol → a mycoredoxin + mycothione

mycothiol oxidation :
2 mycothiol + hydrogen peroxide → mycothione + 2 H2O


References

Latendresse13: Latendresse M. (2013). "Computing Gibbs Free Energy of Compounds and Reactions in MetaCyc."


Report Errors or Provide Feedback
Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
Page generated by Pathway Tools version 19.5 (software by SRI International) on Fri Feb 12, 2016, biocyc13.