S-(hydroxymethyl)mycothiol (CHEBI:61586)

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CHEBI:61586 - S-(hydroxymethyl)mycothiol

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ChEBI ID	CHEBI:61586
ChEBI Name	S-(hydroxymethyl)mycothiol
Stars
ASCII Name	S-(hydroxymethyl)mycothiol
Definition	A 2-deoxy-α-D-glucoside, being mycothiol substituted on sulfur by a hydroxymethyl group.
Last Modified	8 July 2025
Submitter	Kristian Axelsen
Downloads	Molfile

Formula	C18H32N2O13S
Net Charge	0
Average Mass	516.522
Monoisotopic Mass	516.16251
SMILES	CC(=O)N[C@@H](CSCO)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
InChI	InChI=1S/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1
InChIKey	QHDGYCVBKYWETJ-QFVXKRNMSA-N

ChEBI Ontology

Outgoing Relation(s)
	S-(hydroxymethyl)mycothiol (CHEBI:61586) has functional parent mycothiol (CHEBI:16768)
	S-(hydroxymethyl)mycothiol (CHEBI:61586) is a 2-deoxy-α-D-glucoside (CHEBI:37449)

IUPAC Names
1-O-(2-{[N-acetyl-S-(hydroxymethyl)-L-cysteinyl]amino}-2-deoxy-α-D-glucopyranosyl)-1D-myo-inositol
(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(hydroxymethyl)-L-cysteinyl]amino}-2-deoxy-α-D-glucopyranoside

UniProt Name	Source
S-(hydroxymethyl)mycothiol	UniProt

Manual Xrefs	Databases
S-HYDROXYMETHYLMYCOTHIOL	MetaCyc
C18235	KEGG COMPOUND