S-(hydroxymethyl)glutathione (CHEBI:48926)

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CHEBI:48926 - S-(hydroxymethyl)glutathione

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ChEBI Name	S-(hydroxymethyl)glutathione

ChEBI ID	CHEBI:48926

ChEBI ASCII Name	S-(hydroxymethyl)glutathione

Definition	An S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a hydroxymethyl group.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:34963, CHEBI:40619

Supplier Information	ZINC000030724793

Download	Molfile XML SDF

more structures >>

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41 40 0 0 0 0 999 V2000

5.1892 1.0134 -1.3177 N 0 0 0 0 0 0 0 0 0 0 0 0

4.2747 2.1469 -1.5098 C 0 0 1 0 0 0 0 0 0 0 0 0

3.0263 1.9472 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0

2.3248 0.6512 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0

1.0949 0.4550 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0

0.8087 1.2694 0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0

0.3146 -0.6274 -0.3966 N 0 0 0 0 0 0 0 0 0 0 0 0

-0.8808 -0.8189 0.4281 C 0 0 1 0 0 0 0 0 0 0 0 0

-2.0798 -0.1556 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.7573 1.6184 -0.4470 S 0 0 0 0 0 0 0 0 0 0 0 0

-3.2994 2.1312 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.2611 3.5367 -1.5059 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.1472 -2.2927 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.4116 -3.1038 0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.2041 -2.7110 1.3158 N 0 0 0 0 0 0 0 0 0 0 0 0

-2.4635 -4.1432 1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.6936 -4.3401 2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.1249 -5.5807 2.6031 O 0 0 0 0 0 0 0 0 0 0 0 0

-4.2914 -3.3817 2.7513 O 0 0 0 0 0 0 0 0 0 0 0 0

4.9652 3.4242 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0

4.6423 4.5805 -1.7033 O 0 0 0 0 0 0 0 0 0 0 0 0

5.8108 3.4060 -0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0

5.0857 5.4000 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.0953 3.7675 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0

3.9854 2.2074 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0

0.5442 -1.2804 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.7216 -0.3682 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.7924 -2.0615 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.9132 -5.7063 3.1474 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.6227 -4.5939 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.6094 -4.6169 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0

5.4281 0.9963 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0

4.6554 0.1770 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0

3.3149 1.8874 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0

2.3486 2.7883 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0

2.0363 0.7113 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0

3.0025 -0.1900 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.2376 -0.6067 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.9687 -0.2983 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0

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1 2 1 0 0 0 0

1 32 1 0 0 0 0

1 33 1 0 0 0 0

2 3 1 0 0 0 0

2 20 1 0 0 0 0

2 25 1 0 0 0 0

3 4 1 0 0 0 0

3 34 1 0 0 0 0

3 35 1 0 0 0 0

4 5 1 0 0 0 0

4 36 1 0 0 0 0

4 37 1 0 0 0 0

5 6 2 0 0 0 0

5 7 1 0 0 0 0

7 8 1 0 0 0 0

7 26 1 0 0 0 0

8 9 1 0 0 0 0

8 13 1 0 0 0 0

8 27 1 0 0 0 0

9 10 1 0 0 0 0

9 38 1 0 0 0 0

9 39 1 0 0 0 0

10 11 1 0 0 0 0

11 12 1 0 0 0 0

11 40 1 0 0 0 0

11 41 1 0 0 0 0

12 24 1 0 0 0 0

13 14 2 0 0 0 0

13 15 1 0 0 0 0

15 16 1 0 0 0 0

15 28 1 0 0 0 0

16 17 1 0 0 0 0

16 30 1 0 0 0 0

16 31 1 0 0 0 0

17 18 1 0 0 0 0

17 19 2 0 0 0 0

18 29 1 0 0 0 0

20 21 1 0 0 0 0

20 22 2 0 0 0 0

21 23 1 0 0 0 0

M END): 22 ms

reading 41 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

41 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Formula

C11H19N3O7S

Net Charge

Average Mass

337.35058

Monoisotopic Mass

337.09437

InChI

InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

InChIKey

PIUSLWSYOYFRFR-BQBZGAKWSA-N

SMILES

N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 See: PubMed
Escherichia coli (NCBI:txid562)	See: PubMed

Roles Classification
Biological Role(s):	Escherichia coli metabolite Any bacterial metabolite produced during a metabolic reaction in Escherichia coli. mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	S-(hydroxymethyl)glutathione (CHEBI:48926) has role Escherichia coli metabolite (CHEBI:76971) S-(hydroxymethyl)glutathione (CHEBI:48926) has role mouse metabolite (CHEBI:75771) S-(hydroxymethyl)glutathione (CHEBI:48926) is a S-substituted glutathione (CHEBI:17021) S-(hydroxymethyl)glutathione (CHEBI:48926) is conjugate acid of S-(hydroxymethyl)glutathione(1−) (CHEBI:58758)

Incoming	S-(hydroxymethyl)glutathione(1−) (CHEBI:58758) is conjugate base of S-(hydroxymethyl)glutathione (CHEBI:48926)

IUPAC Name

L-γ-glutamyl-S-(hydroxymethyl)-L-cysteinylglycine

Synonyms	Sources
S-(Hydroxymethyl)glutathione	KEGG COMPOUND
S-hydroxymethylglutathione	ChemIDplus

Manual Xrefs	Databases
AHE	PDBeChem
C14180	KEGG COMPOUND
View more database links

Registry Numbers	Types	Sources
32260-87-0	CAS Registry Number	KEGG COMPOUND
32260-87-0	CAS Registry Number	ChemIDplus

Last Modified

20 July 2018

CHEBI:48926 - S-(hydroxymethyl)glutathione

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