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Showing Compound S-(Hydroxymethyl)glutathione (FDB023393)

Record Information
Version1.0
Creation date2011-09-21 00:29:16 UTC
Update date2020-09-17 15:39:19 UTC
Primary IDFDB023393
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameS-(Hydroxymethyl)glutathione
DescriptionS-(Hydroxymethyl)glutathione, also known as sergsh, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. S-(Hydroxymethyl)glutathione is a very strong basic compound (based on its pKa). An S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a hydroxymethyl group. S-(Hydroxymethyl)glutathione exists in all living species, ranging from bacteria to humans.
CAS Number32260-87-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-amino-4-[1-CARBOXYMETHYL-carbamoyl)-2-hydroxymethylsulfanyl-ethylcarbamoyl]-butyrateGenerator
2-amino-4-[1-CARBOXYMETHYL-carbamoyl)-2-hydroxymethylsulfanyl-ethylcarbamoyl]-butyrIC ACIDChEBI
2-amino-4-[1-CARBOXYMETHYL-carbamoyl)-2-hydroxymethylsulphanyl-ethylcarbamoyl]-butyrateGenerator
2-amino-4-[1-CARBOXYMETHYL-carbamoyl)-2-hydroxymethylsulphanyl-ethylcarbamoyl]-butyric acidGenerator
S-Hydroxymethyl-glutathionehmdb
S-HydroxymethylglutathioneChEBI
Predicted PropertiesNot Available
Chemical FormulaC11H19N3O7S
IUPAC name
InChI IdentifierInChI=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
InChI KeyPIUSLWSYOYFRFR-BQBZGAKWSA-N
Isomeric SMILESN[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O
Average Molecular Weight337.349
Monoisotopic Molecular Weight337.094370667
Classification
ClassificationNot classified
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSS-(Hydroxymethyl)glutathione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01po-6291000000-700a78b68cd3c72dace0Spectrum
Predicted GC-MSS-(Hydroxymethyl)glutathione, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ukl-9410370000-758e7d3d20ef5e803fa9Spectrum
Predicted GC-MSS-(Hydroxymethyl)glutathione, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00du-0195000000-0fb852c5aa71ebfacbc32015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0570-4690000000-74c4fbcadf9e75cea5e62015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4920000000-a75d217a2989134725ab2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-5089000000-0963b985ed393a77403b2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05di-5393000000-80626db3d68b3e84d33f2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fu-9200000000-c770bc62700bd5b4872c2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0029000000-9285be543171793a7f612021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6u-1941000000-3b0ed9e0505deb83df542021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9400000000-cdcded7632edf6274abf2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05g0-0193000000-b9ae6fff6991f7a74ac12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-9440000000-4e976999daadff083f1c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-9400000000-49e525bdebda32941d942021-09-24View Spectrum
NMRNot Available
ChemSpider ID394301
ChEMBL IDNot Available
KEGG Compound IDC14180
Pubchem Compound ID447123
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB04662
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDAHE
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference