NP-MRD: Showing NP-Card for S-sulfanylglutathione (NP0339943)

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Record Information

Version

2.0

Created at

2024-09-12 00:22:17 UTC

Updated at

2024-09-12 00:22:17 UTC

NP-MRD ID

NP0339943

Secondary Accession Numbers

None

Natural Product Identification

Common Name

S-sulfanylglutathione

Description

S-sulfanylglutathione 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. Based on a literature review very few articles have been published on S-sulfanylglutathione.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272302542D          

 21 20  0  0  0  0            999 V2000
    9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    2.3349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    1.5099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  3   9  -1  18   1  20  -1
M  RAD  1  18   2
M  END
> <DATABASE_ID>
NP0339943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[N+]C(CCC(=O)NC(CSS)C(=O)NCC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C10H15N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/q+1/p-2

> <INCHI_KEY>
PRJBNAOAEBCNEG-UHFFFAOYNA-L

> <FORMULA>
C10H13N3O6S2

> <MOLECULAR_WEIGHT>
335.35

> <EXACT_MASS>
335.025126079

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.616378095133186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-disulfanylethyl}carbamoyl)propyl]azaniumyl

> <JCHEM_LOGP>
-3.051701903875945

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6470345637147115

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5582149147564146

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9384565024495042

> <JCHEM_POLAR_SURFACE_AREA>
161.51999999999998

> <JCHEM_REFRACTIVITY>
95.0351

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-disulfanylethyl]carbamoyl}propyl)ammonio

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      16.885   5.128   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      18.218   4.358   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0      18.218   2.818   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.217   6.668   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.216   7.438   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      11.550   5.128   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.551   8.978   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      18.218   7.438   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      19.552   5.128   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      23.553   8.978   0.000  0.00  0.00           N+1
HETATM   19  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5   12                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol

Synonyms

Value	Source
S-Sulphanylglutathione	Generator

Chemical Formula

C₁₀H₁₃N₃O₆S₂

Average Mass

335.3500 Da

Monoisotopic Mass

335.02513 Da

IUPAC Name

[1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-disulfanylethyl}carbamoyl)propyl]azaniumyl

Traditional Name

(1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-disulfanylethyl]carbamoyl}propyl)ammonio

CAS Registry Number

Not Available

SMILES

[N+]C(CCC(=O)NC(CSS)C(=O)NCC([O-])=O)C([O-])=O

InChI Identifier

InChI=1/C10H15N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/q+1/p-2

InChI Key

PRJBNAOAEBCNEG-UHFFFAOYNA-L

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acyl-amine
Fatty acyl
Fatty amide
Fatty acid
Dicarboxylic acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid salt
Carboxylic acid
Sulfenyl compound
Organosulfur compound
Organic nitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.1	ChemAxon
pKa (Strongest Acidic)	2.56	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	161.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	95.04 m³·mol⁻¹	ChemAxon
Polarizability	30.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for S-sulfanylglutathione (NP0339943)

MOL for NP0339943 (S-sulfanylglutathione)

3D MOL for NP0339943 (S-sulfanylglutathione)

3D SDF for NP0339943 (S-sulfanylglutathione)

3D-SDF for NP0339943 (S-sulfanylglutathione)

PDB for NP0339943 (S-sulfanylglutathione)

3D PDB for NP0339943 (S-sulfanylglutathione)

SMILES for NP0339943 (S-sulfanylglutathione)

INCHI for NP0339943 (S-sulfanylglutathione)

Structure for NP0339943 (S-sulfanylglutathione)

3D Structure for NP0339943 (S-sulfanylglutathione)