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Showing NP-Card for phenylacetohydroximoyl-glutathione (NP0339934)

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Record Information
Version2.0
Created at2024-09-12 00:18:43 UTC
Updated at2024-09-12 00:18:43 UTC
NP-MRD IDNP0339934
Secondary Accession NumbersNone
Natural Product Identification
Common Namephenylacetohydroximoyl-glutathione
Description Based on a literature review very few articles have been published on phenylacetohydroximoyl-glutathione.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339934 (phenylacetohydroximoyl-glutathione)


  Mrv2104 05272302502D          

 30 30  0  0  0  0            999 V2000
    7.7974  -11.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075  -11.1668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776  -11.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877  -12.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578  -12.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679  -13.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379  -13.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979  -14.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877  -14.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177  -13.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375  -12.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274  -12.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274  -10.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172  -10.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -9.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -9.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -8.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -7.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -6.8014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0168   -8.8282    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
    6.9873   -8.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -9.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -9.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -8.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -8.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -7.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -6.8014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  4  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 15 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  CHG  3  21  -1  22   1  30  -1
M  RAD  1  22   2
M  END
Download

3D MOL for NP0339934 (phenylacetohydroximoyl-glutathione)

Download
3D SDF for NP0339934 (phenylacetohydroximoyl-glutathione)

  Mrv2104 05272302502D          

 30 30  0  0  0  0            999 V2000
    7.7974  -11.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075  -11.1668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776  -11.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877  -12.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578  -12.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679  -13.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379  -13.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979  -14.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877  -14.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177  -13.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375  -12.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274  -12.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274  -10.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172  -10.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -9.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -9.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -8.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -7.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -6.8014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0168   -8.8282    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
    6.9873   -8.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -9.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -9.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -8.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -8.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -7.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -6.8014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  4  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 15 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  CHG  3  21  -1  22   1  30  -1
M  RAD  1  22   2
M  END
> <DATABASE_ID>
NP0339934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[N+]C(CCC(=O)NC(CSC(CC1=CC=CC=C1)=NO)C(=O)NCC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C18H22N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/q+1/p-2

> <INCHI_KEY>
BECWZJBDSRKPJZ-UHFFFAOYNA-L

> <FORMULA>
C18H20N4O7S

> <MOLECULAR_WEIGHT>
436.44

> <EXACT_MASS>
436.105818754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.4217245206078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-{[1-(hydroxyimino)-2-phenylethyl]sulfanyl}ethyl}carbamoyl)propyl]azaniumyl

> <JCHEM_LOGP>
-1.8660290744877066

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5342176466177846

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5790362618873015

> <JCHEM_PKA_STRONGEST_BASIC>
1.0751106496008254

> <JCHEM_POLAR_SURFACE_AREA>
194.10999999999999

> <JCHEM_REFRACTIVITY>
127.27839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-{[1-(hydroxyimino)-2-phenylethyl]sulfanyl}ethyl]carbamoyl}propyl)ammonio

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339934 (phenylacetohydroximoyl-glutathione)
Download
PDB for NP0339934 (phenylacetohydroximoyl-glutathione)
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      14.555 -20.554   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      16.067 -20.845   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      16.571 -22.300   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.084 -22.591   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.588 -24.046   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.100 -24.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.604 -25.792   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.596 -26.956   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.084 -26.665   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.580 -25.210   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      15.563 -23.464   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      14.051 -23.173   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.051 -19.099   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      12.539 -18.808   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      12.035 -17.352   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.522 -17.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.018 -15.606   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.506 -15.315   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.490 -13.569   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.010 -12.696   0.000  0.00  0.00           O-1
HETATM   22  N   UNK     0       7.498 -16.479   0.000  0.00  0.00           N+1
HETATM   23  O   UNK     0      13.043 -16.188   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.059 -17.934   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.571 -18.225   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      14.555 -16.479   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      15.563 -15.315   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.059 -13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.547 -13.569   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      16.067 -12.696   0.000  0.00  0.00           O-1
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    3   12                                                       
CONECT   12   11                                                            
CONECT   13    1   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18                                                            
CONECT   23   15                                                            
CONECT   24   13   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

Download
3D PDB for NP0339934 (phenylacetohydroximoyl-glutathione)
Download
SMILES for NP0339934 (phenylacetohydroximoyl-glutathione)
[N+]C(CCC(=O)NC(CSC(CC1=CC=CC=C1)=NO)C(=O)NCC([O-])=O)C([O-])=O
Download
INCHI for NP0339934 (phenylacetohydroximoyl-glutathione)
InChI=1/C18H22N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/q+1/p-2
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H20N4O7S
Average Mass436.4400 Da
Monoisotopic Mass436.10582 Da
IUPAC Name[1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-{[1-(hydroxyimino)-2-phenylethyl]sulfanyl}ethyl}carbamoyl)propyl]azaniumyl
Traditional Name(1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-{[1-(hydroxyimino)-2-phenylethyl]sulfanyl}ethyl]carbamoyl}propyl)ammonio
CAS Registry NumberNot Available
SMILES
[N+]C(CCC(=O)NC(CSC(CC1=CC=CC=C1)=NO)C(=O)NCC([O-])=O)C([O-])=O
InChI Identifier
InChI=1/C18H22N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/q+1/p-2
InChI KeyBECWZJBDSRKPJZ-UHFFFAOYNA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.9ChemAxon
pKa (Strongest Acidic)2.58ChemAxon
pKa (Strongest Basic)1.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area194.11 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity127.28 m³·mol⁻¹ChemAxon
Polarizability41.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available