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Showing NP-Card for Phenylacetothiohydroximate (NP0055079)

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Record Information
Version2.0
Created at2022-04-28 01:13:40 UTC
Updated at2022-04-28 01:13:40 UTC
NP-MRD IDNP0055079
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhenylacetothiohydroximate
DescriptionPhenylthioacetohydroximic acid, also known as (Z)-2-phenyl-1-thioacetohydroximate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Phenylthioacetohydroximic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Phenylacetothiohydroximate is found in Arabidopsis thaliana. Based on a literature review very few articles have been published on phenylthioacetohydroximic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0055079 (Phenylacetothiohydroximate)


  Mrv1652304282203132D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
Download

3D MOL for NP0055079 (Phenylacetothiohydroximate)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.1455   -0.7562   -1.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    0.5427   -0.9646 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    0.8233   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    2.5356    0.2708 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.2942    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -0.2904    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -0.9797   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901   -0.9708   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -0.2929   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    0.3961    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    0.3937    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -1.3008   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    3.1367    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -1.2396    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -0.1890    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -1.5298   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -1.5307   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316   -0.3143   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    0.9125    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    0.9477    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
M  END
Download

3D SDF for NP0055079 (Phenylacetothiohydroximate)


  Mrv1652304282203132D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0055079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O\N=C(\S)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)

> <INCHI_KEY>
IHTJGIKQNHDTSX-UHFFFAOYSA-N

> <FORMULA>
C8H9NOS

> <MOLECULAR_WEIGHT>
167.23

> <EXACT_MASS>
167.040485088

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.183582000230857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N-hydroxy-2-phenylethanimidothioic acid

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.1339882443333336

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.390653656067467

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.93715667660731

> <JCHEM_PKA_STRONGEST_BASIC>
1.7625702266337728

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
47.60110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N-hydroxy-2-phenylethanimidothioic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0055079 (Phenylacetothiohydroximate)

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PDB for NP0055079 (Phenylacetothiohydroximate)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       0.000   6.160   0.000  0.00  0.00           S+0
CONECT    1    2    4   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    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    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0055079 (Phenylacetothiohydroximate)
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SMILES for NP0055079 (Phenylacetothiohydroximate)
O\N=C(\S)CC1=CC=CC=C1
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INCHI for NP0055079 (Phenylacetothiohydroximate)
InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)
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Synonyms
ValueSource
PhenylthioacetohydroximateChEBI
(Z)-2-Phenyl-1-thioacetohydroximateKegg
(Z)-2-Phenyl-1-thioacetohydroximic acidGenerator
Chemical FormulaC8H9NOS
Average Mass167.2300 Da
Monoisotopic Mass167.04049 Da
IUPAC Name(E)-N-hydroxy-2-phenylethanimidothioic acid
Traditional Name(E)-N-hydroxy-2-phenylethanimidothioic acid
CAS Registry NumberNot Available
SMILES
O\N=C(\S)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)
InChI KeyIHTJGIKQNHDTSX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arabidopsis thalianaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Thioamide
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Thiocarbonyl group
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP2.15ALOGPS
logP2.13ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)5.94ChemAxon
pKa (Strongest Basic)1.76ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.6 m³·mol⁻¹ChemAxon
Polarizability17.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00007672  
Chemspider ID2543884  
KEGG Compound IDC03719  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440094  
PDB IDNot Available
ChEBI ID17520  
Good Scents IDNot Available
References
General References