Np mrd loader

Showing NP-Card for Phenylacetaldoxime (NP0054918)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-28 01:07:23 UTC
Updated at2022-04-28 01:07:23 UTC
NP-MRD IDNP0054918
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhenylacetaldoxime
Description(Z)-phenylacetaldehyde oxime, also known as (1Z)-phenylethanal oxime, belongs to the class of organic compounds known as benzene and substituted derivatives. Phenylacetaldoxime is found in Arabidopsis thaliana and Prunus avium . These are aromatic compounds containing one monocyclic ring system consisting of benzene (Z)-phenylacetaldehyde oxime is possibly neutral.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0054918 (Phenylacetaldoxime)


  Mrv1652309282006262D          

 10 10  0  0  0  0            999 V2000
   -0.0057   -0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    2.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
Download

3D MOL for NP0054918 (Phenylacetaldoxime)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.7639    0.5893   -0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -0.2413   -1.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -0.7061   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.3599    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -0.1184    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945    1.1523    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    1.3247   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    0.2588    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -1.0028    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062   -1.1703    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    1.5896   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -1.3656   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599   -1.1802    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    0.5859    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    1.9763   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    2.3192   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    0.3667    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078   -1.8691    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -2.1493    0.7129 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
Download

3D SDF for NP0054918 (Phenylacetaldoxime)


  Mrv1652309282006262D          

 10 10  0  0  0  0            999 V2000
   -0.0057   -0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    2.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O\N=C/CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7-

> <INCHI_KEY>
CXISHLWVCSLKOJ-CLFYSBASSA-N

> <FORMULA>
C8H9NO

> <MOLECULAR_WEIGHT>
135.166

> <EXACT_MASS>
135.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.230771840413524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-(2-phenylethylidene)hydroxylamine

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.4618576389999998

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.421852662519244

> <JCHEM_PKA_STRONGEST_BASIC>
2.973898465368917

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
40.2619

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Z-phenylacetaldoxime

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0054918 (Phenylacetaldoxime)

Download
PDB for NP0054918 (Phenylacetaldoxime)
HEADER    PROTEIN                                 28-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-SEP-20         0                                  
HETATM    1  C   UNK     0      -0.011  -0.798   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.332  -1.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.332  -1.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.011   0.727   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.332  -3.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.332  -3.110   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.311   1.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.011  -3.890   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.304   3.026   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -0.355   3.890   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    8                                                       
CONECT    7    4    9                                                       
CONECT    8    5    6                                                       
CONECT    9    7   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for NP0054918 (Phenylacetaldoxime)
Download
SMILES for NP0054918 (Phenylacetaldoxime)
O\N=C/CC1=CC=CC=C1
Download
INCHI for NP0054918 (Phenylacetaldoxime)
InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7-
Download
View in JSmol
Synonyms
ValueSource
(1Z)-Phenylacetaldehyde oximeChEBI
(1Z)-Phenylethanal oximeChEBI
(Z)-PhenylacetaldoximeChEBI
PhenylacetaldoximeChEBI
Z-PhenylacetaldoximeChEBI
Chemical FormulaC8H9NO
Average Mass135.1660 Da
Monoisotopic Mass135.06841 Da
IUPAC Name(Z)-N-(2-phenylethylidene)hydroxylamine
Traditional NameZ-phenylacetaldoxime
CAS Registry NumberNot Available
SMILES
O\N=C/CC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7-
InChI KeyCXISHLWVCSLKOJ-CLFYSBASSA-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
Prunus aviumPlant
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
    • 

  • Aldoxime
    • 

  • Oxime
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.61ALOGPS
logP1.46ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)10.42ChemAxon
pKa (Strongest Basic)2.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.26 m³·mol⁻¹ChemAxon
Polarizability14.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10218864  
KEGG Compound IDC16075  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5939523  
PDB IDNot Available
ChEBI ID50723  
Good Scents IDNot Available
References
General ReferencesNot Available