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Showing NP-Card for Acetaldehyde oxime mixture of syn and anti (NP0002751)

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Record Information
Version2.0
Created at2020-11-23 19:39:30 UTC
Updated at2021-08-19 23:59:19 UTC
NP-MRD IDNP0002751
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcetaldehyde oxime mixture of syn and anti
Provided ByBMRBBMRB logo
DescriptionAcetaldehyde oxime, also known as (1E)-ethanal oxime, belongs to the class of organic compounds known as aldoximes. These are organic compounds with the general formula RC(H)=NOH (R = organyl). Acetaldehyde oxime mixture of syn and anti was first documented in 1999 (PMID: 10488245). Based on a literature review very few articles have been published on Acetaldehyde oxime.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002751 (Acetaldehyde oxime mixture of syn and anti)


     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.4596   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -0.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    0.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    1.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -1.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -0.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    1.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -0.5406    0.0000 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
  1  5  1  1
  1  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
M  END
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3D MOL for NP0002751 (Acetaldehyde oxime mixture of syn and anti)

NP0002751
     RDKit          3D

  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.3354    0.1099   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -0.1060    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -0.2504   -0.5275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -0.4428    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    1.0324    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    0.1917   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.7567    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -0.1416    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.3634    0.4849 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
M  END
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3D SDF for NP0002751 (Acetaldehyde oxime mixture of syn and anti)


     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.4596   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -0.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    0.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    1.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -1.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -0.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    1.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -0.5406    0.0000 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
  1  5  1  1
  1  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
M  END
> <DATABASE_ID>
NP0002751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=N\O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+

> <INCHI_KEY>
FZENGILVLUJGJX-NSCUHMNNSA-N

> <FORMULA>
C2H5NO

> <MOLECULAR_WEIGHT>
59.0672

> <EXACT_MASS>
59.037113787

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.937130074452533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-N-ethylidenehydroxylamine

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.3724821806666666

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.47413856395942

> <JCHEM_PKA_STRONGEST_BASIC>
3.2572588424764874

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
15.54

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
usaf AM-5

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0002751 (Acetaldehyde oxime mixture of syn and anti)

NP0002751
     RDKit          3D

  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.3354    0.1099   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -0.1060    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -0.2504   -0.5275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -0.4428    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    1.0324    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    0.1917   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.7567    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -0.1416    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.3634    0.4849 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
M  END
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PDB for NP0002751 (Acetaldehyde oxime mixture of syn and anti)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      31.908 -26.716   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      30.574 -27.486   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      27.907 -27.486   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.240 -26.716   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    4                                                            
CONECT    4    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for NP0002751 (Acetaldehyde oxime mixture of syn and anti)

COMPND    NP0002751
HETATM    1  C1  UNL     1      -1.335   0.110  -0.157  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.066  -0.106   0.273  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.054  -0.250  -0.528  1.00  0.00           N  
HETATM    4  O1  UNL     1       2.296  -0.443   0.028  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.691   1.032   0.358  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.437   0.192  -1.257  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.931  -0.757   0.213  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.251  -0.142   1.335  1.00  0.00           H  
HETATM    9  H5  UNL     1       2.728   0.363   0.485  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    9
END
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SMILES for NP0002751 (Acetaldehyde oxime mixture of syn and anti)

C\C=N\O
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INCHI for NP0002751 (Acetaldehyde oxime mixture of syn and anti)

InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+
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View in JSmol
Synonyms
ValueSource
(1E)-Ethanal oximeChEBI
(1E)-Acetaldehyde oximeHMDB
AcetaldoximeHMDB, MeSH
AldoximeHMDB, MeSH
Ethanal oximeHMDB
EthylidenehydroxylamineHMDB
HydroiminoethaneHMDB
Acetaldehyde oximeMeSH
Chemical FormulaC2H5NO
Average Mass59.0672 Da
Monoisotopic Mass59.03711 Da
IUPAC Name(E)-N-ethylidenehydroxylamine
Traditional Nameusaf AM-5
CAS Registry NumberNot Available
SMILES
C\C=N\O
InChI Identifier
InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+
InChI KeyFZENGILVLUJGJX-NSCUHMNNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aldoximes. These are organic compounds with the general formula RC(H)=NOH (R = organyl).
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOximes
Direct ParentAldoximes
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility177200 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.15ALOGPS
logP-0.37ChemAxon
logS-0.01ALOGPS
pKa (Strongest Acidic)11.47ChemAxon
pKa (Strongest Basic)3.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.54 m³·mol⁻¹ChemAxon
Polarizability5.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0003656
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023210
KNApSAcK IDNot Available
Chemspider ID4481813
KEGG Compound IDC02658
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6972
PubChem Compound5324279
PDB IDNot Available
ChEBI ID50718
Good Scents IDrw1132521
References
General References
  1. Skrinjaric-Spoljar M, Burger N, Lovric J: Inhibition of acetylcholinesterase by three new pyridinium compounds and their effect on phosphonylation of the enzyme. J Enzyme Inhib. 1999;14(5):331-41. doi: 10.3109/14756369909030327. [PubMed:10488245 ]