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Showing NP-Card for Heptanal oxime (NP0138962)

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Record Information
Version1.0
Created at2022-06-29 19:33:31 UTC
Updated at2022-06-29 19:33:31 UTC
NP-MRD IDNP0138962
Secondary Accession NumbersNone
Natural Product Identification
Common NameHeptanal oxime
DescriptionHeptanal oxime belongs to the class of organic compounds known as aldoximes. These are organic compounds with the general formula RC(H)=NOH (R = organyl). It was first documented in 2014 (PMID: 30100808). Based on a literature review very few articles have been published on Heptanal oxime (PMID: 30168819).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138962 (Heptanal oxime)


  Mrv1652306292221332D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    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
  3  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  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0138962 (Heptanal oxime)

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
    3.4170    0.8742   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    0.4165    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -0.8666   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -1.3629   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -0.3801   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -0.9337    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    0.0437   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630    1.1963    0.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    2.1527   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    1.0132    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.1257   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.8490   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    1.2196   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.3030    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -0.7210   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -1.6351   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -1.4975    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -2.3138   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -0.0653   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    0.5616    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -1.0188    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -1.9244   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379   -0.1416   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635    3.1055   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
M  END
Download

3D SDF for NP0138962 (Heptanal oxime)


  Mrv1652306292221332D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    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
  3  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  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=N\O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO/c1-2-3-4-5-6-7-8-9/h7,9H,2-6H2,1H3/b8-7+

> <INCHI_KEY>
BNYNJIKGRPHFAM-BQYQJAHWSA-N

> <FORMULA>
C7H15NO

> <MOLECULAR_WEIGHT>
129.203

> <EXACT_MASS>
129.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.924436684373578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-N-heptylidenehydroxylamine

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.1063283263333332

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.413990200203319

> <JCHEM_PKA_STRONGEST_BASIC>
3.558526316752278

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
38.5709

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanal, oxime

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0138962 (Heptanal oxime)

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PDB for NP0138962 (Heptanal oxime)
HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      12.622   2.667   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      13.956   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0138962 (Heptanal oxime)
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SMILES for NP0138962 (Heptanal oxime)
CCCCCC\C=N\O
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INCHI for NP0138962 (Heptanal oxime)
InChI=1S/C7H15NO/c1-2-3-4-5-6-7-8-9/h7,9H,2-6H2,1H3/b8-7+
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H15NO
Average Mass129.2030 Da
Monoisotopic Mass129.11536 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCCCCC\C=N\O
InChI Identifier
InChI=1S/C7H15NO/c1-2-3-4-5-6-7-8-9/h7,9H,2-6H2,1H3/b8-7+
InChI KeyBNYNJIKGRPHFAM-BQYQJAHWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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 Parents
Substituents
  • Aldoxime
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4510399  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5354166  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Oh J, Kang S, Lee CG, Han MS: A colorimetric chemosensor for heptanal with selectivity over formaldehyde and acetaldehyde through synergistic interaction of hydrophobic interactions and oxime formation. Analyst. 2018 Sep 24;143(19):4592-4599. doi: 10.1039/c8an01238e. [PubMed:30168819  ] 
  2. Wells JR, Ham JE: A new agent for derivatizing carbonyl species used to investigate limonene ozonolysis. Atmos Environ (1994). 2014 Dec;99:519-526. doi: 10.1016/j.atmosenv.2014.10.015. [PubMed:30100808  ]