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Showing NP-Card for 5-Methylthiopentanaldoxime (NP0054951)

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Record Information
Version2.0
Created at2022-04-28 01:08:47 UTC
Updated at2022-04-28 01:08:47 UTC
NP-MRD IDNP0054951
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Methylthiopentanaldoxime
Description6-(Methylsulfanyl)hexanal oxime belongs to the class of organic compounds known as aldoximes. These are organic compounds with the general formula RC(H)=NOH (R = organyl). 5-Methylthiopentanaldoxime is found in Arabidopsis thaliana. Based on a literature review very few articles have been published on 6-(methylsulfanyl)hexanal oxime.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0054951 (5-Methylthiopentanaldoxime)


  Mrv1652304282203082D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   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
  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for NP0054951 (5-Methylthiopentanaldoxime)

     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
    4.7787   -0.8152    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -0.4294    0.8555 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    0.0647   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    0.4104    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    0.8021   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    1.1858   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    0.0293    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600    0.3401    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970   -0.6604    0.8680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -1.9563    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -1.8212   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218   -0.7533    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -0.1092   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -0.8087   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.9388   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    1.2290    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -0.5306    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    1.6419   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902   -0.0406   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    2.1311   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609    1.3403   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -0.3302    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.8157   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    1.3339    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214   -2.3767    0.1197 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  1  0
  8  9  2  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
M  END
Download

3D SDF for NP0054951 (5-Methylthiopentanaldoxime)


  Mrv1652304282203082D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   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
  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054951

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCCC\C=N/O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3/b8-6-

> <INCHI_KEY>
OKKDZUZMZMLOGY-VURMDHGXSA-N

> <FORMULA>
C7H15NOS

> <MOLECULAR_WEIGHT>
161.26

> <EXACT_MASS>
161.087435281

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.853411772817346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N-[6-(methylsulfanyl)hexylidene]hydroxylamine

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.863459650666667

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.215148631751397

> <JCHEM_PKA_STRONGEST_BASIC>
3.3375338883057304

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
46.5782

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-[6-(methylsulfanyl)hexylidene]hydroxylamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0054951 (5-Methylthiopentanaldoxime)

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PDB for NP0054951 (5-Methylthiopentanaldoxime)
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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.953   1.127   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0       3.286   0.357   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0054951 (5-Methylthiopentanaldoxime)
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SMILES for NP0054951 (5-Methylthiopentanaldoxime)
CSCCCCC\C=N/O
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INCHI for NP0054951 (5-Methylthiopentanaldoxime)
InChI=1S/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3/b8-6-
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View in JSmol
Synonyms
ValueSource
6-(Methylthio)hexanaldoximeChEBI
6-Methylsulfanylhexanal oximeChEBI
6-Methylsulphanylhexanal oximeGenerator
6-(Methylsulphanyl)hexanal oximeGenerator
Chemical FormulaC7H15NOS
Average Mass161.2600 Da
Monoisotopic Mass161.08744 Da
IUPAC Name(Z)-N-[6-(methylsulfanyl)hexylidene]hydroxylamine
Traditional Name(Z)-N-[6-(methylsulfanyl)hexylidene]hydroxylamine
CAS Registry NumberNot Available
SMILES
CSCCCCC\C=N/O
InChI Identifier
InChI=1S/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3/b8-6-
InChI KeyOKKDZUZMZMLOGY-VURMDHGXSA-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 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
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • 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
logP2.24ALOGPS
logP1.86ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)11.22ChemAxon
pKa (Strongest Basic)3.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.58 m³·mol⁻¹ChemAxon
Polarizability18.85 ųChemAxon
Number of Rings0ChemAxon
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 IDC00007400  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound90657213  
PDB IDNot Available
ChEBI ID50701  
Good Scents IDNot Available
References
General References