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Showing NP-Card for 7-(methylsulfanyl)heptanenitrile oxide (NP0158422)

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Record Information
Version2.0
Created at2022-09-02 16:00:22 UTC
Updated at2022-09-02 16:00:22 UTC
NP-MRD IDNP0158422
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-(methylsulfanyl)heptanenitrile oxide
Description7-(Methylthio)heptanonitrile oxide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 7-(methylsulfanyl)heptanenitrile oxide is found in Arabidopsis thaliana. Based on a literature review very few articles have been published on 7-(methylthio)heptanonitrile oxide.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0158422 (7-(methylsulfanyl)heptanenitrile oxide)


  Mrv1652309022218002D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.9684    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 O   0  5  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
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3D MOL for NP0158422 (7-(methylsulfanyl)heptanenitrile oxide)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.8076    1.3879    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -0.2661    0.3668 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -0.7931   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    0.0327   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403   -0.4478   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -0.3567   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -0.8849   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -0.8507    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    0.5487    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    1.6492    0.9115 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.7352    2.9194    1.3235 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9138    1.3510    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7115    1.9052    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427    1.9998    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.8672   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -0.7132    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -0.1735   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    1.1026   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    0.1565   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -1.4966   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    0.7251   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.8859    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -1.9499   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -0.3492   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -1.2831   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -1.4601    1.0375 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  1  0
  9 10  3  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 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
  7 24  1  0
  8 25  1  0
  8 26  1  0
M  CHG  2  10   1  11  -1
M  END
Download

3D SDF for NP0158422 (7-(methylsulfanyl)heptanenitrile oxide)


  Mrv1652309022218002D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.9684    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 O   0  5  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <DATABASE_ID>
NP0158422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCCCCC#[N+][O-]

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-6,8H2,1H3

> <INCHI_KEY>
RFMWHKQIFOKKGC-UHFFFAOYSA-N

> <FORMULA>
C8H15NOS

> <MOLECULAR_WEIGHT>
173.27

> <EXACT_MASS>
173.087435281

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.536497254496947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(methylsulfanyl)heptanenitrile oxide

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
0.842711834790721

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.349081359560051

> <JCHEM_PKA_STRONGEST_BASIC>
-8.332311813328268

> <JCHEM_POLAR_SURFACE_AREA>
27.419999999999998

> <JCHEM_REFRACTIVITY>
48.70510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(methylsulfanyl)heptanenitrile oxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0158422 (7-(methylsulfanyl)heptanenitrile oxide)

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PDB for NP0158422 (7-(methylsulfanyl)heptanenitrile oxide)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       6.930   4.001   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      17.599   5.541   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0      18.933   6.311   0.000  0.00  0.00           O-1
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   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0158422 (7-(methylsulfanyl)heptanenitrile oxide)
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SMILES for NP0158422 (7-(methylsulfanyl)heptanenitrile oxide)
CSCCCCCCC#[N+][O-]
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INCHI for NP0158422 (7-(methylsulfanyl)heptanenitrile oxide)
InChI=1S/C8H15NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-6,8H2,1H3
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View in JSmol
Synonyms
ValueSource
6-(Methylsulfanyl)heptanonitrile oxideChEBI
6-(Methylthio)heptanenitrile oxideChEBI
7-Methylthioheptanonitrile oxideChEBI
6-(Methylsulphanyl)heptanonitrile oxideGenerator
Chemical FormulaC8H15NOS
Average Mass173.2700 Da
Monoisotopic Mass173.08744 Da
IUPAC Name7-(methylsulfanyl)heptanenitrile oxide
Traditional Name7-(methylsulfanyl)heptanenitrile oxide
CAS Registry NumberNot Available
SMILES
CSCCCCCCC#[N+][O-]
InChI Identifier
InChI=1S/C8H15NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-6,8H2,1H3
InChI KeyRFMWHKQIFOKKGC-UHFFFAOYSA-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 Origin
Species NameSourceReference
Arabidopsis thalianaLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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
logP3.55ALOGPS
logP0.84ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)2.35ChemAxon
pKa (Strongest Basic)-8.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.42 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity48.71 m³·mol⁻¹ChemAxon
Polarizability20.54 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 IDNot Available
Chemspider ID24785095  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46173364  
PDB IDNot Available
ChEBI ID136945  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]