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Showing NP-Card for (2z)-3-methanesulfinyl-n-methylprop-2-enimidic acid (NP0161023)

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Record Information
Version2.0
Created at2022-09-02 19:06:33 UTC
Updated at2022-09-02 19:06:33 UTC
NP-MRD IDNP0161023
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2z)-3-methanesulfinyl-n-methylprop-2-enimidic acid
DescriptionGlycothiomin B belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof. (2z)-3-methanesulfinyl-n-methylprop-2-enimidic acid is found in Glycosmis citrifolia. Based on a literature review very few articles have been published on Glycothiomin B.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0161023 ((2z)-3-methanesulfinyl-n-methylprop-2-enimidic acid)


  Mrv1652309022221062D          

  9  8  0  0  0  0            999 V2000
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
Download

3D MOL for NP0161023 ((2z)-3-methanesulfinyl-n-methylprop-2-enimidic acid)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.0723    1.2967    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    0.3337   -0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -0.9225    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -1.4568    0.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -1.7770   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -1.3157   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    0.3773   -1.0650 S   0  0  0  0  0  3  0  0  0  0  0  0
    2.2518    1.0470    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    0.6589   -2.4556 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9812    2.1131   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    1.7728    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881    0.8401    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -1.5853    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -2.8464   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -2.0385   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    1.2693    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    0.2857    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    1.9477   -0.0444 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  CHG  2   7   1   9  -1
M  END
Download

3D SDF for NP0161023 ((2z)-3-methanesulfinyl-n-methylprop-2-enimidic acid)


  Mrv1652309022221062D          

  9  8  0  0  0  0            999 V2000
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
NP0161023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN=C(O)\C=C/[S+](C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2S/c1-6-5(7)3-4-9(2)8/h3-4H,1-2H3,(H,6,7)/b4-3-

> <INCHI_KEY>
KDUDZRNHMJZXLL-ARJAWSKDSA-N

> <FORMULA>
C5H9NO2S

> <MOLECULAR_WEIGHT>
147.19

> <EXACT_MASS>
147.035399708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.245749062948017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-methanesulfinyl-N-methylprop-2-enimidic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-2.0620964968831195

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.277371706651946

> <JCHEM_PKA_STRONGEST_BASIC>
6.4941313883763305

> <JCHEM_POLAR_SURFACE_AREA>
49.660000000000004

> <JCHEM_REFRACTIVITY>
38.9838

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-methanesulfinyl-N-methylprop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0161023 ((2z)-3-methanesulfinyl-n-methylprop-2-enimidic acid)

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PDB for NP0161023 ((2z)-3-methanesulfinyl-n-methylprop-2-enimidic acid)
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       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.540  -2.667   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -0.770  -1.334   0.000  0.00  0.00           S+1
HETATM    8  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0161023 ((2z)-3-methanesulfinyl-n-methylprop-2-enimidic acid)
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SMILES for NP0161023 ((2z)-3-methanesulfinyl-n-methylprop-2-enimidic acid)
CN=C(O)\C=C/[S+](C)[O-]
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INCHI for NP0161023 ((2z)-3-methanesulfinyl-n-methylprop-2-enimidic acid)
InChI=1S/C5H9NO2S/c1-6-5(7)3-4-9(2)8/h3-4H,1-2H3,(H,6,7)/b4-3-
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H9NO2S
Average Mass147.1900 Da
Monoisotopic Mass147.03540 Da
IUPAC Name(2Z)-3-methanesulfinyl-N-methylprop-2-enimidic acid
Traditional Name(2Z)-3-methanesulfinyl-N-methylprop-2-enimidic acid
CAS Registry NumberNot Available
SMILES
CN=C(O)\C=C/[S+](C)[O-]
InChI Identifier
InChI=1S/C5H9NO2S/c1-6-5(7)3-4-9(2)8/h3-4H,1-2H3,(H,6,7)/b4-3-
InChI KeyKDUDZRNHMJZXLL-ARJAWSKDSA-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
Glycosmis citrifoliaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAcrylic acids and derivatives  
Direct ParentAcrylic acids and derivatives  
Alternative Parents
Substituents
  • Acrylic acid or derivatives
    • 

  • Sulfoxide
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Sulfinyl compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • 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
logP-0.82ALOGPS
logP-2.1ChemAxon
logS-0.68ALOGPS
pKa (Strongest Acidic)4.28ChemAxon
pKa (Strongest Basic)6.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.66 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.98 m³·mol⁻¹ChemAxon
Polarizability14.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID32989517  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound55299128  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]