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Showing NP-Card for Kitagine (NP0334007)

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Record Information
Version2.0
Created at2024-09-09 21:38:59 UTC
Updated at2024-09-09 21:38:59 UTC
NP-MRD IDNP0334007
Secondary Accession NumbersNone
Natural Product Identification
Common NameKitagine
DescriptionConstituent of Canavalia ensiformis (jack bean) seeds. Kitagine is found in pulses.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334007 (Kitagine)


  Mrv1533007131513532D          

 16 16  0  0  0  0            999 V2000
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
Download

3D MOL for NP0334007 (Kitagine)

Download
3D SDF for NP0334007 (Kitagine)

  Mrv1533007131513532D          

 16 16  0  0  0  0            999 V2000
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOP(=O)(OCC)SCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)16-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

> <INCHI_KEY>
XFMJUIKWKVJNDY-UHFFFAOYSA-N

> <FORMULA>
C11H17O3PS

> <MOLECULAR_WEIGHT>
260.29

> <EXACT_MASS>
260.063602579

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.040391860982158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl (benzylsulfanyl)phosphonate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.046811454666666

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.199715270314146

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
68.70750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kitazine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334007 (Kitagine)
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PDB for NP0334007 (Kitagine)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   4.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   4.826   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.540   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.540   6.160   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0       0.000   6.160   0.000  0.00  0.00           P+0
HETATM   16  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   13                                                       
CONECT    4    2   14                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   11                                                       
CONECT   10   11   16                                                       
CONECT   11    8    9   10                                                  
CONECT   12   15                                                            
CONECT   13    3   15                                                       
CONECT   14    4   15                                                       
CONECT   15   12   13   14   16                                             
CONECT   16   10   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0334007 (Kitagine)
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SMILES for NP0334007 (Kitagine)
CCOP(=O)(OCC)SCC1=CC=CC=C1
Download
INCHI for NP0334007 (Kitagine)
InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)16-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
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View in JSmol
Synonyms
ValueSource
KitazinMeSH
KitazineMeSH
Chemical FormulaC11H17O3PS
Average Mass260.2900 Da
Monoisotopic Mass260.06360 Da
IUPAC Namediethyl (benzylsulfanyl)phosphonate
Traditional Namekitazine
CAS Registry NumberNot Available
SMILES
CCOP(=O)(OCC)SCC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)16-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChI KeyXFMJUIKWKVJNDY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Sulfenyl compound
    • 

  • Organothiophosphorus compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP2.33ALOGPS
logP3.05ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-8.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity68.71 m³·mol⁻¹ChemAxon
Polarizability27.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017733  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25834  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available