Np mrd loader

Showing NP-Card for (E)-Raphanusanin (NP0335550)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 02:07:33 UTC
Updated at2024-09-11 02:07:33 UTC
NP-MRD IDNP0335550
Secondary Accession NumbersNone
Natural Product Identification
Common Name(E)-Raphanusanin
Description(E)-Raphanusanin belongs to the class of organic compounds known as thiolactams. These are cyclic thioamides, obtained by replacing the oxygen atom from a lactam ring with sulfur (E)-Raphanusanin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (E)-Raphanusanin has been detected, but not quantified in, brassicas. This could make (e)-raphanusanin a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335550 ((E)-Raphanusanin)


  Mrv0541 02241209282D          

  9  9  0  0  0  0            999 V2000
    0.3828    0.8420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.6444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.6874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  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  2  0  0  0  0
M  END
Download

3D MOL for NP0335550 ((E)-Raphanusanin)

Download
3D SDF for NP0335550 ((E)-Raphanusanin)

  Mrv0541 02241209282D          

  9  9  0  0  0  0            999 V2000
    0.3828    0.8420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.6444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.6874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  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  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS\C=C1\CCNC1=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NS2/c1-9-4-5-2-3-7-6(5)8/h4H,2-3H2,1H3,(H,7,8)/b5-4-

> <INCHI_KEY>
BVYUPEKENRMVJK-PLNGDYQASA-N

> <FORMULA>
C6H9NS2

> <MOLECULAR_WEIGHT>
159.272

> <EXACT_MASS>
159.017640673

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.81129279869666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.9949740643333337

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.110143390337191

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0000020048138536

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
47.4758

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335550 ((E)-Raphanusanin)
Download
PDB for NP0335550 ((E)-Raphanusanin)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       0.715   1.572   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       0.950   3.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.543   0.915   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.629  -0.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.959  -1.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.562  -3.021   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.047  -3.070   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.431  -1.532   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       1.959  -1.283   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    4    7    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

Download
3D PDB for NP0335550 ((E)-Raphanusanin)
Download
SMILES for NP0335550 ((E)-Raphanusanin)
CS\C=C1\CCNC1=S
Download
INCHI for NP0335550 ((E)-Raphanusanin)
InChI=1S/C6H9NS2/c1-9-4-5-2-3-7-6(5)8/h4H,2-3H2,1H3,(H,7,8)/b5-4-
Download
View in JSmol
Synonyms
ValueSource
(4Z)-4-[(Methylsulphanyl)methylidene]-3,4-dihydro-2H-pyrrole-5-thiolGenerator
Chemical FormulaC6H9NS2
Average Mass159.2720 Da
Monoisotopic Mass159.01764 Da
IUPAC Name(3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione
Traditional Name(3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione
CAS Registry NumberNot Available
SMILES
CS\C=C1\CCNC1=S
InChI Identifier
InChI=1S/C6H9NS2/c1-9-4-5-2-3-7-6(5)8/h4H,2-3H2,1H3,(H,7,8)/b5-4-
InChI KeyBVYUPEKENRMVJK-PLNGDYQASA-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 thiolactams. These are cyclic thioamides, obtained by replacing the oxygen atom from a lactam ring with sulfur.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassThiolactams  
Sub ClassNot Available
Direct ParentThiolactams  
Alternative Parents
Substituents
  • Thiolactam
    • 

  • Pyrrolidine
    • 

  • Thioenolether
    • 

  • Azacycle
    • 

  • Sulfenyl compound
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Thiocarbonyl group
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP0.84ALOGPS
logP0.99ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)12.11ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.48 m³·mol⁻¹ChemAxon
Polarizability16.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041083  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020960  
KNApSAcK IDNot Available
Chemspider ID8550149  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10374706  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available