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Showing NP-Card for Erucin (NP0047732)

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Record Information
Version2.0
Created at2022-03-17 20:45:01 UTC
Updated at2022-03-17 20:45:01 UTC
NP-MRD IDNP0047732
Secondary Accession NumbersNone
Natural Product Identification
Common NameErucin
DescriptionErucin belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Erucin is an extremely weak basic (essentially neutral) compound (based on its pKa). Erucin is a cabbage and radish tasting compound. Outside of the human body, Erucin is found, on average, in the highest concentration within kohlrabis. Erucin has also been detected, but not quantified in, several different foods, such as brassicas, broccoli, cabbages, cauliflowers, and white cabbages. Erucin is found in Brassica napus, Brassica oleracea, Eruca vesicaria and Thulinella chrysantha. This could make erucin a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047732 (Erucin)


  Mrv0541 02241219112D          

  9  8  0  0  0  0            999 V2000
   -3.0202   -4.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -3.8304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -3.4179    0.0000 S   0  0  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
  1  8  2  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for NP0047732 (Erucin)

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3D SDF for NP0047732 (Erucin)

  Mrv0541 02241219112D          

  9  8  0  0  0  0            999 V2000
   -3.0202   -4.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -3.8304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -3.4179    0.0000 S   0  0  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
  1  8  2  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3

> <INCHI_KEY>
IHQDGXUYTSZGOG-UHFFFAOYSA-N

> <FORMULA>
C6H11NS2

> <MOLECULAR_WEIGHT>
161.288

> <EXACT_MASS>
161.033290737

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.636932192095646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isothiocyanato-4-(methylsulfanyl)butane

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.5952490580000003

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8969129032153123

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
47.81100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-4-(methylsulfanyl)butane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047732 (Erucin)
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PDB for NP0047732 (Erucin)
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  N   UNK     0      -5.638  -7.920   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.304  -7.150   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.970  -7.920   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.637  -7.150   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.303  -7.920   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.031  -7.150   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       2.365  -7.920   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.971  -7.150   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -8.305  -6.380   0.000  0.00  0.00           S+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0047732 (Erucin)
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SMILES for NP0047732 (Erucin)
CSCCCCN=C=S
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INCHI for NP0047732 (Erucin)
InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3
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View in JSmol
Synonyms
ValueSource
4-(Methylthio)butyl isothiocyanateHMDB
4-(Methylthio)butyl mustard oilHMDB
4-Methylthiobutyl isothiocyanateHMDB
1-Isothiocyanato-4-(methylsulphanyl)butaneGenerator
ErucinMeSH
Chemical FormulaC6H11NS2
Average Mass161.2880 Da
Monoisotopic Mass161.03329 Da
IUPAC Name1-isothiocyanato-4-(methylsulfanyl)butane
Traditional Name1-isothiocyanato-4-(methylsulfanyl)butane
CAS Registry Number4430-36-8
SMILES
CSCCCCN=C=S
InChI Identifier
InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3
InChI KeyIHQDGXUYTSZGOG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica napusLOTUS Database
Brassica oleraceaLOTUS Database
Brassica oleracea var. botrytisFooDB
    • L. Valettea X. Fernandez, S. Poulain, A.-M. Loiseau, L. Lizzani-Cuvelier, R. Levieil, L. Restier....
Brassica oleracea var. capitataFooDB
Brassica oleracea var. gongylodesFooDB
Eruca vesicariaLOTUS Database
Thulinella chrysanthaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassIsothiocyanates  
Sub ClassNot Available
Direct ParentIsothiocyanates  
Alternative Parents
Substituents
  • Isothiocyanate
    • 

  • Dialkylthioether
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen 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
logP3.01ALOGPS
logP2.6ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.81 m³·mol⁻¹ChemAxon
Polarizability18.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033764  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011906  
KNApSAcK IDNot Available
Chemspider ID70536  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78160  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available