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Showing metabocard for Erucin (HMDB0033764)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:31:32 UTC
Update Date2023-02-21 17:23:35 UTC
HMDB IDHMDB0033764
Secondary Accession Numbers
  • HMDB33764
Metabolite 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 a cabbage and radish tasting compound. Erucin is found, on average, in the highest concentration within kohlrabis (Brassica oleracea var. gongylodes). Erucin has also been detected, but not quantified in, several different foods, such as brassicas, broccolis (Brassica oleracea var. italica), cabbages (Brassica oleracea var. capitata), cauliflowers (Brassica oleracea var. botrytis), and white cabbages (Brassica oleracea L. var. capitata L. f. alba DC.). This could make erucin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Erucin.
Structure
Data?1677000215
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033764 (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
Download

3D MOL for HMDB0033764 (Erucin)

HMDB0033764
     RDKit          3D
Erucin
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.9172    2.2224    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.4484    0.3795 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -0.3536    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -1.0116    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.6330   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -1.3304   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -0.9808    0.8071 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    0.2330    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    1.7159    1.0945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    2.2163    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    1.7572   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885    3.2877   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -0.6581    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -0.7143   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -0.8727    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -2.1156    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    0.4548   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -1.0103   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732   -1.2259   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -2.4295   -0.3554 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  2  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
M  END
Download

3D SDF for HMDB0033764 (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>
HMDB0033764

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0033764 (Erucin)

HMDB0033764
     RDKit          3D
Erucin
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.9172    2.2224    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.4484    0.3795 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -0.3536    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -1.0116    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.6330   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -1.3304   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -0.9808    0.8071 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    0.2330    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    1.7159    1.0945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    2.2163    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    1.7572   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885    3.2877   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -0.6581    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -0.7143   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -0.8727    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -2.1156    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    0.4548   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -1.0103   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732   -1.2259   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -2.4295   -0.3554 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  2  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
M  END
Download

PDB for HMDB0033764 (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 HMDB0033764 (Erucin)

COMPND    HMDB0033764
HETATM    1  C1  UNL     1      -2.917   2.222   0.215  1.00  0.00           C  
HETATM    2  S1  UNL     1      -1.303   1.448   0.379  1.00  0.00           S  
HETATM    3  C2  UNL     1      -1.400  -0.354   0.380  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.063  -1.012   0.516  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.876  -0.633  -0.624  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.203  -1.330  -0.423  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.848  -0.981   0.807  1.00  0.00           N  
HETATM    8  C6  UNL     1       3.191   0.233   1.036  1.00  0.00           C  
HETATM    9  S2  UNL     1       3.806   1.716   1.094  1.00  0.00           S  
HETATM   10  H1  UNL     1      -3.485   2.216   1.185  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.492   1.757  -0.609  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.788   3.288  -0.055  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.010  -0.658   1.254  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.901  -0.714  -0.515  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.414  -0.873   1.499  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.239  -2.116   0.418  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.960   0.455  -0.708  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.467  -1.010  -1.586  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.873  -1.226  -1.280  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.959  -2.429  -0.355  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8    8
CONECT    8    9    9
END
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SMILES for HMDB0033764 (Erucin)

CSCCCCN=C=S
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INCHI for HMDB0033764 (Erucin)

InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(methylthio)Butyl isothiocyanateHMDB
4-(methylthio)Butyl mustard oilHMDB
4-Methylthiobutyl isothiocyanateHMDB
1-Isothiocyanato-4-(methylsulphanyl)butaneGenerator
ErucinMeSH
Chemical FormulaC6H11NS2
Average Molecular Weight161.288
Monoisotopic Molecular Weight161.033290737
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
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
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point250.00 to 251.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.672 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.06 g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.36631661259
DarkChem[M-H]-130.46431661259
DeepCCS[M+H]+136.81130932474
DeepCCS[M-H]-134.88430932474
DeepCCS[M-2H]-170.43830932474
DeepCCS[M+Na]+145.01130932474
AllCCS[M+H]+133.832859911
AllCCS[M+H-H2O]+130.032859911
AllCCS[M+NH4]+137.432859911
AllCCS[M+Na]+138.432859911
AllCCS[M-H]-142.132859911
AllCCS[M+Na-2H]-144.932859911
AllCCS[M+HCOO]-148.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ErucinCSCCCCN=C=S2032.4Standard polar33892256
ErucinCSCCCCN=C=S1389.2Standard non polar33892256
ErucinCSCCCCN=C=S1429.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Erucin GC-MS (Non-derivatized) - 70eV, Positivesplash10-06xy-9200000000-748b9b3ad0c90dbc0a0b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Erucin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erucin 10V, Positive-QTOFsplash10-03di-1900000000-4417d8e94b5ea39eeba42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erucin 20V, Positive-QTOFsplash10-114i-5900000000-2d02103809a4b17173812015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erucin 40V, Positive-QTOFsplash10-0a4i-9100000000-0746f89a10764232f5982015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erucin 10V, Negative-QTOFsplash10-03dj-6900000000-edb30b376805514381e52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erucin 20V, Negative-QTOFsplash10-0002-9200000000-7a7a94d2c767ba149fae2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erucin 40V, Negative-QTOFsplash10-052b-9000000000-d489186a1f2f03c51dba2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erucin 10V, Positive-QTOFsplash10-03di-2900000000-fa84dbd76317addfb62f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erucin 20V, Positive-QTOFsplash10-0ac0-9100000000-bb504864d0d764f3d3b02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erucin 40V, Positive-QTOFsplash10-00di-9000000000-37cff714db77729e65fc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erucin 10V, Negative-QTOFsplash10-03di-0900000000-8a54ea5d5c2805d5f5882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erucin 20V, Negative-QTOFsplash10-0002-9100000000-af45b941ffa83701fbb52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erucin 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011906
KNApSAcK IDC00007344
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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1551541
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .