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Showing metabocard for Methyl isothiocyanate (HMDB0034106)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:54:03 UTC
Update Date2023-02-21 17:23:53 UTC
HMDB IDHMDB0034106
Secondary Accession Numbers
  • HMDB34106
Metabolite Identification
Common NameMethyl isothiocyanate
DescriptionMethyl isothiocyanate, also known as methyl mustard or trapex, 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. Methyl isothiocyanate is a horseradish, mustard, and pungent tasting compound. Methyl isothiocyanate has been detected, but not quantified, in cabbages and horseradish. This could make methyl isothiocyanate a potential biomarker for the consumption of these foods. Methyl isothiocyanate is a potentially toxic compound.
Structure
Data?1677000232
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034106 (Methyl isothiocyanate)


  Mrv1652305271900212D          

  4  3  0  0  0  0            999 V2000
    5.5445   -3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590   -3.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.4380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  2  0  0  0  0
M  END
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3D MOL for HMDB0034106 (Methyl isothiocyanate)

HMDB0034106
     RDKit          3D
Methyl isothiocyanate
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.8860    0.0526    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -0.7744   -0.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -0.4216    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    0.3719   -0.0041 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    0.1792    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    1.0500   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -0.4577   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
M  END
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3D SDF for HMDB0034106 (Methyl isothiocyanate)


  Mrv1652305271900212D          

  4  3  0  0  0  0            999 V2000
    5.5445   -3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590   -3.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.4380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034106

> <DATABASE_NAME>
hmdb

> <SMILES>
CN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C2H3NS/c1-3-2-4/h1H3

> <INCHI_KEY>
LGDSHSYDSCRFAB-UHFFFAOYSA-N

> <FORMULA>
C2H3NS

> <MOLECULAR_WEIGHT>
73.117

> <EXACT_MASS>
72.998619791

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
7.197755976971225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isothiocyanatomethane

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.0696500539999998

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0257852017263382

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
21.329099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl isothiocyanate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034106 (Methyl isothiocyanate)

HMDB0034106
     RDKit          3D
Methyl isothiocyanate
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.8860    0.0526    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -0.7744   -0.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -0.4216    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    0.3719   -0.0041 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    0.1792    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    1.0500   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -0.4577   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
M  END
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PDB for HMDB0034106 (Methyl isothiocyanate)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      10.350  -6.534   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      11.683  -5.764   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      11.683  -4.224   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      11.683  -2.684   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0034106 (Methyl isothiocyanate)

COMPND    HMDB0034106
HETATM    1  C1  UNL     1      -0.886   0.053   0.013  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.277  -0.774  -0.153  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.460  -0.422   0.071  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.874   0.372  -0.004  1.00  0.00           S  
HETATM    5  H1  UNL     1      -1.211   0.179   1.048  1.00  0.00           H  
HETATM    6  H2  UNL     1      -0.791   1.050  -0.439  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.724  -0.458  -0.536  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    3
CONECT    3    4    4
END
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SMILES for HMDB0034106 (Methyl isothiocyanate)

CN=C=S
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INCHI for HMDB0034106 (Methyl isothiocyanate)

InChI=1S/C2H3NS/c1-3-2-4/h1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methyl mustardChEBI
Methyl mustard oilChEBI
Methyl isothiocyanic acidGenerator
MethylisothiocyanateMeSH
(methylimino)(thioxo)MethaneHMDB
(methylimino)thioxo-MethaneHMDB
Biomet 33HMDB
isothiocyanato-MethaneHMDB
IsothiocyanatomethaneHMDB
Isothiocyanatomethane, 9ciHMDB
Isothiocyanic acid, methyl esterHMDB
MencsHMDB
Methane isothiocyanateHMDB
Methyl thioisocyanateHMDB
methylimino-SulfanylidenemethaneHMDB
MICHMDB
MITHMDB
MITCHMDB
Morton ep-161EHMDB
MTCHMDB
TrapexHMDB
Trapex-40HMDB
TrapexideHMDB
TropexHMDB
VorlexHMDB
VortexHMDB
Chemical FormulaC2H3NS
Average Molecular Weight73.117
Monoisotopic Molecular Weight72.998619791
IUPAC Nameisothiocyanatomethane
Traditional Namemethyl isothiocyanate
CAS Registry Number556-61-6
SMILES
CN=C=S
InChI Identifier
InChI=1S/C2H3NS/c1-3-2-4/h1H3
InChI KeyLGDSHSYDSCRFAB-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
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological roleEnvironmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point36 °CNot Available
Boiling Point117.00 to 118.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility7.6 mg/mL at 20 °CNot Available
LogP0.94Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.21 g/LALOGPS
logP1.07ALOGPS
logP1.07ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.33 m³·mol⁻¹ChemAxon
Polarizability7.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+112.06631661259
DarkChem[M-H]-105.90431661259
DeepCCS[M+H]+116.49130932474
DeepCCS[M-H]-114.66930932474
DeepCCS[M-2H]-149.99530932474
DeepCCS[M+Na]+123.5630932474
AllCCS[M+H]+123.832859911
AllCCS[M+H-H2O]+119.432859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.132859911
AllCCS[M-H]-146.432859911
AllCCS[M+Na-2H]-153.332859911
AllCCS[M+HCOO]-160.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl isothiocyanateCN=C=S1165.4Standard polar33892256
Methyl isothiocyanateCN=C=S669.3Standard non polar33892256
Methyl isothiocyanateCN=C=S713.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl isothiocyanate EI-B (Non-derivatized)splash10-00di-9000000000-b429ebb7bc29e90804862017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl isothiocyanate EI-B (Non-derivatized)splash10-00di-9000000000-b429ebb7bc29e90804862018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl isothiocyanate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9000000000-2527f314295b7bfab79f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl isothiocyanate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl isothiocyanate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-9000000000-ac93c1d6593ab3603d132014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isothiocyanate 10V, Positive-QTOFsplash10-00di-9000000000-41251e04c7de477488642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isothiocyanate 20V, Positive-QTOFsplash10-00di-9000000000-dd8d28c4ea09d9a332162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isothiocyanate 40V, Positive-QTOFsplash10-00di-9000000000-3618f39f822ca64496012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isothiocyanate 10V, Negative-QTOFsplash10-00di-9000000000-29d8e0d1e68982da1e8f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isothiocyanate 20V, Negative-QTOFsplash10-00di-9000000000-9e71c2e3c8188c76c9f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isothiocyanate 40V, Negative-QTOFsplash10-00di-9000000000-5cec5e480b6d50aaaa272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isothiocyanate 10V, Positive-QTOFsplash10-00di-9000000000-df2fb47319062974eb552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isothiocyanate 20V, Positive-QTOFsplash10-00di-9000000000-df2fb47319062974eb552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isothiocyanate 40V, Positive-QTOFsplash10-00di-9000000000-31fd3202304caf529d2e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isothiocyanate 10V, Negative-QTOFsplash10-00di-9000000000-b5edf8889f68e25b4f1b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isothiocyanate 20V, Negative-QTOFsplash10-00di-9000000000-b5edf8889f68e25b4f1b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isothiocyanate 40V, Negative-QTOFsplash10-00di-9000000000-b5edf8889f68e25b4f1b2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012372
KNApSAcK IDC00051564
Chemspider ID10694
KEGG Compound IDC18587
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethyl_isothiocyanate
METLIN IDNot Available
PubChem Compound11167
PDB IDNot Available
ChEBI ID78337
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1260011
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .