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Showing metabocard for Isothiocyanic Acid (HMDB0253700)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:30:54 UTC
Update Date2022-11-24 00:09:12 UTC
HMDB IDHMDB0253700
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsothiocyanic Acid
DescriptionISOTHIOCYANIC ACID, also known as isothiocyanate or [C(NH)S], belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. Based on a literature review a small amount of articles have been published on ISOTHIOCYANIC ACID. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isothiocyanic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isothiocyanic Acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253700 (Isothiocyanic Acid)


  Mrv1652309112114312D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
M  END
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3D MOL for HMDB0253700 (Isothiocyanic Acid)

HMDB0253700
     RDKit          3D
ISOTHIOCYANIC ACID
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.8303    0.3966   -0.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    0.1568    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -0.1643   -0.0732 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -0.3890    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  1  4  1  0
M  END
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3D SDF for HMDB0253700 (Isothiocyanic Acid)


  Mrv1652309112114312D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253700

> <DATABASE_NAME>
hmdb

> <SMILES>
N=C=S

> <INCHI_IDENTIFIER>
InChI=1S/CHNS/c2-1-3/h2H

> <INCHI_KEY>
GRHBQAYDJPGGLF-UHFFFAOYSA-N

> <FORMULA>
CHNS

> <MOLECULAR_WEIGHT>
59.09

> <EXACT_MASS>
58.98297021

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.171484177906255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iminomethanethione

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.8459739883333333

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.856180869011796

> <JCHEM_POLAR_SURFACE_AREA>
23.85

> <JCHEM_REFRACTIVITY>
26.847300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mustard oil

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253700 (Isothiocyanic Acid)

HMDB0253700
     RDKit          3D
ISOTHIOCYANIC ACID
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.8303    0.3966   -0.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    0.1568    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -0.1643   -0.0732 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -0.3890    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  1  4  1  0
M  END
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PDB for HMDB0253700 (Isothiocyanic Acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.080  -0.000   0.000  0.00  0.00           N+0
HETATM    3  S   UNK     0       6.160   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0253700 (Isothiocyanic Acid)

COMPND    HMDB0253700
HETATM    1  N1  UNL     1      -0.830   0.397  -0.096  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.388   0.157   0.168  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.959  -0.164  -0.073  1.00  0.00           S  
HETATM    4  H1  UNL     1      -1.517  -0.389   0.001  1.00  0.00           H  
CONECT    1    2    2    4
CONECT    2    3    3
END
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SMILES for HMDB0253700 (Isothiocyanic Acid)

N=C=S
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INCHI for HMDB0253700 (Isothiocyanic Acid)

InChI=1S/CHNS/c2-1-3/h2H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[C(NH)S]ChEBI
HNCSChEBI
IsothiocyansaeureChEBI
IsothiozyansaeureChEBI
ISOTHIOCYANateGenerator
Chemical FormulaCHNS
Average Molecular Weight59.09
Monoisotopic Molecular Weight58.98297021
IUPAC Nameiminomethanethione
Traditional Namemustard oil
CAS Registry NumberNot Available
SMILES
N=C=S
InChI Identifier
InChI=1S/CHNS/c2-1-3/h2H
InChI KeyGRHBQAYDJPGGLF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassNot Available
Sub ClassNot Available
Direct ParentOrganosulfur compounds
Alternative Parents
Substituents
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.24ALOGPS
logP0.85ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.85 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.85 m³·mol⁻¹ChemAxon
Polarizability5.17 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
DeepCCS[M+H]+114.07430932474
DeepCCS[M-H]-112.30330932474
DeepCCS[M-2H]-147.56630932474
DeepCCS[M+Na]+120.9530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ISOTHIOCYANIC ACIDN=C=S994.9Standard polar33892256
ISOTHIOCYANIC ACIDN=C=S529.2Standard non polar33892256
ISOTHIOCYANIC ACIDN=C=S783.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
ISOTHIOCYANIC ACID,1TMS,isomer #1C[Si](C)(C)N=C=S859.1Semi standard non polar33892256
ISOTHIOCYANIC ACID,1TMS,isomer #1C[Si](C)(C)N=C=S838.0Standard non polar33892256
ISOTHIOCYANIC ACID,1TMS,isomer #1C[Si](C)(C)N=C=S1416.0Standard polar33892256
ISOTHIOCYANIC ACID,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C=S1089.9Semi standard non polar33892256
ISOTHIOCYANIC ACID,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C=S1093.3Standard non polar33892256
ISOTHIOCYANIC ACID,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C=S1610.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isothiocyanic Acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-52f2bb74d9bea1a8a4822021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isothiocyanic Acid 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 - Isothiocyanic Acid 10V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanic Acid 20V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanic Acid 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanic Acid 10V, Positive-QTOFsplash10-0a4i-9000000000-921fd3a13e7c6371da152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanic Acid 20V, Positive-QTOFsplash10-0a4i-9000000000-921fd3a13e7c6371da152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanic Acid 40V, Positive-QTOFsplash10-0a4i-9000000000-921fd3a13e7c6371da152021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID56261
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62481
PDB IDNot Available
ChEBI ID24928
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]