Hmdb loader

Showing metabocard for Isocyanic acid (HMDB0253627)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:25:33 UTC
Update Date2021-09-26 23:06:58 UTC
HMDB IDHMDB0253627
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsocyanic acid
DescriptionIsocyanic acid, also known as isocyanate or [C(NH)O], belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom. Cyanide is an inhibitor of cytochrome c oxidase in the fourth complex of the electron transport chain (found in the membrane of the mitochondria of eukaryotic cells). Tissues that mainly depend on aerobic respiration, such as the central nervous system and the heart, are particularly affected. As a result, the electron transport chain is disrupted and the cell can no longer aerobically produce ATP for energy. Isocyanic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Isocyanic acid is a potentially toxic compound. Exposure to high levels of cyanide for a short time harms the brain and heart and can even cause coma, seizures, apnea, cardiac arrest and death. Cyanide poisoning is identified by rapid, deep breathing and shortness of breath, general weakness, giddiness, headaches, vertigo, confusion, convulsions/seizures and eventually loss of consciousness. Cyanide binds to the ferric ion of methemoglobin to form inactive cyanmethemoglobin. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. Chronic inhalation of cyanide causes breathing difficulties, chest pain, vomiting, blood changes, headaches, and enlargement of the thyroid gland. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isocyanic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isocyanic 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253627 (Isocyanic acid)

  Mrv0541 02241204312D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
M  END
Download

3D MOL for HMDB0253627 (Isocyanic acid)

HMDB0253627
     RDKit          3D
Isocyanic acid
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.7348    0.3910   -0.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    0.2019    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -0.2156   -0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -0.3773    0.0100 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
Download

3D SDF for HMDB0253627 (Isocyanic acid)

  Mrv0541 02241204312D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253627

> <DATABASE_NAME>
hmdb

> <SMILES>
N=C=O

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

> <INCHI_KEY>
OWIKHYCFFJSOEH-UHFFFAOYSA-N

> <FORMULA>
CHNO

> <MOLECULAR_WEIGHT>
43.0247

> <EXACT_MASS>
43.005813659

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.0848256430285206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carboximidoyloxidane

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-0.26629559599999997

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.480262327005613

> <JCHEM_POLAR_SURFACE_AREA>
40.92

> <JCHEM_REFRACTIVITY>
18.856400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isocyanic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253627 (Isocyanic acid)

HMDB0253627
     RDKit          3D
Isocyanic acid
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.7348    0.3910   -0.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    0.2019    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -0.2156   -0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -0.3773    0.0100 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
Download

PDB for HMDB0253627 (Isocyanic acid)

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       3.080   0.000   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.160   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
Download

3D PDB for HMDB0253627 (Isocyanic acid)

COMPND    HMDB0253627
HETATM    1  N1  UNL     1      -0.735   0.391  -0.050  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.508   0.202   0.077  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.674  -0.216  -0.037  1.00  0.00           O  
HETATM    4  H1  UNL     1      -1.447  -0.377   0.010  1.00  0.00           H  
CONECT    1    2    2    4
CONECT    2    3    3
END
Download

SMILES for HMDB0253627 (Isocyanic acid)

N=C=O
Download

INCHI for HMDB0253627 (Isocyanic acid)

InChI=1S/CHNO/c2-1-3/h2H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
[C(NH)O]ChEBI
CarbimideChEBI
HN=C=OChEBI
HNCOChEBI
Hydrogen isocyanateChEBI
ICAChEBI
IsocyanateChEBI
IsocyansaeureChEBI
IsozyansaeureChEBI
MethenamideChEBI
OxidoazanediidocarbonChEBI
Hydrogen isocyanic acidGenerator
Hydrogen isocyanideMeSH
Chemical FormulaCHNO
Average Molecular Weight43.0247
Monoisotopic Molecular Weight43.005813659
IUPAC Namecarboximidoyloxidane
Traditional Nameisocyanic acid
CAS Registry NumberNot Available
SMILES
N=C=O
InChI Identifier
InChI=1S/CHNO/c2-1-3/h2H
InChI KeyOWIKHYCFFJSOEH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassNot Available
Direct ParentOrganooxygen compounds
Alternative Parents
Substituents
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsocyanic acid
METLIN IDNot Available
PubChem Compound6347
PDB IDNot Available
ChEBI ID29202
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 ]