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Showing metabocard for Cyanamide (HMDB0250603)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:41:44 UTC
Update Date2021-09-26 23:02:10 UTC
HMDB IDHMDB0250603
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyanamide
DescriptionCyanamide, also known as carbodiimide or calcium carbimide, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Cyanamide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Cyanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyanamide 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 HMDB0250603 (Cyanamide)


  Mrv0541 02231216222D          

  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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
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3D MOL for HMDB0250603 (Cyanamide)

HMDB0250603
     RDKit          3D
Cyanamide
  5  4  0  0  0  0  0  0  0  0999 V2000
    1.8605   -0.0552    0.5392 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -0.0279    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    0.0202   -0.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -0.8470   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    0.9098   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
M  END
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3D SDF for HMDB0250603 (Cyanamide)


  Mrv0541 02231216222D          

  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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250603

> <DATABASE_NAME>
hmdb

> <SMILES>
NC#N

> <INCHI_IDENTIFIER>
InChI=1S/CH2N2/c2-1-3/h2H2

> <INCHI_KEY>
XZMCDFZZKTWFGF-UHFFFAOYSA-N

> <FORMULA>
CH2N2

> <MOLECULAR_WEIGHT>
42.04

> <EXACT_MASS>
42.021798074

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.67574369418521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aminoformonitrile

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.6449423693333334

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.868942949009032

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
10.8777

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250603 (Cyanamide)

HMDB0250603
     RDKit          3D
Cyanamide
  5  4  0  0  0  0  0  0  0  0999 V2000
    1.8605   -0.0552    0.5392 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -0.0279    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    0.0202   -0.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -0.8470   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    0.9098   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
M  END
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PDB for HMDB0250603 (Cyanamide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-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  N   UNK     0       6.160   0.000   0.000  0.00  0.00           N+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
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3D PDB for HMDB0250603 (Cyanamide)

COMPND    HMDB0250603
HETATM    1  N1  UNL     1       1.860  -0.055   0.539  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.763  -0.028   0.151  1.00  0.00           C  
HETATM    3  N2  UNL     1      -0.545   0.020  -0.310  1.00  0.00           N  
HETATM    4  H1  UNL     1      -1.014  -0.847  -0.612  1.00  0.00           H  
HETATM    5  H2  UNL     1      -1.065   0.910  -0.359  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    5
END
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SMILES for HMDB0250603 (Cyanamide)

NC#N
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INCHI for HMDB0250603 (Cyanamide)

InChI=1S/CH2N2/c2-1-3/h2H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
AmidocyanogenChEBI
CarbamonitrileChEBI
CarbodiimideChEBI
CyanoamineChEBI
H2N-C#NChEBI
NH2CNChEBI
AbstemMeSH
Calcium carbimideMeSH
Calcium cyanamideMeSH
Calcium cyanamide, citratedMeSH
Calcium salt cyanamideMeSH
CarbimideMeSH
Carbimide, calciumMeSH
Citrated calcium cyanamideMeSH
ColmeMeSH
Cyanamide, calciumMeSH
Cyanamide, calcium (1:1) saltMeSH
Cyanamide, calcium (2:1) saltMeSH
Cyanamide, calcium saltMeSH
Cyanamide, citrated calciumMeSH
TemposilMeSH
Ipsen brand OF calcium carbimideMeSH
Chemical FormulaCH2N2
Average Molecular Weight42.04
Monoisotopic Molecular Weight42.021798074
IUPAC Nameaminoformonitrile
Traditional Namecyanamide
CAS Registry NumberNot Available
SMILES
NC#N
InChI Identifier
InChI=1S/CH2N2/c2-1-3/h2H2
InChI KeyXZMCDFZZKTWFGF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
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
logP-0.86ALOGPS
logP-0.64ChemAxon
logS-0.19ALOGPS
pKa (Strongest Acidic)10.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.81 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity10.88 m³·mol⁻¹ChemAxon
Polarizability3.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+111.39230932474
DeepCCS[M-H]-109.62230932474
DeepCCS[M-2H]-144.80330932474
DeepCCS[M+Na]+118.15230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CyanamideNC#N1275.2Standard polar33892256
CyanamideNC#N514.1Standard non polar33892256
CyanamideNC#N841.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cyanamide,1TMS,isomer #1C[Si](C)(C)NC#N918.0Semi standard non polar33892256
Cyanamide,1TMS,isomer #1C[Si](C)(C)NC#N852.2Standard non polar33892256
Cyanamide,1TMS,isomer #1C[Si](C)(C)NC#N1598.7Standard polar33892256
Cyanamide,2TMS,isomer #1C[Si](C)(C)N(C#N)[Si](C)(C)C1074.5Semi standard non polar33892256
Cyanamide,2TMS,isomer #1C[Si](C)(C)N(C#N)[Si](C)(C)C1063.5Standard non polar33892256
Cyanamide,2TMS,isomer #1C[Si](C)(C)N(C#N)[Si](C)(C)C1522.4Standard polar33892256
Cyanamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC#N1175.1Semi standard non polar33892256
Cyanamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC#N1071.7Standard non polar33892256
Cyanamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC#N1763.1Standard polar33892256
Cyanamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C#N)[Si](C)(C)C(C)(C)C1474.2Semi standard non polar33892256
Cyanamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C#N)[Si](C)(C)C(C)(C)C1427.0Standard non polar33892256
Cyanamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C#N)[Si](C)(C)C(C)(C)C1653.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyanamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-42d670fed59f7b5457942021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyanamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-817e18f9f536d9b71cdb2014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanamide 10V, Positive-QTOFsplash10-0006-9000000000-c4250dd42f35aa6524562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanamide 20V, Positive-QTOFsplash10-0006-9000000000-c4250dd42f35aa6524562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanamide 40V, Positive-QTOFsplash10-0006-9000000000-c4250dd42f35aa6524562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanamide 10V, Negative-QTOFsplash10-0006-9000000000-2a6fb71961852fe89d182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanamide 20V, Negative-QTOFsplash10-0006-9000000000-2a6fb71961852fe89d182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanamide 40V, Negative-QTOFsplash10-0006-9000000000-2a6fb71961852fe89d182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanamide 10V, Positive-QTOFsplash10-0006-9000000000-36e3aa30c6cc4afb20492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanamide 20V, Positive-QTOFsplash10-0006-9000000000-36e3aa30c6cc4afb20492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanamide 40V, Positive-QTOFsplash10-0006-9000000000-36e3aa30c6cc4afb20492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanamide 10V, Negative-QTOFsplash10-0006-9000000000-1c8520c5f7efb1187e432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanamide 20V, Negative-QTOFsplash10-0006-9000000000-1c8520c5f7efb1187e432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanamide 40V, Negative-QTOFsplash10-0006-9000000000-1c8520c5f7efb1187e432021-10-12Wishart 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 IDDB02679
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9480
KEGG Compound IDC01566
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyanamide
METLIN IDNot Available
PubChem Compound9864
PDB IDNot Available
ChEBI ID16698
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1232101
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 ]

Enzymes

Enzyme Details
1. Carbonic anhydrase 1
General function:
Involved in carbonate dehydratase activity
Specific function:
Reversible hydration of carbon dioxide. Can hydrates cyanamide to urea.
Gene Name:
CA1
Uniprot ID:
P00915
Molecular weight:
28870.0
Enzyme Details
2. Carbonic anhydrase 2
General function:
Involved in carbonate dehydratase activity
Specific function:
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye.
Gene Name:
CA2
Uniprot ID:
P00918
Molecular weight:
29245.895