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Showing metabocard for Formamidine (HMDB0252441)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:19:44 UTC
Update Date2021-09-26 23:05:01 UTC
HMDB IDHMDB0252441
Secondary Accession NumbersNone
Metabolite Identification
Common NameFormamidine
DescriptionFormamidine, also known as formimidamide or HC(=nh)-NH2, belongs to the class of organic compounds known as carboxamidines. These are carboxylic acid derivatives containing the amidine group. Based on a literature review very few articles have been published on Formamidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Formamidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Formamidine 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 HMDB0252441 (Formamidine)


  Mrv1652309112112202D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
M  END
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3D MOL for HMDB0252441 (Formamidine)

HMDB0252441
     RDKit          3D
Formamidine
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.4230   -0.0472    0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    0.5739    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -0.1820   -0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -1.0823    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    1.6665    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.0451    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977   -0.9740   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
M  END
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3D SDF for HMDB0252441 (Formamidine)


  Mrv1652309112112202D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252441

> <DATABASE_NAME>
hmdb

> <SMILES>
NC=N

> <INCHI_IDENTIFIER>
InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3)

> <INCHI_KEY>
PNKUSGQVOMIXLU-UHFFFAOYSA-N

> <FORMULA>
CH4N2

> <MOLECULAR_WEIGHT>
44.057

> <EXACT_MASS>
44.037448137

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.323198614094218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanimidamide

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-1.0091588559999998

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.18131217099848

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
22.5695

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formamidine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252441 (Formamidine)

HMDB0252441
     RDKit          3D
Formamidine
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.4230   -0.0472    0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    0.5739    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -0.1820   -0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -1.0823    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    1.6665    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.0451    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977   -0.9740   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
M  END
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PDB for HMDB0252441 (Formamidine)

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       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       4.977  -1.334   0.000  0.00  0.00           N+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 HMDB0252441 (Formamidine)

COMPND    HMDB0252441
HETATM    1  N1  UNL     1       1.423  -0.047   0.057  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.302   0.574   0.041  1.00  0.00           C  
HETATM    3  N2  UNL     1      -0.898  -0.182  -0.035  1.00  0.00           N  
HETATM    4  H1  UNL     1       1.466  -1.082   0.017  1.00  0.00           H  
HETATM    5  H2  UNL     1       0.316   1.666   0.085  1.00  0.00           H  
HETATM    6  H3  UNL     1      -1.711   0.045   0.543  1.00  0.00           H  
HETATM    7  H4  UNL     1      -0.898  -0.974  -0.708  1.00  0.00           H  
CONECT    1    2    2    4
CONECT    2    3    5
CONECT    3    6    7
END
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SMILES for HMDB0252441 (Formamidine)

NC=N
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INCHI for HMDB0252441 (Formamidine)

InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
FormimidamideChEBI
HC(=nh)-NH2ChEBI
ImidoformamideChEBI
Methanoic acid amidineChEBI
Methanoate amidineGenerator
Formamidine acetateMeSH
Formamidine hydrochlorideMeSH
FormamidiniumMeSH
MethanimidamideMeSH
Chemical FormulaCH4N2
Average Molecular Weight44.057
Monoisotopic Molecular Weight44.037448137
IUPAC Namemethanimidamide
Traditional Nameformamidine
CAS Registry NumberNot Available
SMILES
NC=N
InChI Identifier
InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3)
InChI KeyPNKUSGQVOMIXLU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxamidines. These are carboxylic acid derivatives containing the amidine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmidines
Direct ParentCarboxamidines
Alternative Parents
Substituents
  • Formamidine
  • Carboximidamide
  • Carboxylic acid amidine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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
logP-1.4ALOGPS
logP-1ChemAxon
logS-0.54ALOGPS
pKa (Strongest Basic)12.18ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.87 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.57 m³·mol⁻¹ChemAxon
Polarizability4.32 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]+113.14530932474
DeepCCS[M-H]-111.28830932474
DeepCCS[M-2H]-146.51330932474
DeepCCS[M+Na]+120.31430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FormamidineNC=N1675.3Standard polar33892256
FormamidineNC=N566.9Standard non polar33892256
FormamidineNC=N905.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Formamidine,1TMS,isomer #1C[Si](C)(C)NC=N1044.0Semi standard non polar33892256
Formamidine,1TMS,isomer #1C[Si](C)(C)NC=N787.9Standard non polar33892256
Formamidine,1TMS,isomer #1C[Si](C)(C)NC=N1545.0Standard polar33892256
Formamidine,1TMS,isomer #2C[Si](C)(C)N=CN983.9Semi standard non polar33892256
Formamidine,1TMS,isomer #2C[Si](C)(C)N=CN799.7Standard non polar33892256
Formamidine,1TMS,isomer #2C[Si](C)(C)N=CN1446.6Standard polar33892256
Formamidine,2TMS,isomer #1C[Si](C)(C)N(C=N)[Si](C)(C)C1130.3Semi standard non polar33892256
Formamidine,2TMS,isomer #1C[Si](C)(C)N(C=N)[Si](C)(C)C1046.3Standard non polar33892256
Formamidine,2TMS,isomer #1C[Si](C)(C)N(C=N)[Si](C)(C)C1324.8Standard polar33892256
Formamidine,2TMS,isomer #2C[Si](C)(C)N=CN[Si](C)(C)C1084.3Semi standard non polar33892256
Formamidine,2TMS,isomer #2C[Si](C)(C)N=CN[Si](C)(C)C936.6Standard non polar33892256
Formamidine,2TMS,isomer #2C[Si](C)(C)N=CN[Si](C)(C)C1359.6Standard polar33892256
Formamidine,3TMS,isomer #1C[Si](C)(C)N=CN([Si](C)(C)C)[Si](C)(C)C1241.0Semi standard non polar33892256
Formamidine,3TMS,isomer #1C[Si](C)(C)N=CN([Si](C)(C)C)[Si](C)(C)C1147.5Standard non polar33892256
Formamidine,3TMS,isomer #1C[Si](C)(C)N=CN([Si](C)(C)C)[Si](C)(C)C1234.4Standard polar33892256
Formamidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC=N1237.1Semi standard non polar33892256
Formamidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC=N1031.6Standard non polar33892256
Formamidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC=N1713.7Standard polar33892256
Formamidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=CN1161.0Semi standard non polar33892256
Formamidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=CN1018.1Standard non polar33892256
Formamidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=CN1688.4Standard polar33892256
Formamidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C=N)[Si](C)(C)C(C)(C)C1533.8Semi standard non polar33892256
Formamidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C=N)[Si](C)(C)C(C)(C)C1433.8Standard non polar33892256
Formamidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C=N)[Si](C)(C)C(C)(C)C1510.9Standard polar33892256
Formamidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=CN[Si](C)(C)C(C)(C)C1506.2Semi standard non polar33892256
Formamidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=CN[Si](C)(C)C(C)(C)C1360.6Standard non polar33892256
Formamidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=CN[Si](C)(C)C(C)(C)C1519.9Standard polar33892256
Formamidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1789.0Semi standard non polar33892256
Formamidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1755.8Standard non polar33892256
Formamidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1588.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Formamidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-a5e65e033fe76858f81c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Formamidine 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 - Formamidine 10V, Positive-QTOFsplash10-0002-9000000000-00dc99fb116745b0f4ff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formamidine 20V, Positive-QTOFsplash10-0002-9000000000-00dc99fb116745b0f4ff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formamidine 40V, Positive-QTOFsplash10-0002-9000000000-00dc99fb116745b0f4ff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formamidine 10V, Negative-QTOFsplash10-0006-9000000000-e21d9b5c6ad3b9492c5c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formamidine 20V, Negative-QTOFsplash10-0006-9000000000-d471dce9f3da905da7242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formamidine 40V, Negative-QTOFsplash10-0006-9000000000-a10678d369775371dea02021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID61362
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68047
PDB IDNot Available
ChEBI ID38477
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1693361
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 ]