Showing metabocard for cyanamide (MMDBc0054406)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:11:01 UTC
Update Date2022-08-12 20:09:00 UTC
Metabolite IDMMDBc0054406
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.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f120c0206f0>


  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 #<Metabolite:0x00007f120c0206f0>

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 #<Metabolite:0x00007f120c0206f0>


  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>
MMDBc0054406

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f120c0206f0>

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 #<Metabolite:0x00007f120c0206f0>

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 #<Metabolite:0x00007f120c0206f0>

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 #<Metabolite:0x00007f120c0206f0>

NC#N
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INCHI for #<Metabolite:0x00007f120c0206f0>

InChI=1S/CH2N2/c2-1-3/h2H2
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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
Molecular FormulaCH2N2
Average Mass42.04
Monoisotopic Mass42.021798074
IUPAC Nameaminoformonitrile
Traditional Namecyanamide
CAS Registry NumberNot Available
SMILES
NC#N
InChI Identifier
InChI=1S/CH2N2/c2-1-3/h2H2
InChI KeyXZMCDFZZKTWFGF-UHFFFAOYSA-N