Showing metabocard for Hydrogen cyanide (MMDBc0030317)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:03:10 UTC
Update Date2022-08-31 17:43:39 UTC
Metabolite IDMMDBc0030317
Metabolite Identification
Common NameHydrogen cyanide
DescriptionHCN is formed in interstellar clouds through one of two major pathways: via a neutral-neutral reaction (CH2 + N <=> HCN + H) and via dissociative recombination (HCNH+ + e- <=> HCN + H). The dissociative recombination pathway is dominant by 30%; however, the HCNH+ must be in its linear form. Dissociative recombination with its structural isomer, H2NC+ produces hydrogen isocyanide (HNC), exclusively.; HCN is produced on an industrial scale and is a highly valuable precursor to many chemical compounds ranging from polymers to pharmaceuticals.; Hydrogen cyanide (with the historical common name of Prussic acid) is an inorganic compound with chemical formula HCN. It is a colorless, extremely poisonous liquid that boils slightly above room temperature at 26
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055d247979b30>


  Mrv1652309042000402D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055d247979b30>

HMDB0060292
     RDKit          3D
Hydrogen cyanide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -0.0304    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.2772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    1.0393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  1  3  1  0
M  END
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3D SDF for #<Metabolite:0x000055d247979b30>


  Mrv1652309042000402D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030317

> <DATABASE_NAME>
MIME

> <SMILES>
C#N

> <INCHI_IDENTIFIER>
InChI=1S/CHN/c1-2/h1H

> <INCHI_KEY>
LELOWRISYMNNSU-UHFFFAOYSA-N

> <FORMULA>
CHN

> <MOLECULAR_WEIGHT>
27.0253

> <EXACT_MASS>
27.010899037

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.307056162334641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
formonitrile

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.34619831566666665

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499999999999998

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
7.0145

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen cyanide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x000055d247979b30>

HMDB0060292
     RDKit          3D
Hydrogen cyanide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -0.0304    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.2772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    1.0393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  1  3  1  0
M  END
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PDB for #<Metabolite:0x000055d247979b30>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for #<Metabolite:0x000055d247979b30>

COMPND    HMDB0060292
HETATM    1  C1  UNL     1      -0.030   0.685   0.000  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.040   0.277   0.000  1.00  0.00           N  
HETATM    3  H1  UNL     1      -1.010   1.039   0.000  1.00  0.00           H  
CONECT    1    2    2    2    3
END
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SMILES for #<Metabolite:0x000055d247979b30>

C#N
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INCHI for #<Metabolite:0x000055d247979b30>

InChI=1S/CHN/c1-2/h1H
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Synonyms
ValueSource
[CHN]ChEBI
BlausaeureChEBI
CyanwasserstoffChEBI
FormonitrileChEBI
HCNChEBI
Hydrocyanic acidChEBI
CyanideKegg
HydrocyanateGenerator
Zyklon bHMDB
Cyanide, hydrogenHMDB
Acid, hydrocyanicHMDB
Molecular FormulaCHN
Average Mass27.0253
Monoisotopic Mass27.010899037
IUPAC Nameformonitrile
Traditional Namehydrogen cyanide
CAS Registry Number74-90-8
SMILES
C#N
InChI Identifier
InChI=1S/CHN/c1-2/h1H
InChI KeyLELOWRISYMNNSU-UHFFFAOYSA-N