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
MiMeDB 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:0x0000564abee544a8>


  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:0x0000564abee544a8>

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:0x0000564abee544a8>


  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:0x0000564abee544a8>

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:0x0000564abee544a8>

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:0x0000564abee544a8>

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:0x0000564abee544a8>

C#N
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INCHI for #<Metabolite:0x0000564abee544a8>

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
Chemical FormulaCHN
Average Molecular Weight27.0253
Monoisotopic Molecular Weight27.010899037
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