Showing metabocard for 3-Hydroxypyridine (MMDBc0000692)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:52:51 UTC
Update Date2024-04-30 19:33:33 UTC
Metabolite IDMMDBc0000692
Metabolite Identification
Common Name3-Hydroxypyridine
Description3-pyridinol, also known as 3-hydroxypyridine, belongs to the class of organic compounds known as hydroxypyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a hydroxyl group. 3-pyridinol is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x000055e8c5f48860>


  Mrv1652305062021422D          

  7  7  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055e8c5f48860>

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3D SDF for #<Metabolite:0x000055e8c5f48860>

  Mrv1652305062021422D          

  7  7  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000692

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H

> <INCHI_KEY>
GRFNBEZIAWKNCO-UHFFFAOYSA-N

> <FORMULA>
C5H5NO

> <MOLECULAR_WEIGHT>
95.0993

> <EXACT_MASS>
95.037113787

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.157784749521909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridin-3-ol

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.4520080673333333

> <ALOGPS_LOGS>
0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.15957569012975

> <JCHEM_PKA_STRONGEST_BASIC>
5.260338754466453

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
25.881999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxypyridine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x000055e8c5f48860>
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PDB for #<Metabolite:0x000055e8c5f48860>
HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    7                                                  
CONECT    6    3    4                                                       
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for #<Metabolite:0x000055e8c5f48860>
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SMILES for #<Metabolite:0x000055e8c5f48860>
OC1=CN=CC=C1
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INCHI for #<Metabolite:0x000055e8c5f48860>
InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
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Synonyms
ValueSource
3-HydroxypyridineChEBI
3-PyridolChEBI
beta-HydroxypyridineChEBI
m-HydroxypyridineChEBI
b-HydroxypyridineGenerator
Β-hydroxypyridineGenerator
3-Hydroxypyridine hydrochlorideMeSH
3-Hydroxypyridine isomerMeSH
3-Hydroxypyridine, silver (1+) saltMeSH
3-HydroxypyridiniumMeSH
3-Hydroxypyridine, sodium saltMeSH
Molecular FormulaC5H5NO
Average Mass95.0993
Monoisotopic Mass95.037113787
IUPAC Namepyridin-3-ol
Traditional Name3-hydroxypyridine
CAS Registry NumberNot Available
SMILES
OC1=CN=CC=C1
InChI Identifier
InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
InChI KeyGRFNBEZIAWKNCO-UHFFFAOYSA-N