Showing metabocard for 2-(2-methylpyridin-3-yl)ethanol (MMDBc0047886)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:47:35 UTC
Update Date2022-09-01 02:00:37 UTC
Metabolite IDMMDBc0047886
Metabolite Identification
Common Name2-(2-methylpyridin-3-yl)ethanol
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecde642b70>


  Mrv1572001271616212D          

 10 10  0  0  0  0            999 V2000
   -1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecde642b70>

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3D SDF for #<Metabolite:0x00007fecde642b70>

  Mrv1572001271616212D          

 10 10  0  0  0  0            999 V2000
   -1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047886

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C(CCO)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c1-7-8(4-6-10)3-2-5-9-7/h2-3,5,10H,4,6H2,1H3

> <INCHI_KEY>
MFPDJTXHKIFPNP-UHFFFAOYSA-N

> <FORMULA>
C8H11NO

> <MOLECULAR_WEIGHT>
137.182

> <EXACT_MASS>
137.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.216597371244129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methylpyridin-3-yl)ethan-1-ol

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.4082549956666667

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.813795369178266

> <JCHEM_PKA_STRONGEST_BASIC>
6.1275664833231716

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
40.0635

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methylpyridin-3-yl)ethanol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fecde642b70>
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PDB for #<Metabolite:0x00007fecde642b70>
HEADER    PROTEIN                                 27-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-JAN-16         0                                  
HETATM    1  C   UNK     0      -2.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.001   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.334  -1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.334   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.667   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.334   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00007fecde642b70>
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SMILES for #<Metabolite:0x00007fecde642b70>
CC1=C(CCO)C=CC=N1
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INCHI for #<Metabolite:0x00007fecde642b70>
InChI=1S/C8H11NO/c1-7-8(4-6-10)3-2-5-9-7/h2-3,5,10H,4,6H2,1H3
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SynonymsNot Available
Molecular FormulaC8H11NO
Average Mass137.182
Monoisotopic Mass137.084063978
IUPAC Name2-(2-methylpyridin-3-yl)ethan-1-ol
Traditional Name2-(2-methylpyridin-3-yl)ethanol
CAS Registry NumberNot Available
SMILES
CC1=C(CCO)C=CC=N1
InChI Identifier
InChI=1S/C8H11NO/c1-7-8(4-6-10)3-2-5-9-7/h2-3,5,10H,4,6H2,1H3
InChI KeyMFPDJTXHKIFPNP-UHFFFAOYSA-N