Showing metabocard for (2-Naphthyl)methanol (MMDBc0029947)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:47:55 UTC
Update Date2024-04-30 19:43:30 UTC
Metabolite IDMMDBc0029947
Metabolite Identification
Common Name(2-Naphthyl)methanol
Description(2-naphthyl)methanol is a member of the chemical class known as Naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9235f7a020>

Structure #1
  Mrv0541 02241206552D          

 12 13  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9235f7a020>

HMDB0060303
     RDKit          3D
(2-Naphthyl)methanol
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.7035    0.2541    1.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    0.0576   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -0.2322   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -1.5157   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -1.7521    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -0.7246   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -0.9944    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    0.0658   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    1.3644   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    1.5916   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    0.5621   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    0.7982   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    0.9555    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    0.9841   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -0.7832   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -2.3580    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -2.7607    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -2.0312    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501   -0.1462    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192    2.2129   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    2.6198   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    1.8323   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 11  6  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9235f7a020>

Structure #1
  Mrv0541 02241206552D          

 12 13  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029947

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2

> <INCHI_KEY>
MFGWMAAZYZSWMY-UHFFFAOYSA-N

> <FORMULA>
C11H10O

> <MOLECULAR_WEIGHT>
158.1965

> <EXACT_MASS>
158.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.748423217679278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
naphthalen-2-ylmethanol

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.1953728053333332

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.959313374273567

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8165963300927412

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.3241

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-naphthalenemethanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f9235f7a020>

HMDB0060303
     RDKit          3D
(2-Naphthyl)methanol
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.7035    0.2541    1.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    0.0576   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -0.2322   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -1.5157   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -1.7521    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -0.7246   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -0.9944    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    0.0658   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    1.3644   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    1.5916   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    0.5621   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    0.7982   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    0.9555    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    0.9841   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -0.7832   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -2.3580    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -2.7607    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -2.0312    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501   -0.1462    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192    2.2129   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    2.6198   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    1.8323   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 11  6  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
M  END
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PDB for #<Metabolite:0x00007f9235f7a020>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   10                                                       
CONECT    4    2   11                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    9   11                                                       
CONECT    8    9   12                                                       
CONECT    9    5    7    8                                                  
CONECT   10    3    6   11                                                  
CONECT   11    4    7   10                                                  
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for #<Metabolite:0x00007f9235f7a020>

COMPND    HMDB0060303
HETATM    1  O1  UNL     1      -3.704   0.254   1.111  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.177   0.058  -0.180  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.719  -0.232  -0.121  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.231  -1.516  -0.012  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.118  -1.752   0.041  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.031  -0.725  -0.013  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.402  -0.994   0.043  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.277   0.066  -0.015  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.826   1.364  -0.124  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.467   1.592  -0.176  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.545   0.562  -0.122  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.818   0.798  -0.175  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.143   0.956   1.532  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.308   0.984  -0.774  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.725  -0.783  -0.638  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.902  -2.358   0.034  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.524  -2.761   0.127  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.722  -2.031   0.129  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.350  -0.146   0.029  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.519   2.213  -0.170  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.101   2.620  -0.263  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.156   1.832  -0.262  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3   14   15
CONECT    3    4    4   12
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   11
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   12
CONECT   12   22
END
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SMILES for #<Metabolite:0x00007f9235f7a020>

OCC1=CC2=CC=CC=C2C=C1
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INCHI for #<Metabolite:0x00007f9235f7a020>

InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2
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Synonyms
ValueSource
2-HydroxymethylnaphthaleneChEBI
2-NaphthalenemethanolChEBI
Naphthalen-2-yl-methanolChEBI
Molecular FormulaC11H10O
Average Mass158.1965
Monoisotopic Mass158.073164942
IUPAC Namenaphthalen-2-ylmethanol
Traditional Name2-naphthalenemethanol
CAS Registry Number1592-38-7
SMILES
OCC1=CC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2
InChI KeyMFGWMAAZYZSWMY-UHFFFAOYSA-N