Showing metabocard for 1-Hydroxymethylnaphthalene (MMDBc0029958)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:48:19 UTC
Update Date2022-08-31 17:37:59 UTC
Metabolite IDMMDBc0029958
Metabolite Identification
Common Name1-Hydroxymethylnaphthalene
Description1-hydroxymethylnaphthalene 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:0x0000560be22487b0>

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
    2.1434    1.2375    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
    1.4289    0.8250    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    1.4289    2.4750    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be22487b0>

HMDB0060322
     RDKit          3D
1-Hydroxymethylnaphthalene
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.3769   -0.8716   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -1.2035   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.0489    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970    1.1661    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    2.2342    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    2.1015    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    0.9002    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.7821    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405   -0.4403   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -1.5094   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321   -1.4155   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -0.1883   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.6671    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -1.4799   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -2.1028    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    1.2536    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    3.2063    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    2.9367    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777    1.6020    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -0.5545   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385   -2.4788   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.2220   -0.5937 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
 12  7  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
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3D SDF for #<Metabolite:0x0000560be22487b0>

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
    2.1434    1.2375    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
    1.4289    0.8250    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    1.4289    2.4750    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029958

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1=CC=CC2=CC=CC=C12

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

> <INCHI_KEY>
PBLNHHSDYFYZNC-UHFFFAOYSA-N

> <FORMULA>
C11H10O

> <MOLECULAR_WEIGHT>
158.1965

> <EXACT_MASS>
158.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.550748185229054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
naphthalen-1-ylmethanol

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.1953728053333332

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.140903555932667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7371687846350516

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.3241

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-naphthalenemethanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560be22487b0>

HMDB0060322
     RDKit          3D
1-Hydroxymethylnaphthalene
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.3769   -0.8716   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -1.2035   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.0489    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970    1.1661    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    2.2342    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    2.1015    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    0.9002    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.7821    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405   -0.4403   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -1.5094   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321   -1.4155   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -0.1883   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.6671    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -1.4799   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -2.1028    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    1.2536    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    3.2063    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    2.9367    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777    1.6020    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -0.5545   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385   -2.4788   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.2220   -0.5937 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
 12  7  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
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PDB for #<Metabolite:0x0000560be22487b0>

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       4.001   2.310   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   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       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    7                                                       
CONECT    3    5    6                                                       
CONECT    4    1    9                                                       
CONECT    5    3    9                                                       
CONECT    6    3   10                                                       
CONECT    7    2   11                                                       
CONECT    8   10   12                                                       
CONECT    9    4    5   11                                                  
CONECT   10    6    8   11                                                  
CONECT   11    7    9   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:0x0000560be22487b0>

COMPND    HMDB0060322
HETATM    1  O1  UNL     1      -3.377  -0.872  -0.087  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.036  -1.203  -0.234  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.159  -0.049   0.030  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.697   1.166   0.372  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.860   2.234   0.615  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.495   2.101   0.519  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.034   0.900   0.180  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.406   0.782   0.088  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.941  -0.440  -0.256  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.097  -1.509  -0.499  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.732  -1.415  -0.413  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.207  -0.188  -0.068  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.943  -1.667   0.097  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.895  -1.480  -1.306  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.762  -2.103   0.351  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.766   1.254   0.443  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.270   3.206   0.888  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.168   2.937   0.708  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.078   1.602   0.273  1.00  0.00           H  
HETATM   20  H8  UNL     1       4.030  -0.555  -0.335  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.538  -2.479  -0.773  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.042  -2.222  -0.594  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   18
CONECT    7    8    8   12
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   12   22
END
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SMILES for #<Metabolite:0x0000560be22487b0>

OCC1=CC=CC2=CC=CC=C12
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INCHI for #<Metabolite:0x0000560be22487b0>

InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2
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SynonymsNot Available
Molecular FormulaC11H10O
Average Mass158.1965
Monoisotopic Mass158.073164942
IUPAC Namenaphthalen-1-ylmethanol
Traditional Name1-naphthalenemethanol
CAS Registry Number4780-79-4
SMILES
OCC1=CC=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2
InChI KeyPBLNHHSDYFYZNC-UHFFFAOYSA-N