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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:19 UTC

Update Date

2022-03-07 02:53:26 UTC

HMDB ID

HMDB0032709

Secondary Accession Numbers

HMDB32709

Metabolite Identification

Common Name

Ethyl 1-naphthylacetic acid

Description

Ethyl 1-naphthylacetic acid, also known as ethyl 1-naphthaleneacetate, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on Ethyl 1-naphthylacetic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032709
     RDKit          3D
Ethyl 1-naphthylacetic acid
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.9516   -0.4419    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748   -1.3967   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -0.6903   -0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -0.1969    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -0.4070    1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    0.5455   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -0.1819    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -1.5109    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -2.0738    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -1.3792    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.0382   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    0.7080   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003    2.0715   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    2.6740   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345    1.9092   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    0.5553   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -0.8981    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -0.0520   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406    0.4428    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -2.3018    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -1.6774   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    0.9843   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.4147    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -2.0787    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -3.1359    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877   -1.9111    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465    0.2529   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    2.6690   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    3.7307   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    2.4138   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  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 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END


  Mrv0541 05061306392D          

 16 17  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    4.1250    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
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16  2  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032709

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O2/c1-2-16-14(15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,2,10H2,1H3

> <INCHI_KEY>
XIDPSKQLXKCVQN-UHFFFAOYSA-N

> <FORMULA>
C14H14O2

> <MOLECULAR_WEIGHT>
214.2598

> <EXACT_MASS>
214.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.595736066387634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(naphthalen-1-yl)acetate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.103172872666666

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.085835729740879

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.33350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-(naphthalen-1-yl)acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032709
     RDKit          3D
Ethyl 1-naphthylacetic acid
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.9516   -0.4419    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748   -1.3967   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -0.6903   -0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -0.1969    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -0.4070    1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    0.5455   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -0.1819    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -1.5109    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -2.0738    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -1.3792    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.0382   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    0.7080   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003    2.0715   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    2.6740   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345    1.9092   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    0.5553   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -0.8981    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -0.0520   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406    0.4428    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -2.3018    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -1.6774   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    0.9843   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.4147    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -2.0787    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -3.1359    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877   -1.9111    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465    0.2529   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    2.6690   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    3.7307   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    2.4138   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  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 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   16                                                       
CONECT    3    4    6                                                       
CONECT    4    3    9                                                       
CONECT    5    7    8                                                       
CONECT    6    3   11                                                       
CONECT    7    5   11                                                       
CONECT    8    5   12                                                       
CONECT    9    4   13                                                       
CONECT   10   12   14                                                       
CONECT   11    6    7   13                                                  
CONECT   12    8   10   13                                                  
CONECT   13    9   11   12                                                  
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16    2   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0032709
HETATM    1  C1  UNL     1       4.952  -0.442   0.579  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.075  -1.397  -0.247  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.901  -0.690  -0.632  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.949  -0.197   0.232  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.139  -0.407   1.469  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.742   0.546  -0.151  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.520  -0.182   0.015  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.622  -1.511   0.314  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.883  -2.074   0.413  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.052  -1.379   0.229  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.934  -0.038  -0.071  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.076   0.708  -0.265  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.000   2.071  -0.571  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.763   2.674  -0.677  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.634   1.909  -0.481  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.690   0.555  -0.178  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.312  -0.898   1.513  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.785  -0.052  -0.078  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.341   0.443   0.841  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.788  -2.302   0.354  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.660  -1.677  -1.146  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.765   0.984  -1.173  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.681   1.415   0.575  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.279  -2.079   0.463  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.966  -3.136   0.654  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.988  -1.911   0.325  1.00  0.00           H  
HETATM   27  H11 UNL     1      -5.047   0.253  -0.185  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.882   2.669  -0.727  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.640   3.731  -0.914  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.671   2.414  -0.574  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   22   23
CONECT    7    8    8   16
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12   12   16
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15   29
CONECT   15   16   16   30
END

HMDB0032709
     RDKit          3D
Ethyl 1-naphthylacetic acid
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.9516   -0.4419    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748   -1.3967   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -0.6903   -0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -0.1969    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -0.4070    1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    0.5455   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -0.1819    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -1.5109    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -2.0738    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -1.3792    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.0382   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    0.7080   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003    2.0715   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    2.6740   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345    1.9092   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    0.5553   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -0.8981    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -0.0520   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406    0.4428    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -2.3018    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -1.6774   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    0.9843   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.4147    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -2.0787    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -3.1359    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877   -1.9111    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465    0.2529   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    2.6690   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    3.7307   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    2.4138   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  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 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 1-naphthylacetate	Generator
1-Naphthaleneacetic acid, ethyl ester	HMDB
1-Naphththaleneacetic acid, ethyl ester	HMDB
1-Naphthylacetic acid ethyl ester	HMDB
2-(1-Naphthyl)acetic acid ethyl ester	HMDB
alpha-Naphthaleneacetic acid, ethyl ester	HMDB
Ethyl 1-naphthaleneacetate	HMDB
Ethyl naphthaleneacetate	HMDB
Ethyl 2-(naphthalen-1-yl)acetic acid	HMDB

Chemical Formula

C₁₄H₁₄O₂

Average Molecular Weight

214.2598

Monoisotopic Molecular Weight

214.099379692

IUPAC Name

ethyl 2-(naphthalen-1-yl)acetate

Traditional Name

ethyl 2-(naphthalen-1-yl)acetate

CAS Registry Number

2122-70-5

SMILES

CCOC(=O)CC1=CC=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C14H14O2/c1-2-16-14(15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,2,10H2,1H3

InChI Key

XIDPSKQLXKCVQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032709)
Cell membrane (HMDB: HMDB0032709)

Source

Endogenous

Endogenous (HMDB: HMDB0032709)

Exogenous

Food

Food (HMDB: HMDB0032709)

Exogenous (HMDB: HMDB0032709)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	88.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	3.39	ALOGPS
logP	3.1	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	63.33 m³·mol⁻¹	ChemAxon
Polarizability	23.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	149.876	31661259
DarkChem	[M-H]-	148.114	31661259
DeepCCS	[M-2H]-	179.282	30932474
DeepCCS	[M+Na]+	154.918	30932474
AllCCS	[M+H]+	147.5	32859911
AllCCS	[M+H-H2O]+	143.4	32859911
AllCCS	[M+NH4]+	151.3	32859911
AllCCS	[M+Na]+	152.4	32859911
AllCCS	[M-H]-	152.3	32859911
AllCCS	[M+Na-2H]-	152.2	32859911
AllCCS	[M+HCOO]-	152.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.43 minutes	32390414
Predicted by Siyang on May 30, 2022	17.2025 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.5 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2426.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	589.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	341.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	270.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	768.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	790.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1337.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	657.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1780.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	439.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	462.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	450.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	480.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 1-naphthylacetic acid	CCOC(=O)CC1=CC=CC2=CC=CC=C12	2560.9	Standard polar	33892256
Ethyl 1-naphthylacetic acid	CCOC(=O)CC1=CC=CC2=CC=CC=C12	1604.0	Standard non polar	33892256
Ethyl 1-naphthylacetic acid	CCOC(=O)CC1=CC=CC2=CC=CC=C12	1780.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Ethyl 1-naphthylacetic acid EI-B (Non-derivatized)	splash10-0006-1930000000-28e2d7db8a4690dbdc6c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl 1-naphthylacetic acid EI-B (Non-derivatized)	splash10-0006-1930000000-28e2d7db8a4690dbdc6c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 1-naphthylacetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1900000000-388a31cdfd9e1a4c082d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 1-naphthylacetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 1-naphthylacetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 10V, Positive-QTOF	splash10-014i-1690000000-60010186d7b8a6808238	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 20V, Positive-QTOF	splash10-014i-2920000000-65bd3146a7f9d6cf84f1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 40V, Positive-QTOF	splash10-00ou-2900000000-eb071fcbb8ef5edfc9cb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 10V, Negative-QTOF	splash10-03xr-1890000000-10a2249e398bd99db33a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 20V, Negative-QTOF	splash10-02t9-3920000000-29f081bb8110d1e188bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 40V, Negative-QTOF	splash10-014l-3900000000-45ad2610e51af0abdbfe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 10V, Positive-QTOF	splash10-014l-0890000000-c584d2a820e165c5c967	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 20V, Positive-QTOF	splash10-00kf-0910000000-ad79b0534804b19e0352	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 40V, Positive-QTOF	splash10-002f-4900000000-7392fea56287c9d3257b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 10V, Negative-QTOF	splash10-03di-0090000000-17511b4f1d85231e4b26	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 20V, Negative-QTOF	splash10-014l-0900000000-3a3331c4827a46796538	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 40V, Negative-QTOF	splash10-0006-1900000000-336f96f5f7d6e5ec27ea	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010670

KNApSAcK ID

Not Available

Chemspider ID

56212

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62428

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ethyl 1-naphthylacetic acid (HMDB0032709)

MOL for HMDB0032709 (Ethyl 1-naphthylacetic acid)

3D MOL for HMDB0032709 (Ethyl 1-naphthylacetic acid)

3D SDF for HMDB0032709 (Ethyl 1-naphthylacetic acid)

3D-SDF for HMDB0032709 (Ethyl 1-naphthylacetic acid)

PDB for HMDB0032709 (Ethyl 1-naphthylacetic acid)

3D PDB for HMDB0032709 (Ethyl 1-naphthylacetic acid)

SMILES for HMDB0032709 (Ethyl 1-naphthylacetic acid)

INCHI for HMDB0032709 (Ethyl 1-naphthylacetic acid)

Structure for HMDB0032709 (Ethyl 1-naphthylacetic acid)

3D Structure for HMDB0032709 (Ethyl 1-naphthylacetic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra