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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:05:32 UTC

Update Date

2021-09-26 23:10:15 UTC

HMDB ID

HMDB0255452

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Naphthoxylactic acid

Description

Naphthoxylactic acid, also known as naphthoxylactate, 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 a small amount of articles have been published on Naphthoxylactic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Naphthoxylactic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Naphthoxylactic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0255452
     RDKit          3D
Naphthoxylactic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.2993   -1.9055   -1.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -0.9088   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826   -0.0864   -0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -0.5866   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    0.5173    0.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -0.5344   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -0.3894   -1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    0.4049   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    1.6686    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    2.4367    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    1.9176    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591    0.6663    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    0.1707    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977   -1.0865    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394   -1.8479   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -1.3380   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -0.0744   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    0.8410   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -1.4631    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695    0.3412    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -1.5347   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.2213   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    2.1136    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    3.4235    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    2.4973    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154    0.7648    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984   -1.4919    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -2.8302   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -1.9072   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 17 12  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END


  Mrv1652309112117052D          

 17 18  0  0  0  0            999 V2000
    0.7145   -3.7125    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
    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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   -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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   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
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255452

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(COC1=CC=CC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O4/c14-11(13(15)16)8-17-12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11,14H,8H2,(H,15,16)

> <INCHI_KEY>
CFQFHRDQYGTGFA-UHFFFAOYSA-N

> <FORMULA>
C13H12O4

> <MOLECULAR_WEIGHT>
232.235

> <EXACT_MASS>
232.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.436374398298614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(naphthalen-1-yloxy)propanoic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.8048888909999996

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.492715188379393

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.894520890237809

> <JCHEM_PKA_STRONGEST_BASIC>
-4.142999297012001

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
61.09360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(naphthalen-1-yloxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255452
     RDKit          3D
Naphthoxylactic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.2993   -1.9055   -1.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -0.9088   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826   -0.0864   -0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -0.5866   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    0.5173    0.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -0.5344   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -0.3894   -1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    0.4049   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    1.6686    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    2.4367    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    1.9176    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591    0.6663    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    0.1707    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977   -1.0865    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394   -1.8479   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -1.3380   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -0.0744   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    0.8410   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -1.4631    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695    0.3412    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -1.5347   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.2213   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    2.1136    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    3.4235    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    2.4973    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154    0.7648    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984   -1.4919    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -2.8302   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -1.9072   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 17 12  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -1.540   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  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0255452
HETATM    1  O1  UNL     1       4.299  -1.906  -1.625  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.231  -0.909  -0.873  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.283  -0.086  -0.532  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.879  -0.587  -0.295  1.00  0.00           C  
HETATM    5  O3  UNL     1       2.943   0.517   0.502  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.874  -0.534  -1.417  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.616  -0.389  -1.008  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.257   0.405  -0.392  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.014   1.669   0.117  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.991   2.437   0.748  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.252   1.918   0.871  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.559   0.666   0.385  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.862   0.171   0.530  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.098  -1.087   0.021  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.139  -1.848  -0.602  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.858  -1.338  -0.734  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.577  -0.074  -0.235  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.326   0.841  -0.954  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.638  -1.463   0.358  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.170   0.341   1.429  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.033  -1.535  -1.962  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.212   0.221  -2.202  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.974   2.114   0.013  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.713   3.424   1.121  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.020   2.497   1.356  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.615   0.765   1.017  1.00  0.00           H  
HETATM   27  H10 UNL     1      -5.098  -1.492   0.120  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.355  -2.830  -0.991  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.068  -1.907  -1.220  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5    6   19
CONECT    5   20
CONECT    6    7   21   22
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   17
CONECT   13   14   26
CONECT   14   15   15   27
CONECT   15   16   28
CONECT   16   17   17   29
END

HMDB0255452
     RDKit          3D
Naphthoxylactic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.2993   -1.9055   -1.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -0.9088   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826   -0.0864   -0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -0.5866   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    0.5173    0.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -0.5344   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -0.3894   -1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    0.4049   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    1.6686    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    2.4367    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    1.9176    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591    0.6663    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    0.1707    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977   -1.0865    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394   -1.8479   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -1.3380   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -0.0744   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    0.8410   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -1.4631    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695    0.3412    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -1.5347   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.2213   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    2.1136    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    3.4235    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    2.4973    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154    0.7648    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984   -1.4919    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -2.8302   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -1.9072   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 17 12  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Naphthoxylactate	Generator
alpha-Naphthoxylactic acid	MeSH
Naphthoxylactic acid, (+-)-isomer	MeSH
Naphthoxylactic acid, (R)-isomer	MeSH
Naphthoxylactic acid, (S)-isomer	MeSH

Chemical Formula

C₁₃H₁₂O₄

Average Molecular Weight

232.235

Monoisotopic Molecular Weight

232.073558866

IUPAC Name

2-hydroxy-3-(naphthalen-1-yloxy)propanoic acid

Traditional Name

2-hydroxy-3-(naphthalen-1-yloxy)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(COC1=CC=CC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C13H12O4/c14-11(13(15)16)8-17-12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11,14H,8H2,(H,15,16)

InChI Key

CFQFHRDQYGTGFA-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
Alkyl aryl ether
Glyceric_acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	1.87	ALOGPS
logP	1.8	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.89	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	61.09 m³·mol⁻¹	ChemAxon
Polarizability	23.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	177.976	30932474
DeepCCS	[M+Na]+	153.655	30932474
AllCCS	[M+H]+	151.8	32859911
AllCCS	[M+H-H2O]+	147.9	32859911
AllCCS	[M+NH4]+	155.3	32859911
AllCCS	[M+Na]+	156.4	32859911
AllCCS	[M-H]-	152.9	32859911
AllCCS	[M+Na-2H]-	152.7	32859911
AllCCS	[M+HCOO]-	152.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Naphthoxylactic acid	OC(COC1=CC=CC2=CC=CC=C12)C(O)=O	3674.4	Standard polar	33892256
Naphthoxylactic acid	OC(COC1=CC=CC2=CC=CC=C12)C(O)=O	2049.7	Standard non polar	33892256
Naphthoxylactic acid	OC(COC1=CC=CC2=CC=CC=C12)C(O)=O	2164.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Naphthoxylactic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5910000000-788f73fc86cba34c356c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naphthoxylactic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naphthoxylactic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naphthoxylactic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naphthoxylactic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naphthoxylactic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naphthoxylactic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naphthoxylactic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

103139

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

115274

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Naphthoxylactic acid (HMDB0255452)

MOL for HMDB0255452 (Naphthoxylactic acid)

3D MOL for HMDB0255452 (Naphthoxylactic acid)

3D SDF for HMDB0255452 (Naphthoxylactic acid)

3D-SDF for HMDB0255452 (Naphthoxylactic acid)

PDB for HMDB0255452 (Naphthoxylactic acid)

3D PDB for HMDB0255452 (Naphthoxylactic acid)

SMILES for HMDB0255452 (Naphthoxylactic acid)

INCHI for HMDB0255452 (Naphthoxylactic acid)

Structure for HMDB0255452 (Naphthoxylactic acid)

3D Structure for HMDB0255452 (Naphthoxylactic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra