Hmdb loader

Showing metabocard for 2-Naphthylacetic acid (HMDB0246987)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:00:26 UTC
Update Date2021-09-26 22:56:25 UTC
HMDB IDHMDB0246987
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Naphthylacetic acid
Description2-Naphthylacetic acid, also known as beta-naphthaleneacetate or 2-(2-naphthyl)acetate, 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 significant number of articles have been published on 2-Naphthylacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-naphthylacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Naphthylacetic 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246987 (2-Naphthylacetic acid)


  Mrv1652309112102002D          

 14 15  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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -1.6500    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246987 (2-Naphthylacetic acid)

HMDB0246987
     RDKit          3D
2-Naphthylacetic acid
 24 25  0  0  0  0  0  0  0  0999 V2000
    2.9124   -1.3163   -0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -0.1833   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -0.0156   -0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    1.0064   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    0.6155    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994    0.4578    1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931    0.0923    1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -0.1134    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -0.4838    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6002   -0.6795    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -0.5228   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.1572   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.0420   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505    0.4045   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    0.5308   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085    1.6766    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153    1.5312   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    0.6167    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -0.0388    2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -0.6019    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -0.9706    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -0.6780   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.0176   -2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    0.5281   -1.7680 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
  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 13  1  0
 13 14  2  0
 14  5  1  0
 13  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0246987 (2-Naphthylacetic acid)


  Mrv1652309112102002D          

 14 15  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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -1.6500    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246987

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)

> <INCHI_KEY>
VIBOGIYPPWLDTI-UHFFFAOYSA-N

> <FORMULA>
C12H10O2

> <MOLECULAR_WEIGHT>
186.21

> <EXACT_MASS>
186.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.720319015355773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(naphthalen-2-yl)acetic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.600470862

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.73926439434244

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
53.81580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-naphthaleneacetic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246987 (2-Naphthylacetic acid)

HMDB0246987
     RDKit          3D
2-Naphthylacetic acid
 24 25  0  0  0  0  0  0  0  0999 V2000
    2.9124   -1.3163   -0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -0.1833   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -0.0156   -0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    1.0064   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    0.6155    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994    0.4578    1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931    0.0923    1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -0.1134    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -0.4838    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6002   -0.6795    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -0.5228   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.1572   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.0420   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505    0.4045   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    0.5308   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085    1.6766    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153    1.5312   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    0.6167    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -0.0388    2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -0.6019    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -0.9706    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -0.6780   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.0176   -2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    0.5281   -1.7680 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
  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 13  1  0
 13 14  2  0
 14  5  1  0
 13  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0246987 (2-Naphthylacetic acid)

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  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    6   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
Download

3D PDB for HMDB0246987 (2-Naphthylacetic acid)

COMPND    HMDB0246987
HETATM    1  O1  UNL     1       2.912  -1.316  -0.146  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.402  -0.183  -0.314  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.720  -0.016  -0.673  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.551   1.006  -0.122  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.176   0.615   0.260  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.799   0.458   1.567  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.493   0.092   1.876  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.404  -0.113   0.861  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.722  -0.484   1.119  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.600  -0.679   0.080  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.228  -0.523  -1.230  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.930  -0.157  -1.508  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.036   0.042  -0.450  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.251   0.405  -0.727  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.972   0.531  -1.500  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.008   1.677   0.646  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.515   1.531  -1.113  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.506   0.617   2.368  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.813  -0.039   2.915  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.995  -0.602   2.159  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.635  -0.971   0.290  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.925  -0.678  -2.061  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.575  -0.018  -2.527  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.543   0.528  -1.768  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6    6   14
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   13
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13   23
CONECT   13   14   14
CONECT   14   24
END
Download

SMILES for HMDB0246987 (2-Naphthylacetic acid)

OC(=O)CC1=CC2=CC=CC=C2C=C1
Download

INCHI for HMDB0246987 (2-Naphthylacetic acid)

InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(2-Naphthyl)acetic acidChEBI
2-Naphthaleneacetic acidChEBI
beta-Naphthaleneacetic acidChEBI
beta-Naphthylacetic acidChEBI
2-(2-Naphthyl)acetateGenerator
2-NaphthaleneacetateGenerator
b-NaphthaleneacetateGenerator
b-Naphthaleneacetic acidGenerator
beta-NaphthaleneacetateGenerator
Β-naphthaleneacetateGenerator
Β-naphthaleneacetic acidGenerator
b-NaphthylacetateGenerator
b-Naphthylacetic acidGenerator
beta-NaphthylacetateGenerator
Β-naphthylacetateGenerator
Β-naphthylacetic acidGenerator
2-NaphthylacetateGenerator
2-Naphthylacetic acid, 14C-labeledHMDB
2-Naphthylacetic acid, sodium saltHMDB
Chemical FormulaC12H10O2
Average Molecular Weight186.21
Monoisotopic Molecular Weight186.068079562
IUPAC Name2-(naphthalen-2-yl)acetic acid
Traditional Nameβ-naphthaleneacetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=CC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)
InChI KeyVIBOGIYPPWLDTI-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.87ALOGPS
logP2.6ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)4.74ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.82 m³·mol⁻¹ChemAxon
Polarizability19.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+140.13230932474
DeepCCS[M-H]-137.73730932474
DeepCCS[M-2H]-172.58130932474
DeepCCS[M+Na]+147.0430932474
AllCCS[M+H]+139.932859911
AllCCS[M+H-H2O]+135.532859911
AllCCS[M+NH4]+143.932859911
AllCCS[M+Na]+145.132859911
AllCCS[M-H]-141.332859911
AllCCS[M+Na-2H]-141.432859911
AllCCS[M+HCOO]-141.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202213.4526 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.87 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1738.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid425.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid172.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid236.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid198.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid599.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid616.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)111.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid975.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid549.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1519.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid301.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid390.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate468.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA335.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water51.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Naphthylacetic acidOC(=O)CC1=CC2=CC=CC=C2C=C13333.1Standard polar33892256
2-Naphthylacetic acidOC(=O)CC1=CC2=CC=CC=C2C=C11766.1Standard non polar33892256
2-Naphthylacetic acidOC(=O)CC1=CC2=CC=CC=C2C=C11801.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Naphthylacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-0900000000-9c54f4a5e6f527aa80392021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Naphthylacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Naphthylacetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Naphthylacetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthylacetic acid 10V, Positive-QTOFsplash10-000f-0900000000-d9a987cfd280ec63136e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthylacetic acid 20V, Positive-QTOFsplash10-0006-0900000000-6f3b468968f3a69aff3d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthylacetic acid 40V, Positive-QTOFsplash10-0006-2900000000-7e21fcf67ad43ff1e16e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthylacetic acid 10V, Negative-QTOFsplash10-0006-0900000000-84dab5fd9e005e323db02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthylacetic acid 20V, Negative-QTOFsplash10-0006-0900000000-c6778a91ad179019a6d92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthylacetic acid 40V, Negative-QTOFsplash10-0006-0900000000-029e872317bf03eb73102021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10915
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Naphthaleneacetic acid
METLIN IDNot Available
PubChem Compound11393
PDB IDNot Available
ChEBI ID37837
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]