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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:40:21 UTC

Update Date

2021-09-26 22:59:53 UTC

HMDB ID

HMDB0249179

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid

Description

2-[[3-(2-naphthalenyl)-1-oxobut-2-enyl]amino]benzoic acid belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review very few articles have been published on 2-[[3-(2-naphthalenyl)-1-oxobut-2-enyl]amino]benzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (e)-2-(3-(naphthalen-2-yl)but-2-enamido)benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic 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


  Mrv1652309112105402D          

 25 27  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.7145    2.0625    0.0000 N   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
   -2.1434    2.0625    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
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
   -0.7145    3.7125    0.0000 C   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
   -0.7145    4.5375    0.0000 O   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  4  6  1  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
M  END

HMDB0249179
     RDKit          3D
(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid
 42 44  0  0  0  0  0  0  0  0999 V2000
    0.1268    1.3443    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -0.0511   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -1.0616   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.1697    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -2.4228    0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -0.2008    0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -0.4888    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -1.6837   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9393   -1.9241   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8241   -0.9630    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3079    0.2268    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    0.4914    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    1.7683    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    2.6158    1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    2.1983    1.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -0.2605   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -1.5280    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -1.7214   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -0.6572   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   -0.8290   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    0.2524   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    1.5118   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    1.6463   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    0.5992   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.8204   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    1.6932   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869    1.3708    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    2.0870    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -2.0709   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    0.7963    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353   -2.4826   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233   -2.8917   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9097   -1.1524    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0024    1.0061    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    3.1144    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -2.3977    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324   -2.7034    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419   -1.8127   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1384    0.1325   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1830    2.3389   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    2.6355   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    1.8230   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  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
 13 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 12  7  1  0
 25 16  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
M  END


  Mrv1652309112105402D          

 25 27  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.7145    2.0625    0.0000 N   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
   -2.1434    2.0625    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
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
   -0.7145    3.7125    0.0000 C   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
   -0.7145    4.5375    0.0000 O   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  4  6  1  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249179

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=CC(=O)NC1=CC=CC=C1C(O)=O)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
PGFQXGLPJUCTOI-UHFFFAOYSA-N

> <FORMULA>
C21H17NO3

> <MOLECULAR_WEIGHT>
331.371

> <EXACT_MASS>
331.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.979140354128916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(naphthalen-2-yl)but-2-enamido]benzoic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
5.166842427333334

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.317864086917321

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5528023340738697

> <JCHEM_PKA_STRONGEST_BASIC>
-1.793216279985848

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
99.32560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(naphthalen-2-yl)but-2-enamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249179
     RDKit          3D
(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid
 42 44  0  0  0  0  0  0  0  0999 V2000
    0.1268    1.3443    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -0.0511   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -1.0616   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.1697    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -2.4228    0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -0.2008    0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -0.4888    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -1.6837   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9393   -1.9241   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8241   -0.9630    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3079    0.2268    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    0.4914    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    1.7683    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    2.6158    1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    2.1983    1.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -0.2605   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -1.5280    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -1.7214   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -0.6572   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   -0.8290   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    0.2524   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    1.5118   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    1.6463   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    0.5992   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.8204   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    1.6932   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869    1.3708    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    2.0870    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -2.0709   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    0.7963    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353   -2.4826   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233   -2.8917   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9097   -1.1524    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0024    1.0061    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    3.1144    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -2.3977    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324   -2.7034    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419   -1.8127   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1384    0.1325   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1830    2.3389   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    2.6355   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    1.8230   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  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
 13 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 12  7  1  0
 25 16  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.667   4.620   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   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    2   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   16                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0249179
HETATM    1  C1  UNL     1       0.127   1.344   0.051  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.621  -0.051  -0.026  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.196  -1.062  -0.019  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.626  -1.170   0.049  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.021  -2.423   0.054  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.616  -0.201   0.106  1.00  0.00           N  
HETATM    7  C5  UNL     1      -4.014  -0.489   0.161  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.560  -1.684  -0.252  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.939  -1.924  -0.277  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.824  -0.963   0.116  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.308   0.227   0.529  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.927   0.491   0.564  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.472   1.768   1.077  1.00  0.00           C  
HETATM   14  O2  UNL     1      -5.399   2.616   1.410  1.00  0.00           O  
HETATM   15  O3  UNL     1      -3.205   2.198   1.259  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.102  -0.260  -0.078  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.622  -1.528   0.060  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.011  -1.721  -0.034  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.841  -0.657  -0.262  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.225  -0.829  -0.359  1.00  0.00           C  
HETATM   21  C17 UNL     1       7.059   0.252  -0.589  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.513   1.512  -0.724  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.164   1.646  -0.625  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.300   0.599  -0.397  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.920   0.820  -0.308  1.00  0.00           C  
HETATM   26  H1  UNL     1      -0.453   1.693  -0.788  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.487   1.371   1.004  1.00  0.00           H  
HETATM   28  H3  UNL     1       0.938   2.087   0.304  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.305  -2.071  -0.099  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.349   0.796   0.062  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.935  -2.483  -0.598  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.323  -2.892  -0.614  1.00  0.00           H  
HETATM   33  H8  UNL     1      -7.910  -1.152   0.096  1.00  0.00           H  
HETATM   34  H9  UNL     1      -7.002   1.006   0.846  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.918   3.114   0.970  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.030  -2.398   0.251  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.432  -2.703   0.071  1.00  0.00           H  
HETATM   38  H13 UNL     1       6.642  -1.813  -0.252  1.00  0.00           H  
HETATM   39  H14 UNL     1       8.138   0.132  -0.666  1.00  0.00           H  
HETATM   40  H15 UNL     1       7.183   2.339  -0.903  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.726   2.636  -0.730  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.583   1.823  -0.439  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   16
CONECT    3    4   29
CONECT    4    5    5    6
CONECT    6    7   30
CONECT    7    8    8   12
CONECT    8    9   31
CONECT    9   10   10   32
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   35
CONECT   16   17   17   25
CONECT   17   18   36
CONECT   18   19   19   37
CONECT   19   20   24
CONECT   20   21   21   38
CONECT   21   22   39
CONECT   22   23   23   40
CONECT   23   24   41
CONECT   24   25   25
CONECT   25   42
END

HMDB0249179
     RDKit          3D
(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid
 42 44  0  0  0  0  0  0  0  0999 V2000
    0.1268    1.3443    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -0.0511   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -1.0616   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.1697    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -2.4228    0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -0.2008    0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -0.4888    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -1.6837   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9393   -1.9241   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8241   -0.9630    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3079    0.2268    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    0.4914    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    1.7683    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    2.6158    1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    2.1983    1.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -0.2605   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -1.5280    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -1.7214   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -0.6572   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   -0.8290   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    0.2524   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    1.5118   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    1.6463   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    0.5992   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.8204   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    1.6932   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869    1.3708    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    2.0870    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -2.0709   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    0.7963    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353   -2.4826   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233   -2.8917   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9097   -1.1524    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0024    1.0061    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    3.1144    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -2.3977    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324   -2.7034    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419   -1.8127   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1384    0.1325   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1830    2.3389   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    2.6355   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    1.8230   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  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
 13 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 12  7  1  0
 25 16  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[[3-(2-Naphthalenyl)-1-oxobut-2-enyl]amino]benzoate	Generator
(e)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoate	Generator

Chemical Formula

C₂₁H₁₇NO₃

Average Molecular Weight

331.371

Monoisotopic Molecular Weight

331.120843411

IUPAC Name

2-[3-(naphthalen-2-yl)but-2-enamido]benzoic acid

Traditional Name

2-[3-(naphthalen-2-yl)but-2-enamido]benzoic acid

CAS Registry Number

Not Available

SMILES

CC(=CC(=O)NC1=CC=CC=C1C(O)=O)C1=CC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)

InChI Key

PGFQXGLPJUCTOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Naphthalene
Benzoic acid
Anilide
Benzoyl
N-arylamide
Styrene
Vinylogous amide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	4.06	ALOGPS
logP	5.17	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.33 m³·mol⁻¹	ChemAxon
Polarizability	35.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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+H]+	178.552	30932474
DeepCCS	[M-H]-	176.194	30932474
DeepCCS	[M-2H]-	210.294	30932474
DeepCCS	[M+Na]+	185.541	30932474
AllCCS	[M+H]+	180.4	32859911
AllCCS	[M+H-H2O]+	177.0	32859911
AllCCS	[M+NH4]+	183.5	32859911
AllCCS	[M+Na]+	184.3	32859911
AllCCS	[M-H]-	181.8	32859911
AllCCS	[M+Na-2H]-	181.1	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid	CC(=CC(=O)NC1=CC=CC=C1C(O)=O)C1=CC2=CC=CC=C2C=C1	4756.9	Standard polar	33892256
(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid	CC(=CC(=O)NC1=CC=CC=C1C(O)=O)C1=CC2=CC=CC=C2C=C1	2727.1	Standard non polar	33892256
(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid	CC(=CC(=O)NC1=CC=CC=C1C(O)=O)C1=CC2=CC=CC=C2C=C1	3341.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid,2TMS,isomer #1	CC(=CC(=O)N(C1=CC=CC=C1C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1=CC=C2C=CC=CC2=C1	3039.4	Semi standard non polar	33892256
(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid,2TMS,isomer #1	CC(=CC(=O)N(C1=CC=CC=C1C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1=CC=C2C=CC=CC2=C1	3110.2	Standard non polar	33892256
(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid,2TMS,isomer #1	CC(=CC(=O)N(C1=CC=CC=C1C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1=CC=C2C=CC=CC2=C1	3692.0	Standard polar	33892256
(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid,2TBDMS,isomer #1	CC(=CC(=O)N(C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C2C=CC=CC2=C1	3516.4	Semi standard non polar	33892256
(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid,2TBDMS,isomer #1	CC(=CC(=O)N(C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C2C=CC=CC2=C1	3486.2	Standard non polar	33892256
(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid,2TBDMS,isomer #1	CC(=CC(=O)N(C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C2C=CC=CC2=C1	3806.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gw0-1934000000-9f5d43c73e36ff9877df	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid 10V, Positive-QTOF	splash10-03ea-0609000000-17daefa9f2dd72775c3c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid 20V, Positive-QTOF	splash10-014i-0900000000-b7b764646d1723f3726c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid 40V, Positive-QTOF	splash10-01b9-0900000000-4ff0fe3b34d7a348cf38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid 10V, Negative-QTOF	splash10-001i-1029000000-19120163016365bb67b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid 20V, Negative-QTOF	splash10-000i-3491000000-026381ee316b41482ebd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid 40V, Negative-QTOF	splash10-00xr-2590000000-0e91a4ce000e21bb61bf	2021-10-12	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

26539911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53440640

PDB ID

Not Available

ChEBI ID

94985

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 (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid (HMDB0249179)

MOL for HMDB0249179 ((E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid)

3D MOL for HMDB0249179 ((E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid)

3D SDF for HMDB0249179 ((E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid)

3D-SDF for HMDB0249179 ((E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid)

PDB for HMDB0249179 ((E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid)

3D PDB for HMDB0249179 ((E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid)

SMILES for HMDB0249179 ((E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid)

INCHI for HMDB0249179 ((E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid)

Structure for HMDB0249179 ((E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid)

3D Structure for HMDB0249179 ((E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra