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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:13 UTC

Update Date

2022-03-07 02:53:06 UTC

HMDB ID

HMDB0031754

Secondary Accession Numbers

HMDB31754

Metabolite Identification

Common Name

Nequinate

Description

Nequinate, also known as nequinic acid or methyl benzoquate, belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review a significant number of articles have been published on Nequinate.

Structure

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


  Mrv0541 05061306072D          

 27 29  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
   -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
   -2.1434   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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    1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 13  2  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  1  0  0  0  0
 23 13  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  2  0  0  0  0
 26  2  1  0  0  0  0
 26 22  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0031754
     RDKit          3D
Nequinate
 50 52  0  0  0  0  0  0  0  0999 V2000
   -1.2831    4.8175   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    3.5464   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    2.3126   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    2.2202    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    0.9764    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    1.0840    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -0.0019    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    0.1468    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    1.3076    0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166   -0.9657    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762   -0.8355    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187    0.2937    0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983   -1.9484    0.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177   -1.8402    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -2.1837    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -2.3140    0.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -1.2516    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -1.3688    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -0.2656    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -0.4118    0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -1.6701    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -1.5828    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596   -1.5367   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336   -1.4560   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900   -1.4249    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9464   -1.4701    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -1.5512    1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    5.6638   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    4.8583   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    4.9661   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871    3.5634   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    3.4834   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    2.3394   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987    1.4056   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    3.0690    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    2.0561    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    2.0593    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6163   -2.5707    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961   -2.1395   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5526   -0.7923    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168   -3.0580    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -3.2570    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -2.3832    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -2.1559    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -2.3605   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689   -1.5658   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788   -1.4180   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6875   -1.3609    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113   -1.4426    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689   -1.5860    2.5647 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19  5  1  0
 27 22  1  0
 17  7  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END


  Mrv0541 05061306072D          

 27 29  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
   -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
   -2.1434   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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    1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 13  2  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  1  0  0  0  0
 23 13  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  2  0  0  0  0
 26  2  1  0  0  0  0
 26 22  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031754

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=CC2=C(NC=C(C(=O)OC)C2=O)C=C1OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)

> <INCHI_KEY>
NNOPDLNHPOLRRE-UHFFFAOYSA-N

> <FORMULA>
C22H23NO4

> <MOLECULAR_WEIGHT>
365.4223

> <EXACT_MASS>
365.162708229

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.022653325368765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7-(benzyloxy)-6-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
5.330329666000001

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.153907867063633

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8400724661545276

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
105.78209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nequinate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031754
     RDKit          3D
Nequinate
 50 52  0  0  0  0  0  0  0  0999 V2000
   -1.2831    4.8175   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    3.5464   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    2.3126   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    2.2202    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    0.9764    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    1.0840    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -0.0019    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    0.1468    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    1.3076    0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166   -0.9657    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762   -0.8355    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187    0.2937    0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983   -1.9484    0.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177   -1.8402    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -2.1837    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -2.3140    0.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -1.2516    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -1.3688    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -0.2656    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -0.4118    0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -1.6701    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -1.5828    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596   -1.5367   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336   -1.4560   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900   -1.4249    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9464   -1.4701    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -1.5512    1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    5.6638   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    4.8583   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    4.9661   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871    3.5634   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    3.4834   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    2.3394   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987    1.4056   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    3.0690    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    2.0561    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    2.0593    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6163   -2.5707    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961   -2.1395   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5526   -0.7923    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168   -3.0580    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -3.2570    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -2.3832    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -2.1559    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -2.3605   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689   -1.5658   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788   -1.4180   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6875   -1.3609    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113   -1.4426    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689   -1.5860    2.5647 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19  5  1  0
 27 22  1  0
 17  7  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   4.620   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      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   26                                                            
CONECT    3    1    4                                                       
CONECT    4    3   10                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   15                                                       
CONECT    9    7   15                                                       
CONECT   10    4   16                                                       
CONECT   11   16   17                                                       
CONECT   12   19   20                                                       
CONECT   13   18   23                                                       
CONECT   14   15   27                                                       
CONECT   15    8    9   14                                                  
CONECT   16   10   11   20                                                  
CONECT   17   11   19   21                                                  
CONECT   18   13   21   22                                                  
CONECT   19   12   17   23                                                  
CONECT   20   12   16   27                                                  
CONECT   21   17   18   24                                                  
CONECT   22   18   25   26                                                  
CONECT   23   13   19                                                       
CONECT   24   21                                                            
CONECT   25   22                                                            
CONECT   26    2   22                                                       
CONECT   27   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0031754
HETATM    1  C1  UNL     1      -1.283   4.818  -1.254  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.049   3.546  -1.505  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.206   2.313  -1.285  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.676   2.220   0.119  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.130   0.976   0.207  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.495   1.084   0.195  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.331  -0.002   0.269  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.706   0.147   0.252  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.173   1.308   0.168  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.517  -0.966   0.326  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.976  -0.836   0.307  1.00  0.00           C  
HETATM   12  O2  UNL     1       6.519   0.294   0.225  1.00  0.00           O  
HETATM   13  O3  UNL     1       6.798  -1.948   0.379  1.00  0.00           O  
HETATM   14  C11 UNL     1       8.218  -1.840   0.362  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.892  -2.184   0.414  1.00  0.00           C  
HETATM   16  N1  UNL     1       2.557  -2.314   0.430  1.00  0.00           N  
HETATM   17  C13 UNL     1       1.750  -1.252   0.359  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.366  -1.369   0.372  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.443  -0.266   0.296  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.814  -0.412   0.310  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.405  -1.670   0.403  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.897  -1.583   0.393  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.560  -1.537  -0.808  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.934  -1.456  -0.822  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.590  -1.425   0.375  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.946  -1.470   1.585  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.562  -1.551   1.588  1.00  0.00           C  
HETATM   28  H1  UNL     1      -1.940   5.664  -1.541  1.00  0.00           H  
HETATM   29  H2  UNL     1      -0.397   4.858  -1.920  1.00  0.00           H  
HETATM   30  H3  UNL     1      -1.030   4.966  -0.185  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.387   3.563  -2.561  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.963   3.483  -0.883  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.340   2.339  -1.984  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.799   1.406  -1.515  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.068   3.069   0.425  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.559   2.056   0.790  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.974   2.059   0.125  1.00  0.00           H  
HETATM   38  H11 UNL     1       8.616  -2.571   1.076  1.00  0.00           H  
HETATM   39  H12 UNL     1       8.596  -2.140  -0.650  1.00  0.00           H  
HETATM   40  H13 UNL     1       8.553  -0.792   0.555  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.517  -3.058   0.472  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.104  -3.257   0.498  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.032  -2.383   0.445  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.088  -2.156   1.366  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.106  -2.361  -0.397  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.969  -1.566  -1.736  1.00  0.00           H  
HETATM   47  H20 UNL     1      -6.479  -1.418  -1.741  1.00  0.00           H  
HETATM   48  H21 UNL     1      -7.687  -1.361   0.422  1.00  0.00           H  
HETATM   49  H22 UNL     1      -6.511  -1.443   2.530  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.069  -1.586   2.565  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    6   19
CONECT    6    7   37
CONECT    7    8   17   17
CONECT    8    9    9   10
CONECT   10   11   15   15
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   38   39   40
CONECT   15   16   41
CONECT   16   17   42
CONECT   17   18
CONECT   18   19   19   43
CONECT   19   20
CONECT   20   21
CONECT   21   22   44   45
CONECT   22   23   23   27
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   26   48
CONECT   26   27   27   49
CONECT   27   50
END

HMDB0031754
     RDKit          3D
Nequinate
 50 52  0  0  0  0  0  0  0  0999 V2000
   -1.2831    4.8175   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    3.5464   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    2.3126   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    2.2202    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    0.9764    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    1.0840    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -0.0019    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    0.1468    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    1.3076    0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166   -0.9657    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762   -0.8355    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187    0.2937    0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983   -1.9484    0.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177   -1.8402    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -2.1837    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -2.3140    0.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -1.2516    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -1.3688    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -0.2656    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -0.4118    0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -1.6701    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -1.5828    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596   -1.5367   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336   -1.4560   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900   -1.4249    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9464   -1.4701    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -1.5512    1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    5.6638   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    4.8583   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    4.9661   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871    3.5634   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    3.4834   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    2.3394   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987    1.4056   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    3.0690    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    2.0561    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    2.0593    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6163   -2.5707    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961   -2.1395   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5526   -0.7923    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168   -3.0580    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -3.2570    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -2.3832    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -2.1559    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -2.3605   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689   -1.5658   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788   -1.4180   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6875   -1.3609    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113   -1.4426    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689   -1.5860    2.5647 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19  5  1  0
 27 22  1  0
 17  7  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Nequinic acid	Generator
Methyl benzoquate	HMDB
Neoquate	HMDB
AY-20385ici-55052nequinate	HMDB
Methyl benzoquic acid	HMDB
Neoquic acid	HMDB
AY-20385ici-55052nequinic acid	HMDB
AY 20385	HMDB
Methyl 6-butyl-1,4-dihydro-4-oxo-7-(phenylmethoxy)-3-quinolinecarboxylate, 9ci	HMDB
Methyl 7-(benzyloxy)-6-butyl-1,4-dihydro-4-oxo-3-quinolinecarboxylate, 8ci	HMDB
Methyl benzoquate, ban	HMDB
Nequinato	HMDB
Nequinatum	HMDB
Statyl	HMDB
Methylbenzoquate	HMDB
Methyl 7-(benzyloxy)-6-butyl-1,4-dihydro-4-oxo-3-quinolinecarboxylate	HMDB

Chemical Formula

C₂₂H₂₃NO₄

Average Molecular Weight

365.4223

Monoisotopic Molecular Weight

365.162708229

IUPAC Name

methyl 7-(benzyloxy)-6-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate

Traditional Name

nequinate

CAS Registry Number

13997-19-8

SMILES

CCCCC1=CC2=C(NC=C(C(=O)OC)C2=O)C=C1OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)

InChI Key

NNOPDLNHPOLRRE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031754)
Cell membrane (HMDB: HMDB0031754)

Source

Exogenous

Exogenous (HMDB: HMDB0031754)

Food

Food (HMDB: HMDB0031754)

Endogenous

Endogenous (HMDB: HMDB0031754)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0031754)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	287 - 288 °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	0.00076 g/L	ALOGPS
logP	4.34	ALOGPS
logP	5.33	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	6.15	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	105.78 m³·mol⁻¹	ChemAxon
Polarizability	41.02 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	187.377	31661259
DarkChem	[M-H]-	190.269	31661259
DeepCCS	[M+H]+	189.978	30932474
DeepCCS	[M-H]-	187.312	30932474
DeepCCS	[M-2H]-	221.912	30932474
DeepCCS	[M+Na]+	197.594	30932474
AllCCS	[M+H]+	188.9	32859911
AllCCS	[M+H-H2O]+	186.0	32859911
AllCCS	[M+NH4]+	191.6	32859911
AllCCS	[M+Na]+	192.4	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	192.1	32859911
AllCCS	[M+HCOO]-	192.3	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.	10.29 minutes	32390414
Predicted by Siyang on May 30, 2022	16.7399 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.35 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2957.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	414.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	206.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	210.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	783.0 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	999.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1505.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	644.7 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	1875.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	506.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	529.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	271.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	295.8 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	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nequinate	CCCCC1=CC2=C(NC=C(C(=O)OC)C2=O)C=C1OCC1=CC=CC=C1	3962.8	Standard polar	33892256
Nequinate	CCCCC1=CC2=C(NC=C(C(=O)OC)C2=O)C=C1OCC1=CC=CC=C1	3028.3	Standard non polar	33892256
Nequinate	CCCCC1=CC2=C(NC=C(C(=O)OC)C2=O)C=C1OCC1=CC=CC=C1	3506.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nequinate,1TMS,isomer #1	CCCCC1=CC2=C(C=C1OCC1=CC=CC=C1)N([Si](C)(C)C)C=C(C(=O)OC)C2=O	3069.3	Semi standard non polar	33892256
Nequinate,1TMS,isomer #1	CCCCC1=CC2=C(C=C1OCC1=CC=CC=C1)N([Si](C)(C)C)C=C(C(=O)OC)C2=O	3127.4	Standard non polar	33892256
Nequinate,1TBDMS,isomer #1	CCCCC1=CC2=C(C=C1OCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)C=C(C(=O)OC)C2=O	3226.7	Semi standard non polar	33892256
Nequinate,1TBDMS,isomer #1	CCCCC1=CC2=C(C=C1OCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)C=C(C(=O)OC)C2=O	3277.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nequinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9026000000-e1ea082463dac513c2b8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nequinate 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 - Nequinate 10V, Positive-QTOF	splash10-014i-1009000000-7d1416127f7d953a1799	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nequinate 20V, Positive-QTOF	splash10-052f-9028000000-10c2406f1c0aec7e026b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nequinate 40V, Positive-QTOF	splash10-0006-9110000000-5021f3cbdaa1afbdad9d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nequinate 10V, Negative-QTOF	splash10-03di-0019000000-d62b7a636ef0b9e518f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nequinate 20V, Negative-QTOF	splash10-03di-2069000000-f8fda0433a437e68994b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nequinate 40V, Negative-QTOF	splash10-01t9-9470000000-cc0fa9d968ee293dd882	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nequinate 10V, Positive-QTOF	splash10-00lr-0009000000-56480aae50958fb38b57	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nequinate 20V, Positive-QTOF	splash10-000x-1096000000-e33911d4fef61076c21c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nequinate 40V, Positive-QTOF	splash10-0006-8091000000-78a09f01b56924a5b2f8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nequinate 10V, Negative-QTOF	splash10-03di-0009000000-660cf20adba96da07e2f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nequinate 20V, Negative-QTOF	splash10-03di-1093000000-0209e9594e938a33f3c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nequinate 40V, Negative-QTOF	splash10-03di-0090000000-faf1ce829a75b66df84c	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

DB11433

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008423

KNApSAcK ID

Not Available

Chemspider ID

24579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

26383

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 Nequinate (HMDB0031754)

MOL for HMDB0031754 (Nequinate)

3D MOL for HMDB0031754 (Nequinate)

3D SDF for HMDB0031754 (Nequinate)

3D-SDF for HMDB0031754 (Nequinate)

PDB for HMDB0031754 (Nequinate)

3D PDB for HMDB0031754 (Nequinate)

SMILES for HMDB0031754 (Nequinate)

INCHI for HMDB0031754 (Nequinate)

Structure for HMDB0031754 (Nequinate)

3D Structure for HMDB0031754 (Nequinate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra