Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:05:19 UTC

Update Date

2021-09-26 23:17:56 UTC

HMDB ID

HMDB0260027

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Zinquin

Description

Zinquin belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Based on a literature review very few articles have been published on Zinquin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Zinquin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Zinquin 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

  Mrv1652309122101052D          

 27 29  0  0  0  0            999 V2000
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -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
    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
   -0.7145   -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 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 13 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0260027
     RDKit          3D
Zinquin
 45 47  0  0  0  0  0  0  0  0999 V2000
    4.1620   -3.7453    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -2.3593    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -2.0980    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -0.8259    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.2284    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    1.8031    0.8350 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3378    1.9206    2.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    2.8548    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    2.1465   -0.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.3668   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    0.0160   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -0.6654   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.0283   -0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -2.7161   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -4.1571   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -4.9365   -1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -4.6217   -1.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -0.0588   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    1.3007   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    1.9518    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745    3.3018    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884    3.9976    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    5.4585    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    3.3456    0.2528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    2.0062   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -0.0284   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -1.3086   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -4.4069   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.7386   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779   -4.0627    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -2.9310    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.6704    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    2.9463   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -0.5203   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -2.6565   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -2.2355   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -5.2788   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.5489   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521    1.3871    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919    3.8495    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147    5.5672    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    5.9802    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8692    5.8728    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    0.7944   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -1.4968   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 25 10  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  9 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  0
M  END

  Mrv1652309122101052D          

 27 29  0  0  0  0            999 V2000
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -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
    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
   -0.7145   -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 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 13 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260027

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC1=C2N=C(C)C=CC2=CC(OCC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O5S/c1-12-3-7-16(8-4-12)27(24,25)21-17-10-15(26-11-18(22)23)9-14-6-5-13(2)20-19(14)17/h3-10,21H,11H2,1-2H3,(H,22,23)

> <INCHI_KEY>
CGNKOBNGEFZRQU-UHFFFAOYSA-N

> <FORMULA>
C19H18N2O5S

> <MOLECULAR_WEIGHT>
386.42

> <EXACT_MASS>
386.093642862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.6552518101245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-methyl-8-(4-methylbenzenesulfonamido)quinolin-6-yl]oxy}acetic acid

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
1.0168362145696224

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.992191921923945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8351287811998978

> <JCHEM_PKA_STRONGEST_BASIC>
4.372525578053019

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
98.992

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[2-methyl-8-(4-methylbenzenesulfonamido)quinolin-6-yl]oxy}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260027
     RDKit          3D
Zinquin
 45 47  0  0  0  0  0  0  0  0999 V2000
    4.1620   -3.7453    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -2.3593    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -2.0980    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -0.8259    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.2284    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    1.8031    0.8350 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3378    1.9206    2.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    2.8548    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    2.1465   -0.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.3668   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    0.0160   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -0.6654   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.0283   -0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -2.7161   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -4.1571   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -4.9365   -1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -4.6217   -1.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -0.0588   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    1.3007   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    1.9518    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745    3.3018    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884    3.9976    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    5.4585    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    3.3456    0.2528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    2.0062   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -0.0284   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -1.3086   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -4.4069   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.7386   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779   -4.0627    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -2.9310    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.6704    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    2.9463   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -0.5203   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -2.6565   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -2.2355   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -5.2788   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.5489   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521    1.3871    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919    3.8495    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147    5.5672    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    5.9802    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8692    5.8728    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    0.7944   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -1.4968   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 25 10  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  9 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       1.334  -5.390   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       2.104  -4.056   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.564  -6.724   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   14   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   13                                                       
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0260027
HETATM    1  C1  UNL     1       4.162  -3.745   0.023  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.609  -2.359   0.215  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.709  -2.098   1.227  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.204  -0.826   1.400  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.577   0.228   0.573  1.00  0.00           C  
HETATM    6  S1  UNL     1       1.914   1.803   0.835  1.00  0.00           S  
HETATM    7  O1  UNL     1       1.338   1.921   2.246  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.007   2.855   0.753  1.00  0.00           O  
HETATM    9  N1  UNL     1       0.636   2.146  -0.234  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.545   1.367  -0.244  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.540   0.016  -0.504  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.748  -0.665  -0.516  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.751  -2.028  -0.777  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.525  -2.716  -1.029  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.782  -4.157  -1.280  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.160  -4.937  -1.521  1.00  0.00           O  
HETATM   17  O5  UNL     1      -2.097  -4.622  -1.239  1.00  0.00           O  
HETATM   18  C11 UNL     1      -2.942  -0.059  -0.282  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.934   1.301  -0.023  1.00  0.00           C  
HETATM   20  C13 UNL     1      -4.142   1.952   0.220  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.075   3.302   0.472  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.888   3.998   0.490  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.852   5.459   0.766  1.00  0.00           C  
HETATM   24  N2  UNL     1      -1.746   3.346   0.253  1.00  0.00           N  
HETATM   25  C17 UNL     1      -1.763   2.006  -0.002  1.00  0.00           C  
HETATM   26  C18 UNL     1       3.477  -0.028  -0.439  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.976  -1.309  -0.602  1.00  0.00           C  
HETATM   28  H1  UNL     1       3.302  -4.407  -0.221  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.908  -3.739  -0.770  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.678  -4.063   0.968  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.431  -2.931   1.858  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.506  -0.670   2.200  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.663   2.946  -0.931  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.378  -0.520  -0.712  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.061  -2.656  -0.085  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.008  -2.236  -1.875  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.418  -5.279  -1.925  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.900  -0.549  -0.282  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.052   1.387   0.201  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.992   3.849   0.667  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.515   5.567   1.834  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.086   5.980   0.161  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.869   5.873   0.623  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.769   0.794  -1.085  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.688  -1.497  -1.409  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   27
CONECT    3    4   31
CONECT    4    5    5   32
CONECT    5    6   26
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   33
CONECT   10   11   11   25
CONECT   11   12   34
CONECT   12   13   18   18
CONECT   13   14
CONECT   14   15   35   36
CONECT   15   16   16   17
CONECT   17   37
CONECT   18   19   38
CONECT   19   20   20   25
CONECT   20   21   39
CONECT   21   22   22   40
CONECT   22   23   24
CONECT   23   41   42   43
CONECT   24   25   25
CONECT   26   27   27   44
CONECT   27   45
END

HMDB0260027
     RDKit          3D
Zinquin
 45 47  0  0  0  0  0  0  0  0999 V2000
    4.1620   -3.7453    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -2.3593    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -2.0980    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -0.8259    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.2284    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    1.8031    0.8350 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3378    1.9206    2.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    2.8548    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    2.1465   -0.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.3668   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    0.0160   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -0.6654   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.0283   -0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -2.7161   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -4.1571   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -4.9365   -1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -4.6217   -1.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -0.0588   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    1.3007   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    1.9518    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745    3.3018    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884    3.9976    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    5.4585    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    3.3456    0.2528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    2.0062   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -0.0284   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -1.3086   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -4.4069   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.7386   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779   -4.0627    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -2.9310    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.6704    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    2.9463   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -0.5203   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -2.6565   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -2.2355   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -5.2788   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.5489   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521    1.3871    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919    3.8495    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147    5.5672    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    5.9802    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8692    5.8728    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    0.7944   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -1.4968   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 25 10  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  9 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[2-methyl-8-(4-methylbenzenesulfonamido)quinolin-6-yl]oxy}acetate	HMDB
2-{[2-methyl-8-(4-methylbenzenesulphonamido)quinolin-6-yl]oxy}acetate	HMDB
2-{[2-methyl-8-(4-methylbenzenesulphonamido)quinolin-6-yl]oxy}acetic acid	HMDB
(2-Methyl-8-p-toluenesulfonamido-6-quinolyloxy)acetic acid	HMDB
Ethyl (2-methyl-8-p-toluenesulfonamido-6-quinolyloxy)acetate	HMDB

Chemical Formula

C₁₉H₁₈N₂O₅S

Average Molecular Weight

386.42

Monoisotopic Molecular Weight

386.093642862

IUPAC Name

2-{[2-methyl-8-(4-methylbenzenesulfonamido)quinolin-6-yl]oxy}acetic acid

Traditional Name

{[2-methyl-8-(4-methylbenzenesulfonamido)quinolin-6-yl]oxy}acetic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC1=C2N=C(C)C=CC2=CC(OCC(O)=O)=C1

InChI Identifier

InChI=1S/C19H18N2O5S/c1-12-3-7-16(8-4-12)27(24,25)21-17-10-15(26-11-18(22)23)9-14-6-5-13(2)20-19(14)17/h3-10,21H,11H2,1-2H3,(H,22,23)

InChI Key

CGNKOBNGEFZRQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Phenoxyacetate
P-toluenesulfonamide
Benzenesulfonamide
Quinoline
Sulfanilide
Tosyl compound
Benzenesulfonyl group
Alkyl aryl ether
Methylpyridine
Toluene
Pyridine
Organosulfonic acid amide
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.68	ALOGPS
logP	1.02	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	4.37	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.99 m³·mol⁻¹	ChemAxon
Polarizability	38.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	189.758	32859911
AllCCS	[M+H-H2O]+	186.887	32859911
AllCCS	[M+Na]+	193.167	32859911
AllCCS	[M+NH4]+	192.408	32859911
AllCCS	[M-H]-	187.875	32859911
AllCCS	[M+Na-2H]-	187.672	32859911
AllCCS	[M+HCOO]-	187.594	32859911
DeepCCS	[M+H]+	195.78	30932474
DeepCCS	[M-H]-	193.422	30932474
DeepCCS	[M-2H]-	226.767	30932474
DeepCCS	[M+Na]+	201.995	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zinquin	CC1=CC=C(C=C1)S(=O)(=O)NC1=C2N=C(C)C=CC2=CC(OCC(O)=O)=C1	5039.3	Standard polar	33892256
Zinquin	CC1=CC=C(C=C1)S(=O)(=O)NC1=C2N=C(C)C=CC2=CC(OCC(O)=O)=C1	3332.2	Standard non polar	33892256
Zinquin	CC1=CC=C(C=C1)S(=O)(=O)NC1=C2N=C(C)C=CC2=CC(OCC(O)=O)=C1	3436.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zinquin,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C2=CC(OCC(=O)O[Si](C)(C)C)=CC3=CC=C(C)N=C23)[Si](C)(C)C)C=C1	3168.6	Semi standard non polar	33892256
Zinquin,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C2=CC(OCC(=O)O[Si](C)(C)C)=CC3=CC=C(C)N=C23)[Si](C)(C)C)C=C1	3234.4	Standard non polar	33892256
Zinquin,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C2=CC(OCC(=O)O[Si](C)(C)C)=CC3=CC=C(C)N=C23)[Si](C)(C)C)C=C1	4264.9	Standard polar	33892256
Zinquin,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C2=CC(OCC(=O)O[Si](C)(C)C(C)(C)C)=CC3=CC=C(C)N=C23)[Si](C)(C)C(C)(C)C)C=C1	3733.7	Semi standard non polar	33892256
Zinquin,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C2=CC(OCC(=O)O[Si](C)(C)C(C)(C)C)=CC3=CC=C(C)N=C23)[Si](C)(C)C(C)(C)C)C=C1	3690.7	Standard non polar	33892256
Zinquin,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C2=CC(OCC(=O)O[Si](C)(C)C(C)(C)C)=CC3=CC=C(C)N=C23)[Si](C)(C)C(C)(C)C)C=C1	4285.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Zinquin GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-9753000000-7d10fb021cdd641af5ff	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinquin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinquin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinquin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinquin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinquin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

117318

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132933

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Zinquin (HMDB0260027)

MOL for HMDB0260027 (Zinquin)

3D MOL for HMDB0260027 (Zinquin)

3D SDF for HMDB0260027 (Zinquin)

3D-SDF for HMDB0260027 (Zinquin)

PDB for HMDB0260027 (Zinquin)

3D PDB for HMDB0260027 (Zinquin)

SMILES for HMDB0260027 (Zinquin)

INCHI for HMDB0260027 (Zinquin)

Structure for HMDB0260027 (Zinquin)

3D Structure for HMDB0260027 (Zinquin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra