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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:31:20 UTC

Update Date

2021-09-26 23:12:53 UTC

HMDB ID

HMDB0256897

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid

Description

PSI-697 belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. Based on a literature review very few articles have been published on PSI-697. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(4-chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(h)quinoline-4-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic 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

  Mrv1652310201623372D          

 26 29  0  0  0  0            999 V2000
   -2.2539    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.4618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  9 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END

HMDB0256897
     RDKit          3D
2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxyli...
 44 47  0  0  0  0  0  0  0  0999 V2000
   -2.0737    4.0536   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    3.5020    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    4.3393    1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    2.1109    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    1.6138    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    2.5393    2.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    0.3055    1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -0.1820    2.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    0.0177    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.9219    2.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    1.1667    2.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    0.4526    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0861    0.7067    0.6105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -0.4707    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -0.6843    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.5550    0.6510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -0.1116   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -1.0464   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -0.6972   -1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    0.6362   -2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937    1.5856   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.2057   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -1.6112   -2.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -3.0419   -2.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -3.1807   -2.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -2.4506   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    5.1874    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    2.4978    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -1.2818    2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.2951    3.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    1.5111    3.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684    1.8916    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -1.0145   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919   -1.3950    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    0.9755   -2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    2.6074   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -1.3254   -3.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -1.4538   -3.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -3.2605   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -3.7587   -3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -2.8145   -3.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -4.2841   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -2.9364   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -2.5672   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  7 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 22  4  1  0
 15  9  1  0
 22 17  1  0
 26 18  1  0
  3 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 15 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
M  END

  Mrv1652310201623372D          

 26 29  0  0  0  0            999 V2000
   -2.2539    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.4618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  9 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256897

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C2C=CC3=C(CCCC3)C2=NC(CC2=CC=C(Cl)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)

> <INCHI_KEY>
DIEPFYNZGUUVHD-UHFFFAOYSA-N

> <FORMULA>
C21H18ClNO3

> <MOLECULAR_WEIGHT>
367.83

> <EXACT_MASS>
367.0975211

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.61720021691321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-chlorophenyl)methyl]-3-hydroxy-7H,8H,9H,10H-cyclohexa[h]quinoline-4-carboxylic acid

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.8644928585650185

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.875014215122786

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4571980520105647

> <JCHEM_PKA_STRONGEST_BASIC>
2.0651317433081178

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
100.81679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-chlorophenyl)methyl]-3-hydroxy-7H,8H,9H,10H-cyclohexa[h]quinoline-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256897
     RDKit          3D
2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxyli...
 44 47  0  0  0  0  0  0  0  0999 V2000
   -2.0737    4.0536   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    3.5020    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    4.3393    1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    2.1109    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    1.6138    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    2.5393    2.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    0.3055    1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -0.1820    2.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    0.0177    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.9219    2.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    1.1667    2.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    0.4526    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0861    0.7067    0.6105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -0.4707    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -0.6843    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.5550    0.6510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -0.1116   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -1.0464   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -0.6972   -1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    0.6362   -2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937    1.5856   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.2057   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -1.6112   -2.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -3.0419   -2.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -3.1807   -2.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -2.4506   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    5.1874    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    2.4978    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -1.2818    2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.2951    3.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    1.5111    3.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684    1.8916    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -1.0145   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919   -1.3950    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    0.9755   -2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    2.6074   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -1.3254   -3.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -1.4538   -3.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -3.2605   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -3.7587   -3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -2.8145   -3.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -4.2841   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -2.9364   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -2.5672   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  7 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 22  4  1  0
 15  9  1  0
 22 17  1  0
 26 18  1  0
  3 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 15 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      -4.207   3.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437   5.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.897   5.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127   3.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.897   2.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.437   2.461   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.207   1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.437  -0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.413  -4.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.183  -2.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.897  -0.206   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.183  -0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.493  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.207  -4.207   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.437  -5.541   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.747  -4.207   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.747  -1.540   0.000  0.00  0.00           O+0
HETATM   26 Cl   UNK     0      -1.127   6.462   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16    8                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   14                                                       
CONECT   22   10   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    9                                                            
CONECT   26    3                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0256897
HETATM    1  O1  UNL     1      -2.074   4.054  -0.205  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.256   3.502   0.527  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.574   4.339   1.445  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.937   2.111   0.533  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.029   1.614   1.436  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.595   2.539   2.252  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.389   0.306   1.510  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.420  -0.182   2.430  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.813   0.018   1.978  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.623   0.922   2.606  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.949   1.167   2.217  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.443   0.453   1.148  1.00  0.00           C  
HETATM   13 CL1  UNL     1       7.086   0.707   0.611  1.00  0.00          CL  
HETATM   14  C10 UNL     1       4.633  -0.471   0.498  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.339  -0.684   0.908  1.00  0.00           C  
HETATM   16  N1  UNL     1      -0.238  -0.555   0.651  1.00  0.00           N  
HETATM   17  C12 UNL     1      -1.171  -0.112  -0.228  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.775  -1.046  -1.080  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.723  -0.697  -1.999  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.072   0.636  -2.057  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.494   1.586  -1.229  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.538   1.206  -0.310  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.412  -1.611  -2.937  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.195  -3.042  -2.515  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.705  -3.181  -2.231  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.356  -2.451  -0.958  1.00  0.00           C  
HETATM   27  H1  UNL     1      -1.034   5.187   1.805  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.257   2.498   2.962  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.276  -1.282   2.652  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.340   0.295   3.451  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.297   1.511   3.467  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.568   1.892   2.734  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.066  -1.015  -0.345  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.692  -1.395   0.420  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.825   0.976  -2.773  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.810   2.607  -1.326  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.472  -1.325  -3.021  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.971  -1.454  -3.953  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.808  -3.261  -1.617  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.467  -3.759  -3.299  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.157  -2.814  -3.118  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.509  -4.284  -2.137  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.969  -2.936  -0.148  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.274  -2.567  -0.756  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5    5   22
CONECT    5    6    7
CONECT    6   28
CONECT    7    8   16   16
CONECT    8    9   29   30
CONECT    9   10   10   15
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   13   14
CONECT   14   15   15   33
CONECT   15   34
CONECT   16   17
CONECT   17   18   18   22
CONECT   18   19   26
CONECT   19   20   20   23
CONECT   20   21   35
CONECT   21   22   22   36
CONECT   23   24   37   38
CONECT   24   25   39   40
CONECT   25   26   41   42
CONECT   26   43   44
END

HMDB0256897
     RDKit          3D
2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxyli...
 44 47  0  0  0  0  0  0  0  0999 V2000
   -2.0737    4.0536   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    3.5020    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    4.3393    1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    2.1109    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    1.6138    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    2.5393    2.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    0.3055    1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -0.1820    2.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    0.0177    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.9219    2.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    1.1667    2.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    0.4526    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0861    0.7067    0.6105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -0.4707    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -0.6843    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.5550    0.6510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -0.1116   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -1.0464   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -0.6972   -1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    0.6362   -2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937    1.5856   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.2057   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -1.6112   -2.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -3.0419   -2.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -3.1807   -2.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -2.4506   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    5.1874    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    2.4978    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -1.2818    2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.2951    3.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    1.5111    3.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684    1.8916    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -1.0145   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919   -1.3950    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    0.9755   -2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    2.6074   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -1.3254   -3.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -1.4538   -3.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -3.2605   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -3.7587   -3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -2.8145   -3.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -4.2841   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -2.9364   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -2.5672   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  7 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 22  4  1  0
 15  9  1  0
 22 17  1  0
 26 18  1  0
  3 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 15 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid	MeSH
PSI 697	MeSH
2-[(4-Chlorophenyl)methyl]-3-hydroxy-7H,8H,9H,10H-cyclohexa[H]quinoline-4-carboxylate	Generator

Chemical Formula

C₂₁H₁₈ClNO₃

Average Molecular Weight

367.83

Monoisotopic Molecular Weight

367.0975211

IUPAC Name

2-[(4-chlorophenyl)methyl]-3-hydroxy-7H,8H,9H,10H-cyclohexa[h]quinoline-4-carboxylic acid

Traditional Name

2-[(4-chlorophenyl)methyl]-3-hydroxy-7H,8H,9H,10H-cyclohexa[h]quinoline-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C2C=CC3=C(CCCC3)C2=NC(CC2=CC=C(Cl)C=C2)=C1O

InChI Identifier

InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)

InChI Key

DIEPFYNZGUUVHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-4-carboxylic acid
Tetralin
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Chlorobenzene
Halobenzene
Hydroxypyridine
Aryl halide
Benzenoid
Monocyclic benzene moiety
Pyridine
Aryl chloride
Vinylogous acid
Heteroaromatic compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organochloride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
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	5.06	ALOGPS
logP	5.86	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	2.07	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.82 m³·mol⁻¹	ChemAxon
Polarizability	38.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	182.485	30932474
DeepCCS	[M-H]-	180.127	30932474
DeepCCS	[M-2H]-	214.056	30932474
DeepCCS	[M+Na]+	189.283	30932474
AllCCS	[M+H]+	188.6	32859911
AllCCS	[M+H-H2O]+	185.6	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.2	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	189.4	32859911
AllCCS	[M+HCOO]-	189.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid	OC(=O)C1=C2C=CC3=C(CCCC3)C2=NC(CC2=CC=C(Cl)C=C2)=C1O	4452.9	Standard polar	33892256
2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid	OC(=O)C1=C2C=CC3=C(CCCC3)C2=NC(CC2=CC=C(Cl)C=C2)=C1O	2979.8	Standard non polar	33892256
2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid	OC(=O)C1=C2C=CC3=C(CCCC3)C2=NC(CC2=CC=C(Cl)C=C2)=C1O	3501.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0219000000-030864e10e4c33909b45	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	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 - 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid 10V, Positive-QTOF	splash10-014i-0009000000-760522b7f58f8469b2ba	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid 20V, Positive-QTOF	splash10-00di-0119000000-cec1e85ac73e642b59f0	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid 40V, Positive-QTOF	splash10-004i-2934000000-0b3a5d9cd00c904ec8c3	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid 10V, Negative-QTOF	splash10-01b9-0009000000-b8f76da94a81b76ad8f3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid 20V, Negative-QTOF	splash10-00di-0319000000-ff81f15cbd91b679c530	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid 40V, Negative-QTOF	splash10-01y2-0922000000-573f572c3e4d78f4a596	2017-07-26	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

DB12211

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10176783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid (HMDB0256897)

MOL for HMDB0256897 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

3D MOL for HMDB0256897 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

3D SDF for HMDB0256897 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

3D-SDF for HMDB0256897 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

PDB for HMDB0256897 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

3D PDB for HMDB0256897 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

SMILES for HMDB0256897 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

INCHI for HMDB0256897 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

Structure for HMDB0256897 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

3D Structure for HMDB0256897 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra