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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:01:09 UTC

Update Date

2021-09-26 23:15:23 UTC

HMDB ID

HMDB0258454

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-

Description

Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-, also known as 2-(3-(2-quinolylmethoxy)phenylamino)benzoic acid, belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. Based on a literature review very few articles have been published on Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]- 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

  Mrv1652309112122012D          

 28 31  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   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
    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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0258454
     RDKit          3D
Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-
 46 49  0  0  0  0  0  0  0  0999 V2000
   -7.0217   -0.1886    2.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869   -0.4085    2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710   -1.4208    2.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    0.3996    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217    1.3680    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078    2.1558   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    1.9834   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    1.0321   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    0.2145    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550   -0.6724    1.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -1.1034    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -1.3672   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -1.7611   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -1.8731   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -1.6131    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -1.7391    2.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -2.1172    1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -1.1562    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -1.5020    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -0.6608   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    0.5724   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134    1.4622   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    2.6931   -2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    3.0220   -1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    2.1424   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    0.9047   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    0.0555    0.4540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -1.2231    1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763   -1.9179    3.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560    1.5069    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120    2.9155   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694    2.5988   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    0.9214   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -1.0335    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -1.2869   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -1.9639   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733   -2.1819   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -3.1618    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -2.0795    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -2.4665    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094   -0.9641   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203    1.1863   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028    3.3677   -2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    3.9834   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    2.3959   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413   -1.0192    2.8095 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 15 28  2  0
  9  4  1  0
 28 11  1  0
 27 18  1  0
 26 21  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
M  END

  Mrv1652309112122012D          

 28 31  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   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
    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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258454

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=CC=C1NC1=CC(OCC2=NC3=CC=CC=C3C=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H18N2O3/c26-23(27)20-9-2-4-11-22(20)24-17-7-5-8-19(14-17)28-15-18-13-12-16-6-1-3-10-21(16)25-18/h1-14,24H,15H2,(H,26,27)

> <INCHI_KEY>
LMPZHLXYBWGGNT-UHFFFAOYSA-N

> <FORMULA>
C23H18N2O3

> <MOLECULAR_WEIGHT>
370.408

> <EXACT_MASS>
370.131742448

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.73229254555356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({3-[(quinolin-2-yl)methoxy]phenyl}amino)benzoic acid

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
5.749515375433042

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.494086094811024

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9521702434789483

> <JCHEM_PKA_STRONGEST_BASIC>
3.0931084830598836

> <JCHEM_POLAR_SURFACE_AREA>
71.45

> <JCHEM_REFRACTIVITY>
106.2753

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-(quinolin-2-ylmethoxy)phenyl]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258454
     RDKit          3D
Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-
 46 49  0  0  0  0  0  0  0  0999 V2000
   -7.0217   -0.1886    2.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869   -0.4085    2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710   -1.4208    2.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    0.3996    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217    1.3680    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078    2.1558   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    1.9834   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    1.0321   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    0.2145    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550   -0.6724    1.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -1.1034    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -1.3672   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -1.7611   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -1.8731   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -1.6131    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -1.7391    2.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -2.1172    1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -1.1562    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -1.5020    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -0.6608   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    0.5724   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134    1.4622   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    2.6931   -2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    3.0220   -1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    2.1424   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    0.9047   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    0.0555    0.4540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -1.2231    1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763   -1.9179    3.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560    1.5069    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120    2.9155   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694    2.5988   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    0.9214   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -1.0335    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -1.2869   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -1.9639   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733   -2.1819   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -3.1618    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -2.0795    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -2.4665    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094   -0.9641   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203    1.1863   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028    3.3677   -2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    3.9834   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    2.3959   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413   -1.0192    2.8095 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 15 28  2  0
  9  4  1  0
 28 11  1  0
 27 18  1  0
 26 21  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0258454
HETATM    1  O1  UNL     1      -7.022  -0.189   2.389  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.787  -0.408   2.095  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.171  -1.421   2.767  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.128   0.400   1.095  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.922   1.368   0.450  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.408   2.156  -0.540  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.091   1.983  -0.897  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.303   1.032  -0.264  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.821   0.214   0.757  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.955  -0.672   1.416  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.714  -1.103   0.867  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.562  -1.367  -0.471  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.323  -1.761  -0.977  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.733  -1.873  -0.078  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.590  -1.613   1.253  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.672  -1.739   2.101  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.963  -2.117   1.692  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.544  -1.156   0.721  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.696  -1.502   0.048  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.305  -0.661  -0.866  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.741   0.572  -1.118  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.313   1.462  -2.032  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.747   2.693  -2.282  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.604   3.022  -1.607  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.031   2.142  -0.698  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.588   0.905  -0.438  1.00  0.00           C  
HETATM   27  N2  UNL     1       3.015   0.055   0.454  1.00  0.00           N  
HETATM   28  C23 UNL     1      -0.641  -1.223   1.745  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.576  -1.918   3.535  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.956   1.507   0.727  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.012   2.916  -1.054  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.669   2.599  -1.679  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.262   0.921  -0.532  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.182  -1.033   2.354  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.419  -1.287  -1.144  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.222  -1.964  -2.033  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.673  -2.182  -0.476  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.006  -3.162   1.320  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.600  -2.079   2.625  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.130  -2.466   0.251  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.209  -0.964  -1.376  1.00  0.00           H  
HETATM   42  H14 UNL     1       6.220   1.186  -2.559  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.203   3.368  -2.991  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.163   3.983  -1.803  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.138   2.396  -0.169  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.741  -1.019   2.809  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5    5    9
CONECT    5    6   30
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10
CONECT   10   11   34
CONECT   11   12   12   28
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   37
CONECT   15   16   28   28
CONECT   16   17
CONECT   17   18   38   39
CONECT   18   19   19   27
CONECT   19   20   40
CONECT   20   21   21   41
CONECT   21   22   26
CONECT   22   23   23   42
CONECT   23   24   43
CONECT   24   25   25   44
CONECT   25   26   45
CONECT   26   27   27
CONECT   28   46
END

HMDB0258454
     RDKit          3D
Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-
 46 49  0  0  0  0  0  0  0  0999 V2000
   -7.0217   -0.1886    2.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869   -0.4085    2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710   -1.4208    2.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    0.3996    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217    1.3680    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078    2.1558   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    1.9834   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    1.0321   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    0.2145    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550   -0.6724    1.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -1.1034    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -1.3672   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -1.7611   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -1.8731   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -1.6131    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -1.7391    2.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -2.1172    1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -1.1562    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -1.5020    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -0.6608   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    0.5724   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134    1.4622   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    2.6931   -2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    3.0220   -1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    2.1424   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    0.9047   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    0.0555    0.4540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -1.2231    1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763   -1.9179    3.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560    1.5069    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120    2.9155   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694    2.5988   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    0.9214   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -1.0335    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -1.2869   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -1.9639   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733   -2.1819   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -3.1618    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -2.0795    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -2.4665    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094   -0.9641   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203    1.1863   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028    3.3677   -2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    3.9834   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    2.3959   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413   -1.0192    2.8095 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 15 28  2  0
  9  4  1  0
 28 11  1  0
 27 18  1  0
 26 21  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({3-[(quinolin-2-yl)methoxy]phenyl}amino)benzoate	HMDB
2-(3-(2-Quinolylmethoxy)phenylamino)benzoic acid	HMDB

Chemical Formula

C₂₃H₁₈N₂O₃

Average Molecular Weight

370.408

Monoisotopic Molecular Weight

370.131742448

IUPAC Name

2-({3-[(quinolin-2-yl)methoxy]phenyl}amino)benzoic acid

Traditional Name

2-{[3-(quinolin-2-ylmethoxy)phenyl]amino}benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=CC=C1NC1=CC(OCC2=NC3=CC=CC=C3C=C2)=CC=C1

InChI Identifier

InChI=1S/C23H18N2O3/c26-23(27)20-9-2-4-11-22(20)24-17-7-5-8-19(14-17)28-15-18-13-12-16-6-1-3-10-21(16)25-18/h1-14,24H,15H2,(H,26,27)

InChI Key

LMPZHLXYBWGGNT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Aminobenzoic acid
Aminobenzoic acid or derivatives
Quinoline
Aminophenyl ether
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Phenol ether
Aniline or substituted anilines
Alkyl aryl ether
Benzenoid
Pyridine
Monocyclic benzene moiety
Vinylogous amide
Heteroaromatic compound
Amino acid
Amino acid or derivatives
Secondary amine
Azacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen 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	5.3	ALOGPS
logP	5.75	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	3.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.28 m³·mol⁻¹	ChemAxon
Polarizability	39.73 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.9	30932474
DeepCCS	[M-H]-	184.542	30932474
DeepCCS	[M-2H]-	218.405	30932474
DeepCCS	[M+Na]+	193.633	30932474
AllCCS	[M+H]+	190.1	32859911
AllCCS	[M+H-H2O]+	187.2	32859911
AllCCS	[M+NH4]+	192.8	32859911
AllCCS	[M+Na]+	193.6	32859911
AllCCS	[M-H]-	187.7	32859911
AllCCS	[M+Na-2H]-	186.6	32859911
AllCCS	[M+HCOO]-	185.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-	OC(=O)C1=CC=CC=C1NC1=CC(OCC2=NC3=CC=CC=C3C=C2)=CC=C1	5016.3	Standard polar	33892256
Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-	OC(=O)C1=CC=CC=C1NC1=CC(OCC2=NC3=CC=CC=C3C=C2)=CC=C1	3396.2	Standard non polar	33892256
Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-	OC(=O)C1=CC=CC=C1NC1=CC(OCC2=NC3=CC=CC=C3C=C2)=CC=C1	3699.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1N(C1=CC=CC(OCC2=CC=C3C=CC=CC3=N2)=C1)[Si](C)(C)C	3368.7	Semi standard non polar	33892256
Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1N(C1=CC=CC(OCC2=CC=C3C=CC=CC3=N2)=C1)[Si](C)(C)C	3418.3	Standard non polar	33892256
Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1N(C1=CC=CC(OCC2=CC=C3C=CC=CC3=N2)=C1)[Si](C)(C)C	4229.4	Standard polar	33892256
Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1N(C1=CC=CC(OCC2=CC=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C	3823.9	Semi standard non polar	33892256
Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1N(C1=CC=CC(OCC2=CC=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C	3768.2	Standard non polar	33892256
Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1N(C1=CC=CC(OCC2=CC=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C	4306.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-0429000000-169f5e136e8054591c84	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]- 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

113786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128355

PDB ID

Not Available

ChEBI ID

104023

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 Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]- (HMDB0258454)

MOL for HMDB0258454 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

3D MOL for HMDB0258454 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

3D SDF for HMDB0258454 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

3D-SDF for HMDB0258454 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

PDB for HMDB0258454 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

3D PDB for HMDB0258454 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

SMILES for HMDB0258454 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

INCHI for HMDB0258454 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

Structure for HMDB0258454 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

3D Structure for HMDB0258454 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra