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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:30:07 UTC

Update Date

2021-09-26 23:15:54 UTC

HMDB ID

HMDB0258767

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tebuquine

Description

3-[(tert-butylamino)methyl]-4'-chloro-5-[(7-chloroquinolin-4-yl)amino]-[1,1'-biphenyl]-2-ol belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety. Based on a literature review very few articles have been published on 3-[(tert-butylamino)methyl]-4'-chloro-5-[(7-chloroquinolin-4-yl)amino]-[1,1'-biphenyl]-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tebuquine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tebuquine 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


  Mrv1652309112122302D          

 32 35  0  0  0  0            999 V2000
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    4.2868   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 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
 14 23  1  0  0  0  0
 18 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
  8 32  1  0  0  0  0
M  END

HMDB0258767
     RDKit          3D
Tebuquine
 57 60  0  0  0  0  0  0  0  0999 V2000
   -4.8957   -0.9541   -1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -0.9421   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -0.3962    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417   -2.3413    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912   -0.0980    0.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563   -0.5632   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    0.1561   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -0.5753    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    0.0016    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.6803    0.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733   -2.0202    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -3.0961    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -4.4344    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -4.6584    0.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -3.6441    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152   -3.9408    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938   -2.9284   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5811   -3.2707   -0.4444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -1.6176   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392   -1.3297    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -2.3339    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    1.4107    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    2.1626   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.6195   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    4.3129   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    5.7099   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    6.4195   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    8.1853   -0.3191 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    5.7401    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386    4.3542    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    1.5161   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    2.2980   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640    0.0606   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -1.2977   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393   -1.6849   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243   -1.0577    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394    0.6106    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676   -0.4501    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -2.9506   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   -2.8756    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -2.2145    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -0.1726    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.5607   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -1.6347   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -1.6254    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    0.0107    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -2.9852    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -5.2382    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559   -4.9483    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581   -0.7704   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385   -0.3008    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    1.9379    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    3.7510   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    6.2313   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    6.3007    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    3.8951    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    1.9079   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  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  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
  9 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  2  0
 31 32  1  0
 31  7  1  0
 21 11  1  0
 30 24  1  0
 21 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 16 49  1  0
 19 50  1  0
 20 51  1  0
 22 52  1  0
 25 53  1  0
 26 54  1  0
 29 55  1  0
 30 56  1  0
 32 57  1  0
M  END


  Mrv1652309112122302D          

 32 35  0  0  0  0            999 V2000
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    4.2868   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 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
 14 23  1  0  0  0  0
 18 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
  8 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258767

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NCC1=C(O)C(=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25Cl2N3O/c1-26(2,3)30-15-17-12-20(14-22(25(17)32)16-4-6-18(27)7-5-16)31-23-10-11-29-24-13-19(28)8-9-21(23)24/h4-14,30,32H,15H2,1-3H3,(H,29,31)

> <INCHI_KEY>
BCHMRNALCJISMZ-UHFFFAOYSA-N

> <FORMULA>
C26H25Cl2N3O

> <MOLECULAR_WEIGHT>
466.41

> <EXACT_MASS>
465.1374678

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
51.2897582443685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(tert-butylamino)methyl]-4'-chloro-5-[(7-chloroquinolin-4-yl)amino]-[1,1'-biphenyl]-2-ol

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
5.685831355124994

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.948121183036877

> <JCHEM_PKA_STRONGEST_BASIC>
10.580182772879677

> <JCHEM_POLAR_SURFACE_AREA>
57.18000000000001

> <JCHEM_REFRACTIVITY>
132.2458

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tebuquine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258767
     RDKit          3D
Tebuquine
 57 60  0  0  0  0  0  0  0  0999 V2000
   -4.8957   -0.9541   -1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -0.9421   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -0.3962    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417   -2.3413    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912   -0.0980    0.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563   -0.5632   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    0.1561   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -0.5753    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    0.0016    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.6803    0.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733   -2.0202    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -3.0961    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -4.4344    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -4.6584    0.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -3.6441    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152   -3.9408    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938   -2.9284   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5811   -3.2707   -0.4444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -1.6176   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392   -1.3297    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -2.3339    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    1.4107    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    2.1626   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.6195   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    4.3129   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    5.7099   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    6.4195   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    8.1853   -0.3191 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    5.7401    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386    4.3542    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    1.5161   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    2.2980   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640    0.0606   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -1.2977   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393   -1.6849   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243   -1.0577    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394    0.6106    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676   -0.4501    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -2.9506   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   -2.8756    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -2.2145    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -0.1726    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.5607   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -1.6347   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -1.6254    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    0.0107    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -2.9852    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -5.2382    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559   -4.9483    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581   -0.7704   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385   -0.3008    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    1.9379    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    3.7510   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    6.2313   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    6.3007    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    3.8951    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    1.9079   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  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  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
  9 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  2  0
 31 32  1  0
 31  7  1  0
 21 11  1  0
 30 24  1  0
 21 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 16 49  1  0
 19 50  1  0
 20 51  1  0
 22 52  1  0
 25 53  1  0
 26 54  1  0
 29 55  1  0
 30 56  1  0
 32 57  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      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.105   2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.565   0.206   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       8.002  -3.080   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   31 Cl   UNK     0       0.000  10.780   0.000  0.00  0.00          Cl+0
HETATM   32  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   14                                                       
CONECT   24   18                                                            
CONECT   25    9   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
CONECT   32    8                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0258767
HETATM    1  C1  UNL     1      -4.896  -0.954  -1.521  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.619  -0.942  -0.032  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.901  -0.396   0.627  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.442  -2.341   0.475  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.491  -0.098   0.316  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.356  -0.563  -0.446  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.091   0.156  -0.149  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.060  -0.575   0.158  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.290   0.002   0.378  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.501  -0.680   0.604  1.00  0.00           N  
HETATM   11  C9  UNL     1       2.873  -2.020   0.567  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.065  -3.096   0.772  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.529  -4.434   0.763  1.00  0.00           C  
HETATM   14  N3  UNL     1       3.816  -4.658   0.544  1.00  0.00           N  
HETATM   15  C12 UNL     1       4.680  -3.644   0.331  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.015  -3.941   0.093  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.894  -2.928  -0.135  1.00  0.00           C  
HETATM   18 CL1  UNL     1       8.581  -3.271  -0.444  1.00  0.00          CL  
HETATM   19  C15 UNL     1       6.499  -1.618  -0.138  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.139  -1.330   0.104  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.231  -2.334   0.339  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.330   1.411   0.280  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.232   2.163  -0.017  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.250   3.619  -0.094  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.216   4.313  -0.777  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.186   5.710  -0.841  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.190   6.419  -0.219  1.00  0.00           C  
HETATM   28 CL2  UNL     1       0.162   8.185  -0.319  1.00  0.00          CL  
HETATM   29  C24 UNL     1      -0.782   5.740   0.470  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.739   4.354   0.523  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.993   1.516  -0.234  1.00  0.00           C  
HETATM   32  O1  UNL     1      -2.076   2.298  -0.539  1.00  0.00           O  
HETATM   33  H1  UNL     1      -4.764   0.061  -1.977  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.928  -1.298  -1.670  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.239  -1.685  -2.055  1.00  0.00           H  
HETATM   36  H4  UNL     1      -6.724  -1.058   0.347  1.00  0.00           H  
HETATM   37  H5  UNL     1      -6.139   0.611   0.238  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.768  -0.450   1.726  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.706  -2.951  -0.049  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.438  -2.876   0.422  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.176  -2.215   1.574  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.299  -0.173   1.328  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.543  -0.561  -1.534  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.194  -1.635  -0.143  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.098  -1.625   0.180  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.293   0.011   0.921  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.026  -2.985   1.001  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.841  -5.238   0.926  1.00  0.00           H  
HETATM   49  H17 UNL     1       6.356  -4.948   0.091  1.00  0.00           H  
HETATM   50  H18 UNL     1       7.158  -0.770  -0.317  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.838  -0.301   0.082  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.258   1.938   0.441  1.00  0.00           H  
HETATM   53  H21 UNL     1       2.026   3.751  -1.271  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.950   6.231  -1.383  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.566   6.301   0.959  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.541   3.895   1.082  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.980   1.908  -0.709  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    5
CONECT    3   36   37   38
CONECT    4   39   40   41
CONECT    5    6   42
CONECT    6    7   43   44
CONECT    7    8    8   31
CONECT    8    9   45
CONECT    9   10   22   22
CONECT   10   11   46
CONECT   11   12   12   21
CONECT   12   13   47
CONECT   13   14   14   48
CONECT   14   15
CONECT   15   16   16   21
CONECT   16   17   49
CONECT   17   18   19   19
CONECT   19   20   50
CONECT   20   21   21   51
CONECT   22   23   52
CONECT   23   24   31   31
CONECT   24   25   25   30
CONECT   25   26   53
CONECT   26   27   27   54
CONECT   27   28   29
CONECT   29   30   30   55
CONECT   30   56
CONECT   31   32
CONECT   32   57
END

HMDB0258767
     RDKit          3D
Tebuquine
 57 60  0  0  0  0  0  0  0  0999 V2000
   -4.8957   -0.9541   -1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -0.9421   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -0.3962    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417   -2.3413    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912   -0.0980    0.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563   -0.5632   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    0.1561   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -0.5753    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    0.0016    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.6803    0.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733   -2.0202    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -3.0961    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -4.4344    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -4.6584    0.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -3.6441    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152   -3.9408    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938   -2.9284   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5811   -3.2707   -0.4444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -1.6176   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392   -1.3297    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -2.3339    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    1.4107    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    2.1626   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.6195   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    4.3129   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    5.7099   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    6.4195   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    8.1853   -0.3191 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    5.7401    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386    4.3542    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    1.5161   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    2.2980   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640    0.0606   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -1.2977   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393   -1.6849   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243   -1.0577    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394    0.6106    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676   -0.4501    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -2.9506   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   -2.8756    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -2.2145    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -0.1726    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.5607   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -1.6347   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -1.6254    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    0.0107    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -2.9852    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -5.2382    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559   -4.9483    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581   -0.7704   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385   -0.3008    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    1.9379    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    3.7510   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    6.2313   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    6.3007    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    3.8951    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    1.9079   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  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  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
  9 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  2  0
 31 32  1  0
 31  7  1  0
 21 11  1  0
 30 24  1  0
 21 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 16 49  1  0
 19 50  1  0
 20 51  1  0
 22 52  1  0
 25 53  1  0
 26 54  1  0
 29 55  1  0
 30 56  1  0
 32 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₅Cl₂N₃O

Average Molecular Weight

466.41

Monoisotopic Molecular Weight

465.1374678

IUPAC Name

3-[(tert-butylamino)methyl]-4'-chloro-5-[(7-chloroquinolin-4-yl)amino]-[1,1'-biphenyl]-2-ol

Traditional Name

tebuquine

CAS Registry Number

Not Available

SMILES

CC(C)(C)NCC1=C(O)C(=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C26H25Cl2N3O/c1-26(2,3)30-15-17-12-20(14-22(25(17)32)16-4-6-18(27)7-5-16)31-23-10-11-29-24-13-19(28)8-9-21(23)24/h4-14,30,32H,15H2,1-3H3,(H,29,31)

InChI Key

BCHMRNALCJISMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Chlorinated biphenyls

Alternative Parents

Substituents

Chlorinated biphenyl
Aminoquinoline
Chloroquinoline
4-aminoquinoline
Haloquinoline
Quinoline
Aminophenol
Benzylamine
P-aminophenol
Phenylmethylamine
Aniline or substituted anilines
Aminopyridine
Chlorobenzene
Halobenzene
Phenol
Aralkylamine
Pyridine
Aryl chloride
Aryl halide
Heteroaromatic compound
Azacycle
Secondary aliphatic amine
Secondary amine
Organoheterocyclic compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Amine
Organooxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
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)

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	6.35	ALOGPS
logP	5.69	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	10.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	57.18 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.25 m³·mol⁻¹	ChemAxon
Polarizability	51.29 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]+	214.148	30932474
DeepCCS	[M-H]-	211.753	30932474
DeepCCS	[M-2H]-	244.651	30932474
DeepCCS	[M+Na]+	220.386	30932474
AllCCS	[M+H]+	209.4	32859911
AllCCS	[M+H-H2O]+	207.2	32859911
AllCCS	[M+NH4]+	211.4	32859911
AllCCS	[M+Na]+	211.9	32859911
AllCCS	[M-H]-	192.1	32859911
AllCCS	[M+Na-2H]-	191.4	32859911
AllCCS	[M+HCOO]-	190.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tebuquine	CC(C)(C)NCC1=C(O)C(=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1)C1=CC=C(Cl)C=C1	5811.9	Standard polar	33892256
Tebuquine	CC(C)(C)NCC1=C(O)C(=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1)C1=CC=C(Cl)C=C1	3880.1	Standard non polar	33892256
Tebuquine	CC(C)(C)NCC1=C(O)C(=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1)C1=CC=C(Cl)C=C1	4149.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tebuquine,2TMS,isomer #1	CC(C)(C)N(CC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C)[Si](C)(C)C	3946.8	Semi standard non polar	33892256
Tebuquine,2TMS,isomer #1	CC(C)(C)N(CC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C)[Si](C)(C)C	3964.5	Standard non polar	33892256
Tebuquine,2TMS,isomer #1	CC(C)(C)N(CC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C)[Si](C)(C)C	4568.6	Standard polar	33892256
Tebuquine,2TMS,isomer #2	CC(C)(C)NCC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C	3779.5	Semi standard non polar	33892256
Tebuquine,2TMS,isomer #2	CC(C)(C)NCC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C	3801.6	Standard non polar	33892256
Tebuquine,2TMS,isomer #2	CC(C)(C)NCC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C	4334.0	Standard polar	33892256
Tebuquine,2TMS,isomer #3	CC(C)(C)N(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O)[Si](C)(C)C	3889.2	Semi standard non polar	33892256
Tebuquine,2TMS,isomer #3	CC(C)(C)N(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O)[Si](C)(C)C	4012.2	Standard non polar	33892256
Tebuquine,2TMS,isomer #3	CC(C)(C)N(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O)[Si](C)(C)C	4503.6	Standard polar	33892256
Tebuquine,3TMS,isomer #1	CC(C)(C)N(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C)[Si](C)(C)C	3870.0	Semi standard non polar	33892256
Tebuquine,3TMS,isomer #1	CC(C)(C)N(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C)[Si](C)(C)C	3941.5	Standard non polar	33892256
Tebuquine,3TMS,isomer #1	CC(C)(C)N(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C)[Si](C)(C)C	4214.6	Standard polar	33892256
Tebuquine,2TBDMS,isomer #1	CC(C)(C)N(CC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4351.8	Semi standard non polar	33892256
Tebuquine,2TBDMS,isomer #1	CC(C)(C)N(CC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4349.4	Standard non polar	33892256
Tebuquine,2TBDMS,isomer #1	CC(C)(C)N(CC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4611.1	Standard polar	33892256
Tebuquine,2TBDMS,isomer #2	CC(C)(C)NCC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C(C)(C)C	4172.7	Semi standard non polar	33892256
Tebuquine,2TBDMS,isomer #2	CC(C)(C)NCC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C(C)(C)C	4192.7	Standard non polar	33892256
Tebuquine,2TBDMS,isomer #2	CC(C)(C)NCC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C(C)(C)C	4419.7	Standard polar	33892256
Tebuquine,2TBDMS,isomer #3	CC(C)(C)N(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O)[Si](C)(C)C(C)(C)C	4315.5	Semi standard non polar	33892256
Tebuquine,2TBDMS,isomer #3	CC(C)(C)N(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O)[Si](C)(C)C(C)(C)C	4382.1	Standard non polar	33892256
Tebuquine,2TBDMS,isomer #3	CC(C)(C)N(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O)[Si](C)(C)C(C)(C)C	4531.1	Standard polar	33892256
Tebuquine,3TBDMS,isomer #1	CC(C)(C)N(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4429.6	Semi standard non polar	33892256
Tebuquine,3TBDMS,isomer #1	CC(C)(C)N(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4461.2	Standard non polar	33892256
Tebuquine,3TBDMS,isomer #1	CC(C)(C)N(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC(C2=CC=C(Cl)C=C2)=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4327.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tebuquine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-6009600000-8b2a9825ca7a26761ec8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tebuquine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tebuquine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tebuquine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tebuquine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tebuquine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tebuquine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tebuquine GC-MS (TBDMS_1_3) - 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

64992

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 Tebuquine (HMDB0258767)

MOL for HMDB0258767 (Tebuquine)

3D MOL for HMDB0258767 (Tebuquine)

3D SDF for HMDB0258767 (Tebuquine)

3D-SDF for HMDB0258767 (Tebuquine)

PDB for HMDB0258767 (Tebuquine)

3D PDB for HMDB0258767 (Tebuquine)

SMILES for HMDB0258767 (Tebuquine)

INCHI for HMDB0258767 (Tebuquine)

Structure for HMDB0258767 (Tebuquine)

3D Structure for HMDB0258767 (Tebuquine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra