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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:18:26 UTC

Update Date

2021-09-26 22:58:15 UTC

HMDB ID

HMDB0248137

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alilusem

Description

Alilusem belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms. Based on a literature review very few articles have been published on Alilusem. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alilusem is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alilusem 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

  Mrv1652309112103182D          

 26 28  0  0  0  0            999 V2000
    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.7125    0.0000 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 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  4  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  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
 23 26  1  0  0  0  0
M  END

HMDB0248137
     RDKit          3D
Alilusem
 41 43  0  0  0  0  0  0  0  0999 V2000
   -2.0548    1.4549   -1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799    0.3994   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    0.0359   -2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583   -0.9192   -1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818   -1.5379   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084   -1.1783    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -0.2164   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640    0.1620    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    1.0748    1.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -0.5489    0.6070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -1.5831   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -1.6033   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.7162   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -0.3117   -1.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    0.4545   -0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    1.5155   -1.9739 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9460    1.0323   -3.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.5965   -1.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786    3.0691   -1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -0.3262    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -0.0326    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    0.3395    3.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    0.4207    3.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.8764    5.2186 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    0.1266    2.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -0.2422    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    1.8160   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    1.0551   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    2.3248   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945    0.5330   -3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801   -1.1636   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4683   -2.3074   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -1.6521    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -2.5483    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -1.4129   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -1.3414   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -2.6712   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    3.3969   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -0.1020    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.5609    3.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    0.1697    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  7  2  1  0
 26 10  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
M  END

  Mrv1652309112103182D          

 26 28  0  0  0  0            999 V2000
    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.7125    0.0000 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 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  4  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  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
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248137

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC=C1C(=O)N1CCC(=NOS(O)(=O)=O)C2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClN2O5S/c1-11-4-2-3-5-13(11)17(21)20-9-8-15(19-25-26(22,23)24)14-7-6-12(18)10-16(14)20/h2-7,10H,8-9H2,1H3,(H,22,23,24)

> <INCHI_KEY>
QQCSUWGQBREWRO-UHFFFAOYSA-N

> <FORMULA>
C17H15ClN2O5S

> <MOLECULAR_WEIGHT>
394.83

> <EXACT_MASS>
394.0390205

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
38.50629589986407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({[7-chloro-1-(2-methylbenzoyl)-1,2,3,4-tetrahydroquinolin-4-ylidene]amino}oxy)sulfonic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.8113850365571307

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.296816084885816

> <JCHEM_PKA_STRONGEST_BASIC>
0.460682621110266

> <JCHEM_POLAR_SURFACE_AREA>
96.27000000000001

> <JCHEM_REFRACTIVITY>
96.91

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino}oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248137
     RDKit          3D
Alilusem
 41 43  0  0  0  0  0  0  0  0999 V2000
   -2.0548    1.4549   -1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799    0.3994   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    0.0359   -2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583   -0.9192   -1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818   -1.5379   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084   -1.1783    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -0.2164   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640    0.1620    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    1.0748    1.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -0.5489    0.6070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -1.5831   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -1.6033   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.7162   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -0.3117   -1.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    0.4545   -0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    1.5155   -1.9739 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9460    1.0323   -3.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.5965   -1.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786    3.0691   -1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -0.3262    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -0.0326    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    0.3395    3.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    0.4207    3.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.8764    5.2186 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    0.1266    2.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -0.2422    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    1.8160   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    1.0551   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    2.3248   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945    0.5330   -3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801   -1.1636   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4683   -2.3074   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -1.6521    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -2.5483    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -1.4129   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -1.3414   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -2.6712   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    3.3969   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -0.1020    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.5609    3.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    0.1697    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  7  2  1  0
 26 10  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -1.334  -6.930   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.874  -6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.206  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       5.335  -0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   13   21   25                                                  
CONECT   21   20   10   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0248137
HETATM    1  C1  UNL     1      -2.055   1.455  -1.793  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.980   0.399  -1.280  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.066   0.036  -2.080  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.958  -0.919  -1.687  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.782  -1.538  -0.473  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.708  -1.178   0.317  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.801  -0.216  -0.067  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.664   0.162   0.774  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.812   1.075   1.583  1.00  0.00           O  
HETATM   10  N1  UNL     1      -0.452  -0.549   0.607  1.00  0.00           N  
HETATM   11  C9  UNL     1      -0.295  -1.583  -0.395  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.012  -1.603  -1.095  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.056  -0.716  -0.520  1.00  0.00           C  
HETATM   14  N2  UNL     1       3.023  -0.312  -1.199  1.00  0.00           N  
HETATM   15  O2  UNL     1       4.073   0.455  -0.987  1.00  0.00           O  
HETATM   16  S1  UNL     1       4.873   1.515  -1.974  1.00  0.00           S  
HETATM   17  O3  UNL     1       4.946   1.032  -3.414  1.00  0.00           O  
HETATM   18  O4  UNL     1       6.323   1.596  -1.514  1.00  0.00           O  
HETATM   19  O5  UNL     1       4.279   3.069  -1.975  1.00  0.00           O  
HETATM   20  C12 UNL     1       1.921  -0.326   0.873  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.002  -0.033   1.668  1.00  0.00           C  
HETATM   22  C14 UNL     1       2.832   0.339   3.007  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.571   0.421   3.563  1.00  0.00           C  
HETATM   24 CL1  UNL     1       1.292   0.876   5.219  1.00  0.00          CL  
HETATM   25  C16 UNL     1       0.478   0.127   2.769  1.00  0.00           C  
HETATM   26  C17 UNL     1       0.654  -0.242   1.439  1.00  0.00           C  
HETATM   27  H1  UNL     1      -1.422   1.816  -0.954  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.437   1.055  -2.629  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.636   2.325  -2.159  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.194   0.533  -3.038  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.780  -1.164  -2.341  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.468  -2.307  -0.115  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.547  -1.652   1.280  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.558  -2.548   0.096  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.104  -1.413  -1.139  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.876  -1.341  -2.166  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.385  -2.671  -1.043  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.974   3.397  -1.112  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.970  -0.102   1.225  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.692   0.561   3.597  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.513   0.170   3.146  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    7
CONECT    3    4   30
CONECT    4    5    5   31
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   26
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   14   20
CONECT   14   15
CONECT   15   16
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   38
CONECT   20   21   21   26
CONECT   21   22   39
CONECT   22   23   23   40
CONECT   23   24   25
CONECT   25   26   26   41
END

HMDB0248137
     RDKit          3D
Alilusem
 41 43  0  0  0  0  0  0  0  0999 V2000
   -2.0548    1.4549   -1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799    0.3994   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    0.0359   -2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583   -0.9192   -1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818   -1.5379   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084   -1.1783    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -0.2164   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640    0.1620    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    1.0748    1.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -0.5489    0.6070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -1.5831   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -1.6033   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.7162   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -0.3117   -1.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    0.4545   -0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    1.5155   -1.9739 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9460    1.0323   -3.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.5965   -1.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786    3.0691   -1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -0.3262    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -0.0326    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    0.3395    3.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    0.4207    3.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.8764    5.2186 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    0.1266    2.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -0.2422    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    1.8160   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    1.0551   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    2.3248   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945    0.5330   -3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801   -1.1636   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4683   -2.3074   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -1.6521    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -2.5483    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -1.4129   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -1.3414   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -2.6712   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    3.3969   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -0.1020    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.5609    3.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    0.1697    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  7  2  1  0
 26 10  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₅ClN₂O₅S

Average Molecular Weight

394.83

Monoisotopic Molecular Weight

394.0390205

IUPAC Name

({[7-chloro-1-(2-methylbenzoyl)-1,2,3,4-tetrahydroquinolin-4-ylidene]amino}oxy)sulfonic acid

Traditional Name

{[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino}oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=CC=C1C(=O)N1CCC(=NOS(O)(=O)=O)C2=C1C=C(Cl)C=C2

InChI Identifier

InChI=1S/C17H15ClN2O5S/c1-11-4-2-3-5-13(11)17(21)20-9-8-15(19-25-26(22,23)24)14-7-6-12(18)10-16(14)20/h2-7,10H,8-9H2,1H3,(H,22,23,24)

InChI Key

QQCSUWGQBREWRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Hydroquinolines

Direct Parent

Hydroquinolines

Alternative Parents

Substituents

Tetrahydroquinoline
Benzamide
O-toluamide
Toluamide
Benzoic acid or derivatives
Benzoyl
Toluene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Organic sulfuric acid or derivatives
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organochloride
Organohalogen 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	1.34	ALOGPS
logP	1.81	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-4.3	ChemAxon
pKa (Strongest Basic)	0.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	96.27 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.91 m³·mol⁻¹	ChemAxon
Polarizability	38.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.439	30932474
DeepCCS	[M-H]-	186.961	30932474
DeepCCS	[M-2H]-	221.307	30932474
DeepCCS	[M+Na]+	197.067	30932474
AllCCS	[M+H]+	187.1	32859911
AllCCS	[M+H-H2O]+	184.3	32859911
AllCCS	[M+NH4]+	189.6	32859911
AllCCS	[M+Na]+	190.4	32859911
AllCCS	[M-H]-	182.9	32859911
AllCCS	[M+Na-2H]-	182.5	32859911
AllCCS	[M+HCOO]-	182.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alilusem	CC1=CC=CC=C1C(=O)N1CCC(=NOS(O)(=O)=O)C2=C1C=C(Cl)C=C2	4839.4	Standard polar	33892256
Alilusem	CC1=CC=CC=C1C(=O)N1CCC(=NOS(O)(=O)=O)C2=C1C=C(Cl)C=C2	2752.8	Standard non polar	33892256
Alilusem	CC1=CC=CC=C1C(=O)N1CCC(=NOS(O)(=O)=O)C2=C1C=C(Cl)C=C2	3156.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alilusem,1TMS,isomer #1	CC1=CC=CC=C1C(=O)N1CCC(=NOS(=O)(=O)O[Si](C)(C)C)C2=CC=C(Cl)C=C21	3115.1	Semi standard non polar	33892256
Alilusem,1TMS,isomer #1	CC1=CC=CC=C1C(=O)N1CCC(=NOS(=O)(=O)O[Si](C)(C)C)C2=CC=C(Cl)C=C21	3207.1	Standard non polar	33892256
Alilusem,1TMS,isomer #1	CC1=CC=CC=C1C(=O)N1CCC(=NOS(=O)(=O)O[Si](C)(C)C)C2=CC=C(Cl)C=C21	4583.6	Standard polar	33892256
Alilusem,1TBDMS,isomer #1	CC1=CC=CC=C1C(=O)N1CCC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=C(Cl)C=C21	3317.3	Semi standard non polar	33892256
Alilusem,1TBDMS,isomer #1	CC1=CC=CC=C1C(=O)N1CCC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=C(Cl)C=C21	3473.9	Standard non polar	33892256
Alilusem,1TBDMS,isomer #1	CC1=CC=CC=C1C(=O)N1CCC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=C(Cl)C=C21	4561.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alilusem GC-MS (Non-derivatized) - 70eV, Positive	splash10-017i-5593000000-d40ebc83133d03e91224	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alilusem GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alilusem 10V, Positive-QTOF	splash10-0002-0109000000-11bab69a5b9baaef64b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alilusem 20V, Positive-QTOF	splash10-0002-0249000000-9c72531211f983af8593	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alilusem 40V, Positive-QTOF	splash10-004l-4900000000-aaa958d134f4c20eaeea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alilusem 10V, Negative-QTOF	splash10-0006-0009000000-11a6557cd898c3168cd8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alilusem 20V, Negative-QTOF	splash10-0006-4009000000-8ae9de00bf63a9228660	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alilusem 40V, Negative-QTOF	splash10-001l-9000000000-51885fa85be6056ff0da	2021-10-12	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

95645458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

197253

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 Alilusem (HMDB0248137)

MOL for HMDB0248137 (Alilusem)

3D MOL for HMDB0248137 (Alilusem)

3D SDF for HMDB0248137 (Alilusem)

3D-SDF for HMDB0248137 (Alilusem)

PDB for HMDB0248137 (Alilusem)

3D PDB for HMDB0248137 (Alilusem)

SMILES for HMDB0248137 (Alilusem)

INCHI for HMDB0248137 (Alilusem)

Structure for HMDB0248137 (Alilusem)

3D Structure for HMDB0248137 (Alilusem)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra