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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 17:25:15 UTC

Update Date

2021-09-14 15:42:49 UTC

HMDB ID

HMDB0060596

Secondary Accession Numbers

HMDB60596

Metabolite Identification

Common Name

Ketotifen-N-glucuronide

Description

Ketotifen-N-glucuronide is a metabolite of ketotifen. Ketotifen is a second-generation H1-antihistamine and mast cell stabilizer. It is most commonly sold in as a salt of fumaric acid, ketotifen fumarate, and is available in two forms. In its ophthalmic form, it is used to treat allergic conjunctivitis, or the itchy red eyes caused by allergies. In its oral form, it is used to prevent asthma attacks. Side effects include drowsiness, weight gain, dry mouth, irritability, and increased nosebleeds. (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 06151310252D          

 34 38  0  0  0  0            999 V2000
    3.2319    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    2.8239    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4882    2.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -0.8675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -0.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    4.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    4.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    4.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6296    3.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3972    2.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    5.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    6.2816    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4199    5.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 17 22  1  0  0  0  0
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 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  CHG  2   2   1  33  -1
M  END

HMDB0060596
     RDKit          3D
Ketotifen-N-glucuronide
 61 65  0  0  0  0  0  0  0  0999 V2000
   -1.8969   -0.0684   -2.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239    0.0858   -1.0618 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7759    0.3478   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3416   -0.2851    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    0.1730    3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -0.0862    3.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620    0.9201    3.8547 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8222   -0.1948    1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3918   -1.4073    1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176   -0.0668    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203    1.2983   -0.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -0.5641   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -1.9002   -0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852   -1.0998   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6442   -0.1676   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    1.0188   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    2.1804   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330    3.4075   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    3.4090    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.2726    1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    1.0226    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -0.0948    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838   -1.3669    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -2.1824    1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -1.9032   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   -3.3070   -1.2325 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -3.2216   -2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -2.0887   -2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -1.4098   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6911    1.2387   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2975   -1.0877   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0369   -1.3502    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1491   -2.4699   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -1.1987    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -2.0349   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -2.1951   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -1.0723   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5645   -3.9081   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -1.7763   -2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0
 13 14  1  0
  2 15  1  0
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 22 23  1  0
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 31 32  1  0
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 33 34  1  0
 34  2  1  0
 13  3  1  0
 32 18  1  0
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 32 28  2  0
  1 35  1  0
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  5 39  1  0
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 25 55  1  0
 30 56  1  0
 31 57  1  0
 33 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
M  CHG  2   2   1   8  -1
M  END


  Mrv0541 06151310252D          

 34 38  0  0  0  0            999 V2000
    3.2319    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    2.8239    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4882    2.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -0.8675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2924    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    4.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    4.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    4.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    5.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    3.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436    3.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  CHG  2   2   1  33  -1
M  END
> <DATABASE_ID>
HMDB0060596

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+]1(CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=C1C=CC=C2)C1OC(C(O)C(O)C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO7S/c1-26(24-21(30)19(28)20(29)22(33-24)25(31)32)9-6-13(7-10-26)18-15-5-3-2-4-14(15)12-17(27)23-16(18)8-11-34-23/h2-5,8,11,19-22,24,28-30H,6-7,9-10,12H2,1H3/b18-13-

> <INCHI_KEY>
WLTPAELNPGRIGG-AQTBWJFISA-N

> <FORMULA>
C25H27NO7S

> <MOLECULAR_WEIGHT>
485.549

> <EXACT_MASS>
485.150822913

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.98297387180296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-1-methyl-4-{8-oxo-6-thiatricyclo[8.4.0.0³,⁷]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidin-1-ium

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
-2.9081549048050785

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.352869136851604

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3123129976363965

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7393543391375568

> <JCHEM_POLAR_SURFACE_AREA>
127.12

> <JCHEM_REFRACTIVITY>
156.01420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-1-methyl-4-{8-oxo-6-thiatricyclo[8.4.0.0³,⁷]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060596
     RDKit          3D
Ketotifen-N-glucuronide
 61 65  0  0  0  0  0  0  0  0999 V2000
   -1.8969   -0.0684   -2.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239    0.0858   -1.0618 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7759    0.3478   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    0.4577    0.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -0.2851    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    0.1730    3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -0.0862    3.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620    0.9201    3.8547 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8222   -0.1948    1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3918   -1.4073    1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176   -0.0668    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203    1.2983   -0.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -0.5641   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -1.9002   -0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852   -1.0998   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -1.2184   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.1046   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -0.1676   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    1.0188   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    2.1804   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330    3.4075   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    3.4090    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.2726    1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    1.0226    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -0.0948    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838   -1.3669    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -2.1824    1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -1.9032   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   -3.3070   -1.2325 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -3.2216   -2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -2.0887   -2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -1.4098   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    0.9622   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    1.2387   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    0.1392   -3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    0.6955   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   -1.0877   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    1.3769   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -1.3502    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641    0.5964    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2783   -1.5627    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401   -0.5475   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531    1.8655    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115   -0.4722   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -2.4699   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -1.1987    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -2.0349   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -2.1951   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -1.0723   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.0367   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    4.2865   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    4.3677    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    2.3297    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -0.2755    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899    0.2397    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -3.9081   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -1.7763   -2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999    1.8401    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    0.4469    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    2.0355   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    1.6380   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 17 33  1  0
 33 34  1  0
 34  2  1  0
 13  3  1  0
 32 18  1  0
 24 19  1  0
 32 28  2  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  5 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 30 56  1  0
 31 57  1  0
 33 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
M  CHG  2   2   1   8  -1
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0       6.033   6.440   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.036   5.271   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       8.378   4.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.395   2.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.070   2.191   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.728   2.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.711   4.486   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.088   0.652   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.482  -0.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.842  -1.499   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      10.377  -1.619   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      10.966  -0.197   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.796   0.804   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.895  -2.713   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.579  -4.093   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.355  -2.730   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.382  -1.537   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.708  -0.032   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.567   1.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.101   0.532   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.775  -0.973   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.915  -2.008   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.012   6.462   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.470   7.903   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.446   9.094   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.966   8.843   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.942  10.034   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.509   7.402   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.028   7.152   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.532   6.212   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.075   4.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.903  10.535   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.880  11.726   0.000  0.00  0.00           O-1
HETATM   34  O   UNK     0       6.384  10.785   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   23                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   18                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17    8   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23    2   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23   31                                                  
CONECT   31   30                                                            
CONECT   32   25   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0060596
HETATM    1  C1  UNL     1      -1.897  -0.068  -2.466  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.524   0.086  -1.062  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -2.776   0.348  -0.370  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.556   0.458   0.973  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.342  -0.285   1.801  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.098   0.173   3.194  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.039  -0.086   3.823  1.00  0.00           O  
HETATM    8  O3  UNL     1      -4.062   0.920   3.855  1.00  0.00           O1-
HETATM    9  C5  UNL     1      -4.822  -0.195   1.529  1.00  0.00           C  
HETATM   10  O4  UNL     1      -5.392  -1.407   1.941  1.00  0.00           O  
HETATM   11  C6  UNL     1      -5.118  -0.067   0.049  1.00  0.00           C  
HETATM   12  O5  UNL     1      -5.220   1.298  -0.221  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.893  -0.564  -0.737  1.00  0.00           C  
HETATM   14  O6  UNL     1      -3.667  -1.900  -0.444  1.00  0.00           O  
HETATM   15  C8  UNL     1      -0.885  -1.100  -0.611  1.00  0.00           C  
HETATM   16  C9  UNL     1       0.513  -1.218  -1.253  1.00  0.00           C  
HETATM   17  C10 UNL     1       1.370  -0.105  -0.709  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.644  -0.168  -0.683  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.362   1.019  -0.130  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.915   2.180  -0.722  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.433   3.408  -0.381  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.419   3.409   0.579  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.885   2.273   1.183  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.349   1.023   0.828  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.974  -0.095   1.557  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.084  -1.367   0.862  1.00  0.00           C  
HETATM   27  O7  UNL     1       5.881  -2.182   1.383  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.434  -1.903  -0.359  1.00  0.00           C  
HETATM   29  S1  UNL     1       4.869  -3.307  -1.233  1.00  0.00           S  
HETATM   30  C21 UNL     1       3.718  -3.222  -2.489  1.00  0.00           C  
HETATM   31  C22 UNL     1       3.017  -2.089  -2.191  1.00  0.00           C  
HETATM   32  C23 UNL     1       3.383  -1.410  -1.092  1.00  0.00           C  
HETATM   33  C24 UNL     1       0.565   0.962  -0.073  1.00  0.00           C  
HETATM   34  C25 UNL     1      -0.691   1.239  -0.855  1.00  0.00           C  
HETATM   35  H1  UNL     1      -1.088   0.139  -3.165  1.00  0.00           H  
HETATM   36  H2  UNL     1      -2.695   0.696  -2.702  1.00  0.00           H  
HETATM   37  H3  UNL     1      -2.298  -1.088  -2.632  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.084   1.377  -0.726  1.00  0.00           H  
HETATM   39  H5  UNL     1      -3.037  -1.350   1.733  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.264   0.596   2.139  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.278  -1.563   1.544  1.00  0.00           H  
HETATM   42  H8  UNL     1      -6.040  -0.547  -0.268  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.053   1.866   0.567  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.112  -0.472  -1.829  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.149  -2.470  -1.079  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.842  -1.199   0.465  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.407  -2.035  -0.983  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.936  -2.195  -1.056  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.306  -1.072  -2.320  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.143   2.037  -1.502  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.046   4.286  -0.873  1.00  0.00           H  
HETATM   52  H18 UNL     1       4.842   4.368   0.864  1.00  0.00           H  
HETATM   53  H19 UNL     1       5.673   2.330   1.941  1.00  0.00           H  
HETATM   54  H20 UNL     1       4.384  -0.275   2.502  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.990   0.240   1.934  1.00  0.00           H  
HETATM   56  H22 UNL     1       3.564  -3.908  -3.340  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.209  -1.776  -2.894  1.00  0.00           H  
HETATM   58  H24 UNL     1       1.000   1.840   0.309  1.00  0.00           H  
HETATM   59  H25 UNL     1       0.150   0.447   0.892  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.288   2.036  -0.381  1.00  0.00           H  
HETATM   61  H27 UNL     1      -0.443   1.638  -1.885  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   15   34
CONECT    3    4   13   38
CONECT    4    5
CONECT    5    6    9   39
CONECT    6    7    7    8
CONECT    9   10   11   40
CONECT   10   41
CONECT   11   12   13   42
CONECT   12   43
CONECT   13   14   44
CONECT   14   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   18   33
CONECT   18   19   32
CONECT   19   20   20   24
CONECT   20   21   50
CONECT   21   22   22   51
CONECT   22   23   52
CONECT   23   24   24   53
CONECT   24   25
CONECT   25   26   54   55
CONECT   26   27   27   28
CONECT   28   29   32   32
CONECT   29   30
CONECT   30   31   31   56
CONECT   31   32   57
CONECT   33   34   58   59
CONECT   34   60   61
END

HMDB0060596
     RDKit          3D
Ketotifen-N-glucuronide
 61 65  0  0  0  0  0  0  0  0999 V2000
   -1.8969   -0.0684   -2.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239    0.0858   -1.0618 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7759    0.3478   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    0.4577    0.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -0.2851    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    0.1730    3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -0.0862    3.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620    0.9201    3.8547 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8222   -0.1948    1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3918   -1.4073    1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176   -0.0668    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203    1.2983   -0.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -0.5641   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -1.9002   -0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852   -1.0998   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -1.2184   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.1046   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -0.1676   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    1.0188   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    2.1804   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330    3.4075   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    3.4090    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.2726    1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    1.0226    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -0.0948    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838   -1.3669    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -2.1824    1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -1.9032   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   -3.3070   -1.2325 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -3.2216   -2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -2.0887   -2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -1.4098   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    0.9622   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    1.2387   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    0.1392   -3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    0.6955   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   -1.0877   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    1.3769   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -1.3502    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641    0.5964    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2783   -1.5627    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401   -0.5475   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531    1.8655    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115   -0.4722   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -2.4699   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -1.1987    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -2.0349   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -2.1951   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -1.0723   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.0367   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    4.2865   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    4.3677    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    2.3297    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -0.2755    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899    0.2397    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -3.9081   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -1.7763   -2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999    1.8401    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    0.4469    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    2.0355   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    1.6380   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 17 33  1  0
 33 34  1  0
 34  2  1  0
 13  3  1  0
 32 18  1  0
 24 19  1  0
 32 28  2  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  5 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 30 56  1  0
 31 57  1  0
 33 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
M  CHG  2   2   1   8  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₇NO₇S

Average Molecular Weight

485.549

Monoisotopic Molecular Weight

485.150822913

IUPAC Name

1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-1-methyl-4-{8-oxo-6-thiatricyclo[8.4.0.0³,⁷]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidin-1-ium

Traditional Name

1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-1-methyl-4-{8-oxo-6-thiatricyclo[8.4.0.0³,⁷]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidin-1-ium

CAS Registry Number

Not Available

SMILES

C[N+]1(CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=C1C=CC=C2)C1OC(C(O)C(O)C1O)C([O-])=O

InChI Identifier

InChI=1S/C25H27NO7S/c1-26(24-21(30)19(28)20(29)22(33-24)25(31)32)9-6-13(7-10-26)18-15-5-3-2-4-14(15)12-17(27)23-16(18)8-11-34-23/h2-5,8,11,19-22,24,28-30H,6-7,9-10,12H2,1H3/b18-13-

InChI Key

WLTPAELNPGRIGG-AQTBWJFISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-glucuronides

Alternative Parents

Substituents

N-glucuronide
1-n-glucuronide
Glycosyl compound
N-glycosyl compound
Cycloheptathiophene
Aryl ketone
Aryl alkyl ketone
Beta-hydroxy acid
Hydroxy acid
Oxane
Piperidine
Pyran
Benzenoid
Thiophene
Heteroaromatic compound
Tetraalkylammonium salt
Secondary alcohol
Carboxylic acid salt
Ketone
Hemiaminal
Organoheterocyclic compound
Polyol
Azacycle
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organic oxide
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Organic salt
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 (HMDB: HMDB0060596)

Organ

Kidney (HMDB: HMDB0060596)
Liver (HMDB: HMDB0060596)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060596)

Cellular substructure

Cytoplasm (HMDB: HMDB0060596)

Source

Endogenous

Endogenous (HMDB: HMDB0060596)

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
Water Solubility	0.004 g/L	ALOGPS
logP	1.41	ALOGPS
logP	-2.9	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	156.01 m³·mol⁻¹	ChemAxon
Polarizability	49.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.753	30932474
DeepCCS	[M-H]-	195.357	30932474
DeepCCS	[M-2H]-	228.239	30932474
DeepCCS	[M+Na]+	203.665	30932474
AllCCS	[M+H]+	210.4	32859911
AllCCS	[M+H-H2O]+	208.7	32859911
AllCCS	[M+NH4]+	212.0	32859911
AllCCS	[M+Na]+	212.4	32859911
AllCCS	[M-H]-	206.2	32859911
AllCCS	[M+Na-2H]-	207.1	32859911
AllCCS	[M+HCOO]-	208.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.54 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1656 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1877.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	209.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	162.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	186.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	104.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	393.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	424.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	410.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	974.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	454.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1458.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	309.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	321.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	358.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	257.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	110.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ketotifen-N-glucuronide	C[N+]1(CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=C1C=CC=C2)C1OC(C(O)C(O)C1O)C([O-])=O	4784.5	Standard polar	33892256
Ketotifen-N-glucuronide	C[N+]1(CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=C1C=CC=C2)C1OC(C(O)C(O)C1O)C([O-])=O	2933.6	Standard non polar	33892256
Ketotifen-N-glucuronide	C[N+]1(CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=C1C=CC=C2)C1OC(C(O)C(O)C1O)C([O-])=O	4433.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ketotifen-N-glucuronide,1TMS,isomer #1	C[N+]1(C2OC(C(=O)[O-])C(O[Si](C)(C)C)C(O)C2O)CCC(=C2C3=CC=CC=C3CC(=O)C3=C2C=CS3)CC1	4123.4	Semi standard non polar	33892256
Ketotifen-N-glucuronide,1TMS,isomer #2	C[N+]1(C2OC(C(=O)[O-])C(O)C(O[Si](C)(C)C)C2O)CCC(=C2C3=CC=CC=C3CC(=O)C3=C2C=CS3)CC1	4131.0	Semi standard non polar	33892256
Ketotifen-N-glucuronide,1TMS,isomer #3	C[N+]1(C2OC(C(=O)[O-])C(O)C(O)C2O[Si](C)(C)C)CCC(=C2C3=CC=CC=C3CC(=O)C3=C2C=CS3)CC1	4124.5	Semi standard non polar	33892256
Ketotifen-N-glucuronide,2TMS,isomer #1	C[N+]1(C2OC(C(=O)[O-])C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CCC(=C2C3=CC=CC=C3CC(=O)C3=C2C=CS3)CC1	4050.0	Semi standard non polar	33892256
Ketotifen-N-glucuronide,2TMS,isomer #2	C[N+]1(C2OC(C(=O)[O-])C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CCC(=C2C3=CC=CC=C3CC(=O)C3=C2C=CS3)CC1	4056.4	Semi standard non polar	33892256
Ketotifen-N-glucuronide,2TMS,isomer #3	C[N+]1(C2OC(C(=O)[O-])C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CCC(=C2C3=CC=CC=C3CC(=O)C3=C2C=CS3)CC1	4058.0	Semi standard non polar	33892256
Ketotifen-N-glucuronide,3TMS,isomer #1	C[N+]1(C2OC(C(=O)[O-])C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CCC(=C2C3=CC=CC=C3CC(=O)C3=C2C=CS3)CC1	4025.8	Semi standard non polar	33892256
Ketotifen-N-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(C(=O)[O-])OC([N+]2(C)CCC(=C3C4=CC=CC=C4CC(=O)C4=C3C=CS4)CC2)C(O)C1O	4346.5	Semi standard non polar	33892256
Ketotifen-N-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(C(=O)[O-])OC([N+]2(C)CCC(=C3C4=CC=CC=C4CC(=O)C4=C3C=CS4)CC2)C1O	4351.8	Semi standard non polar	33892256
Ketotifen-N-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(C(=O)[O-])OC1[N+]1(C)CCC(=C2C3=CC=CC=C3CC(=O)C3=C2C=CS3)CC1	4339.5	Semi standard non polar	33892256
Ketotifen-N-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(C(=O)[O-])OC([N+]2(C)CCC(=C3C4=CC=CC=C4CC(=O)C4=C3C=CS4)CC2)C(O[Si](C)(C)C(C)(C)C)C1O	4426.7	Semi standard non polar	33892256
Ketotifen-N-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(C(=O)[O-])OC([N+]2(C)CCC(=C3C4=CC=CC=C4CC(=O)C4=C3C=CS4)CC2)C(O)C1O[Si](C)(C)C(C)(C)C	4430.0	Semi standard non polar	33892256
Ketotifen-N-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(C(=O)[O-])OC([N+]2(C)CCC(=C3C4=CC=CC=C4CC(=O)C4=C3C=CS4)CC2)C1O[Si](C)(C)C(C)(C)C	4437.1	Semi standard non polar	33892256
Ketotifen-N-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(C(=O)[O-])OC([N+]2(C)CCC(=C3C4=CC=CC=C4CC(=O)C4=C3C=CS4)CC2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4549.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ketotifen-N-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0009100000-c0938d2e54854ad13b9d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ketotifen-N-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-00di-1109000000-c729542c936a855d3457	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ketotifen-N-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ketotifen-N-glucuronide 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 - Ketotifen-N-glucuronide 10V, Positive-QTOF	splash10-029i-0014900000-9aa1c93cf2f3efbd4297	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketotifen-N-glucuronide 20V, Positive-QTOF	splash10-03di-5159200000-2cb1fe671b060a36b61b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketotifen-N-glucuronide 40V, Positive-QTOF	splash10-03dl-2194000000-553dfa13dabc4f76f8a1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketotifen-N-glucuronide 10V, Negative-QTOF	splash10-001i-0100900000-e0c05a66ec2bcbd8e788	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketotifen-N-glucuronide 20V, Negative-QTOF	splash10-0089-9800600000-2f373c371c240b5f2ba9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketotifen-N-glucuronide 40V, Negative-QTOF	splash10-0a5c-9300000000-087ab62e778f86469505	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

35031761

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

184837

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

Not Available

Showing metabocard for Ketotifen-N-glucuronide (HMDB0060596)

MOL for HMDB0060596 (Ketotifen-N-glucuronide)

3D MOL for HMDB0060596 (Ketotifen-N-glucuronide)

3D SDF for HMDB0060596 (Ketotifen-N-glucuronide)

3D-SDF for HMDB0060596 (Ketotifen-N-glucuronide)

PDB for HMDB0060596 (Ketotifen-N-glucuronide)

3D PDB for HMDB0060596 (Ketotifen-N-glucuronide)

SMILES for HMDB0060596 (Ketotifen-N-glucuronide)

INCHI for HMDB0060596 (Ketotifen-N-glucuronide)

Structure for HMDB0060596 (Ketotifen-N-glucuronide)

3D Structure for HMDB0060596 (Ketotifen-N-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra