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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:12:32 UTC

Update Date

2019-07-23 07:15:34 UTC

HMDB ID

HMDB0061013

Secondary Accession Numbers

HMDB61013

Metabolite Identification

Common Name

desmethylastemizole

Description

desmethylastemizole belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). desmethylastemizole is a very strong basic compound (based on its pKa). It has been withdrawn from the market in most countries because of rare but potentially fatal side effects. desmethylastemizole is a metabolite of astemizole. Astemizole (R43512, marketed under the brand name Hismanal) was a second generation antihistamine drug which has a long duration of action. Astemizole was discovered by Janssen Pharmaceutica in 1977.

Structure

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

637
  Mrv0541 02271201072D          

 33 37  0  0  0  0            999 V2000
    1.9121    4.8101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -4.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    2.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -4.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -4.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    4.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
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  4  7  1  0  0  0  0
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 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0061013
     RDKit          3D
desmethylastemizole
 62 66  0  0  0  0  0  0  0  0999 V2000
    8.4894    1.0692    1.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423    0.6128    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959    1.2600   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    0.8060   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -0.3100   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -0.8195   -1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.1177   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -0.2470   -0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    0.6448    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    0.2099    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -1.0411    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7273    0.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    0.3626    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    1.2616    1.5742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    2.1551    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    3.2818    2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    4.0508    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695    3.7061    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    2.5847   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051    1.8101    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    0.7106   -0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -0.0005   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798   -0.9939   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -2.2463   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304   -3.1578   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4494   -2.8296   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0881   -2.5745   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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 33  2  1  0
 31  8  1  0
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 31 60  1  0
 32 61  1  0
 33 62  1  0
M  END

637
  Mrv0541 02271201072D          

 33 37  0  0  0  0            999 V2000
    1.9121    4.8101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -4.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3412    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1159    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    2.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -4.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4630    4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061013

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)

> <INCHI_KEY>
LAGYWHSFHIMTPE-UHFFFAOYSA-N

> <FORMULA>
C27H29FN4O

> <MOLECULAR_WEIGHT>
444.5438

> <EXACT_MASS>
444.232539775

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.96743751196479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[4-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}amino)piperidin-1-yl]ethyl}phenol

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
5.024252068500214

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27020774175926

> <JCHEM_PKA_STRONGEST_BASIC>
8.740440562260783

> <JCHEM_POLAR_SURFACE_AREA>
53.32

> <JCHEM_REFRACTIVITY>
131.16090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[4-({1-[(4-fluorophenyl)methyl]-1,3-benzodiazol-2-yl}amino)piperidin-1-yl]ethyl}phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061013
     RDKit          3D
desmethylastemizole
 62 66  0  0  0  0  0  0  0  0999 V2000
    8.4894    1.0692    1.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423    0.6128    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959    1.2600   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    0.8060   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -0.3100   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -0.8195   -1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.1177   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -0.2470   -0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    0.6448    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    0.2099    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -1.0411    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7273    0.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    0.3626    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    1.2616    1.5742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    2.1551    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    3.2818    2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    4.0508    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695    3.7061    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    2.5847   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051    1.8101    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    0.7106   -0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -0.0005   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798   -0.9939   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -2.2463   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304   -3.1578   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4494   -2.8296   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4347   -3.7166   -0.1918 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7350   -1.5746   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357   -0.6932   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -2.0472    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -1.5436    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605   -0.9594    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228   -0.4852    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    1.7506    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816    2.1180   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    1.3386   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -0.6680   -2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -1.9164   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.5658   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    0.9551   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    1.6576    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    0.6853   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    0.9761    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.0950    2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -1.3752    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -1.3218   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    3.5624    3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6039    4.9363    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8052    4.3150    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327    2.3726   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -0.5175   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016    0.6981   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -2.5745   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602   -4.1115    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7827   -1.3368   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9743    0.2842   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -2.9091    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -2.4740   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -2.3021   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -1.6241    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486   -1.8497    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446   -1.0234    1.7887 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  1  0
  5 32  1  0
 32 33  2  0
 33  2  1  0
 31  8  1  0
 21 13  1  0
 29 23  1  0
 20 15  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 22 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 637                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  F   UNK     0       3.569   8.979   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0      17.344  -8.979   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      11.954  -2.310   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       9.644   1.691   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       7.205   2.930   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       7.205   0.451   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.414   0.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.644  -0.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.954   0.357   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.414  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.724  -0.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.724  -3.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.264  -3.644   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.104   1.691   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.034  -4.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.748   2.461   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.683   4.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.748   0.921   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414   3.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.655   5.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.574  -4.978   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.264  -6.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414   0.151   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.080   2.461   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080   0.921   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.344  -6.312   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.034  -7.645   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.148   5.223   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.133   7.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.574  -7.645   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.119   6.369   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.105   8.150   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.598   7.833   0.000  0.00  0.00           C+0
CONECT    1   33                                                            
CONECT    2   30                                                            
CONECT    3   10   11   12                                                  
CONECT    4    7   14                                                       
CONECT    5   14   16   17                                                  
CONECT    6   14   18                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    3    8                                                       
CONECT   11    3    9                                                       
CONECT   12    3   13                                                       
CONECT   13   12   15                                                       
CONECT   14    4    5    6                                                  
CONECT   15   13   21   22                                                  
CONECT   16    5   18   19                                                  
CONECT   17    5   20                                                       
CONECT   18    6   16   23                                                  
CONECT   19   16   24                                                       
CONECT   20   17   28   29                                                  
CONECT   21   15   26                                                       
CONECT   22   15   27                                                       
CONECT   23   18   25                                                       
CONECT   24   19   25                                                       
CONECT   25   23   24                                                       
CONECT   26   21   30                                                       
CONECT   27   22   30                                                       
CONECT   28   20   31                                                       
CONECT   29   20   32                                                       
CONECT   30    2   26   27                                                  
CONECT   31   28   33                                                       
CONECT   32   29   33                                                       
CONECT   33    1   31   32                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0061013
HETATM    1  O1  UNL     1       8.489   1.069   1.296  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.442   0.613   0.512  1.00  0.00           C  
HETATM    3  C2  UNL     1       7.096   1.260  -0.674  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.052   0.806  -1.457  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.335  -0.310  -1.061  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.213  -0.819  -1.883  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.929  -0.118  -1.609  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.521  -0.247  -0.262  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.402   0.645   0.058  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.911   0.210   1.415  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.061  -1.041   1.237  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.022  -0.727   0.337  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.879   0.363   0.590  1.00  0.00           C  
HETATM   14  N3  UNL     1      -1.857   1.262   1.574  1.00  0.00           N  
HETATM   15  C11 UNL     1      -2.822   2.155   1.418  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.240   3.282   2.117  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.288   4.051   1.716  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.970   3.706   0.570  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.570   2.585  -0.145  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.505   1.810   0.270  1.00  0.00           C  
HETATM   21  N4  UNL     1      -2.920   0.711  -0.226  1.00  0.00           N  
HETATM   22  C17 UNL     1      -3.324  -0.000  -1.418  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.380  -0.994  -1.092  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.119  -2.246  -0.602  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.130  -3.158  -0.300  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.449  -2.830  -0.486  1.00  0.00           C  
HETATM   27  F1  UNL     1      -7.435  -3.717  -0.192  1.00  0.00           F  
HETATM   28  C22 UNL     1      -6.735  -1.575  -0.979  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.736  -0.693  -1.270  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.982  -2.047   0.536  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.351  -1.544   0.274  1.00  0.00           C  
HETATM   32  C26 UNL     1       5.661  -0.959   0.100  1.00  0.00           C  
HETATM   33  C27 UNL     1       6.723  -0.485   0.883  1.00  0.00           C  
HETATM   34  H1  UNL     1       8.329   1.751   2.031  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.682   2.118  -0.934  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.805   1.339  -2.379  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.542  -0.668  -2.962  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.188  -1.916  -1.776  1.00  0.00           H  
HETATM   39  H6  UNL     1       2.167  -0.566  -2.319  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.946   0.955  -1.896  1.00  0.00           H  
HETATM   41  H8  UNL     1       1.838   1.658   0.169  1.00  0.00           H  
HETATM   42  H9  UNL     1       0.640   0.685  -0.720  1.00  0.00           H  
HETATM   43  H10 UNL     1       0.349   0.976   1.903  1.00  0.00           H  
HETATM   44  H11 UNL     1       1.828  -0.095   2.001  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.251  -1.375   2.224  1.00  0.00           H  
HETATM   46  H13 UNL     1      -1.144  -1.322  -0.510  1.00  0.00           H  
HETATM   47  H14 UNL     1      -2.711   3.562   3.015  1.00  0.00           H  
HETATM   48  H15 UNL     1      -4.604   4.936   2.276  1.00  0.00           H  
HETATM   49  H16 UNL     1      -5.805   4.315   0.245  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.133   2.373  -1.025  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.446  -0.517  -1.880  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.702   0.698  -2.207  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.088  -2.575  -0.432  1.00  0.00           H  
HETATM   54  H21 UNL     1      -4.860  -4.112   0.075  1.00  0.00           H  
HETATM   55  H22 UNL     1      -7.783  -1.337  -1.119  1.00  0.00           H  
HETATM   56  H23 UNL     1      -5.974   0.284  -1.664  1.00  0.00           H  
HETATM   57  H24 UNL     1       1.064  -2.909   1.234  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.484  -2.474  -0.377  1.00  0.00           H  
HETATM   59  H26 UNL     1       2.848  -2.302  -0.389  1.00  0.00           H  
HETATM   60  H27 UNL     1       2.910  -1.624   1.261  1.00  0.00           H  
HETATM   61  H28 UNL     1       5.149  -1.850   0.469  1.00  0.00           H  
HETATM   62  H29 UNL     1       6.945  -1.023   1.789  1.00  0.00           H  
CONECT    1    2   34
CONECT    2    3    3   33
CONECT    3    4   35
CONECT    4    5    5   36
CONECT    5    6   32
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   31
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   30   45
CONECT   12   13   46
CONECT   13   14   14   21
CONECT   14   15
CONECT   15   16   16   20
CONECT   16   17   47
CONECT   17   18   18   48
CONECT   18   19   49
CONECT   19   20   20   50
CONECT   20   21
CONECT   21   22
CONECT   22   23   51   52
CONECT   23   24   24   29
CONECT   24   25   53
CONECT   25   26   26   54
CONECT   26   27   28
CONECT   28   29   29   55
CONECT   29   56
CONECT   30   31   57   58
CONECT   31   59   60
CONECT   32   33   33   61
CONECT   33   62
END

HMDB0061013
     RDKit          3D
desmethylastemizole
 62 66  0  0  0  0  0  0  0  0999 V2000
    8.4894    1.0692    1.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423    0.6128    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959    1.2600   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    0.8060   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -0.3100   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -0.8195   -1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.1177   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -0.2470   -0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    0.6448    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    0.2099    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -1.0411    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7273    0.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    0.3626    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    1.2616    1.5742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    2.1551    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    3.2818    2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    4.0508    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695    3.7061    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    2.5847   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051    1.8101    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    0.7106   -0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -0.0005   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798   -0.9939   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -2.2463   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304   -3.1578   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4494   -2.8296   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4347   -3.7166   -0.1918 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7350   -1.5746   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357   -0.6932   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -2.0472    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -1.5436    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605   -0.9594    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228   -0.4852    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    1.7506    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816    2.1180   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    1.3386   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -0.6680   -2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -1.9164   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.5658   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    0.9551   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    1.6576    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    0.6853   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    0.9761    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.0950    2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -1.3752    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -1.3218   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    3.5624    3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6039    4.9363    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8052    4.3150    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327    2.3726   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -0.5175   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016    0.6981   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -2.5745   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602   -4.1115    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7827   -1.3368   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9743    0.2842   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -2.9091    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -2.4740   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -2.3021   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -1.6241    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486   -1.8497    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446   -1.0234    1.7887 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  1  0
  5 32  1  0
 32 33  2  0
 33  2  1  0
 31  8  1  0
 21 13  1  0
 29 23  1  0
 20 15  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 22 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Desmethylasteizole	HMDB
Demethylastemizole	HMDB

Chemical Formula

C₂₇H₂₉FN₄O

Average Molecular Weight

444.5438

Monoisotopic Molecular Weight

444.232539775

IUPAC Name

4-{2-[4-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}amino)piperidin-1-yl]ethyl}phenol

Traditional Name

4-{2-[4-({1-[(4-fluorophenyl)methyl]-1,3-benzodiazol-2-yl}amino)piperidin-1-yl]ethyl}phenol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1

InChI Identifier

InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)

InChI Key

LAGYWHSFHIMTPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Phenethylamine
Fluorobenzene
Halobenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Secondary aliphatic/aromatic amine
Aralkylamine
Monocyclic benzene moiety
Aminoimidazole
N-substituted imidazole
Aryl fluoride
Piperidine
Aryl halide
Benzenoid
Azole
Heteroaromatic compound
Imidazole
Tertiary aliphatic amine
Tertiary amine
Secondary amine
Azacycle
Organic oxygen compound
Organopnictogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0061013)
Liver (HMDB: HMDB0061013)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061013)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061013)

Cellular substructure

Cytoplasm (HMDB: HMDB0061013)
Membrane (HMDB: HMDB0061013)

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	0.012 g/L	ALOGPS
logP	4.61	ALOGPS
logP	5.02	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.27	ChemAxon
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.32 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	131.16 m³·mol⁻¹	ChemAxon
Polarizability	49.97 Å³	ChemAxon
Number of Rings	5	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]+	205.211	30932474
DeepCCS	[M-H]-	202.853	30932474
DeepCCS	[M-2H]-	236.423	30932474
DeepCCS	[M+Na]+	211.652	30932474
AllCCS	[M+H]+	209.8	32859911
AllCCS	[M+H-H2O]+	207.8	32859911
AllCCS	[M+NH4]+	211.6	32859911
AllCCS	[M+Na]+	212.2	32859911
AllCCS	[M-H]-	202.3	32859911
AllCCS	[M+Na-2H]-	202.2	32859911
AllCCS	[M+HCOO]-	202.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
desmethylastemizole	OC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1	5285.3	Standard polar	33892256
desmethylastemizole	OC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1	3581.5	Standard non polar	33892256
desmethylastemizole	OC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1	4027.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
desmethylastemizole,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN2CCC(NC3=NC4=CC=CC=C4N3CC3=CC=C(F)C=C3)CC2)C=C1	3827.4	Semi standard non polar	33892256
desmethylastemizole,1TMS,isomer #2	C[Si](C)(C)N(C1=NC2=CC=CC=C2N1CC1=CC=C(F)C=C1)C1CCN(CCC2=CC=C(O)C=C2)CC1	3925.5	Semi standard non polar	33892256
desmethylastemizole,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN2CCC(N(C3=NC4=CC=CC=C4N3CC3=CC=C(F)C=C3)[Si](C)(C)C)CC2)C=C1	3805.2	Semi standard non polar	33892256
desmethylastemizole,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN2CCC(N(C3=NC4=CC=CC=C4N3CC3=CC=C(F)C=C3)[Si](C)(C)C)CC2)C=C1	3418.6	Standard non polar	33892256
desmethylastemizole,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN2CCC(N(C3=NC4=CC=CC=C4N3CC3=CC=C(F)C=C3)[Si](C)(C)C)CC2)C=C1	4573.5	Standard polar	33892256
desmethylastemizole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN2CCC(NC3=NC4=CC=CC=C4N3CC3=CC=C(F)C=C3)CC2)C=C1	4074.5	Semi standard non polar	33892256
desmethylastemizole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC2=CC=CC=C2N1CC1=CC=C(F)C=C1)C1CCN(CCC2=CC=C(O)C=C2)CC1	4142.9	Semi standard non polar	33892256
desmethylastemizole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN2CCC(N(C3=NC4=CC=CC=C4N3CC3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)CC2)C=C1	4196.9	Semi standard non polar	33892256
desmethylastemizole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN2CCC(N(C3=NC4=CC=CC=C4N3CC3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)CC2)C=C1	3751.2	Standard non polar	33892256
desmethylastemizole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN2CCC(N(C3=NC4=CC=CC=C4N3CC3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)CC2)C=C1	4631.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - desmethylastemizole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1922000000-c98f28a3104a2ef628bb	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - desmethylastemizole GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-2921110000-307f0f2a9fdd6b9674bc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - desmethylastemizole 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 - desmethylastemizole 10V, Positive-QTOF	splash10-0002-0310900000-a2a9355703cb20dcc254	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desmethylastemizole 20V, Positive-QTOF	splash10-0aba-0923300000-89fdcfe14846bb668223	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desmethylastemizole 40V, Positive-QTOF	splash10-0a4i-3910000000-cdd49767367952de0861	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desmethylastemizole 10V, Negative-QTOF	splash10-0006-0000900000-29e6a2d75655e492f90b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desmethylastemizole 20V, Negative-QTOF	splash10-0006-0135900000-3667bce0df880c37b386	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desmethylastemizole 40V, Negative-QTOF	splash10-01qc-2891000000-cb38bd3ecf181008836c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desmethylastemizole 10V, Positive-QTOF	splash10-0002-0000900000-65d2016bf991fea2a1ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desmethylastemizole 20V, Positive-QTOF	splash10-0002-0300900000-482987ad2b816152a425	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desmethylastemizole 40V, Positive-QTOF	splash10-00dl-4913600000-1a79a646880ac4901805	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desmethylastemizole 10V, Negative-QTOF	splash10-0006-0000900000-e9b9bed3b367eff0a545	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desmethylastemizole 20V, Negative-QTOF	splash10-0006-0000900000-7e30f90ad320c448b3b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desmethylastemizole 40V, Negative-QTOF	splash10-01q9-0971200000-d3fb0fef17824eb76aab	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155805

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

Not Available

Showing metabocard for desmethylastemizole (HMDB0061013)

MOL for HMDB0061013 (desmethylastemizole)

3D MOL for HMDB0061013 (desmethylastemizole)

3D SDF for HMDB0061013 (desmethylastemizole)

3D-SDF for HMDB0061013 (desmethylastemizole)

PDB for HMDB0061013 (desmethylastemizole)

3D PDB for HMDB0061013 (desmethylastemizole)

SMILES for HMDB0061013 (desmethylastemizole)

INCHI for HMDB0061013 (desmethylastemizole)

Structure for HMDB0061013 (desmethylastemizole)

3D Structure for HMDB0061013 (desmethylastemizole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra