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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5)transporters (2) Show 7 proteins XML

enzymes (5)transporters (2) Show 7 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:38 UTC

HMDB ID

HMDB0014476

Secondary Accession Numbers

HMDB14476

Metabolite Identification

Common Name

Ipratropium bromide

Description

Ipratropium bromide is only found in individuals that have used or taken this drug. It is a muscarinic antagonist structurally related to atropine but often considered safer and more effective for inhalation use. It is used for various bronchial disorders, in rhinitis, and as an antiarrhythmic. [PubChem]Ipratropium bromide is an anticholinergic agent. It blocks muscarinic cholinergic receptors, without specificity for subtypes, resulting in a decrease in the formation of cyclic guanosine monophosphate (cGMP). Most likely due to actions of cGMP on intracellular calcium, this results in decreased contractility of smooth muscle.

Structure

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

657309
  Mrv1652305171805312D          

 54 56  0  0  1  0            999 V2000
    4.3675    0.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -1.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -0.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    2.1846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0476    1.3740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8341    0.5770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2017    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268   -0.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    3.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587    3.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058   -1.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -2.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -2.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945   -3.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -3.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    2.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6526   -0.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    0.8075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    1.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274   -0.3283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783    0.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    1.6287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    1.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -0.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705   -0.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1594    3.9038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 51  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
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 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  CHG  1   4   1
M  END

HMDB0014476
     RDKit          3D
Ipratropium bromide
 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.2057    2.1439    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    0.6240    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0353   -0.0162   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    0.2278    0.1232 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.0777    0.3309    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -1.0321   -0.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4918   -0.7881   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    0.6673   -2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    1.1229   -0.7321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4236    0.9178   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -0.5252   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.7973   -0.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -1.1342   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -1.1984   -2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -1.4086   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -2.6225    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -2.4360    1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -0.2422    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    0.2877    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.3916    1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    1.9347    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    1.3957    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    0.2982   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -1.5165   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964    2.4582   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    2.7015    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552    2.3377    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934    0.4317    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943   -1.1199   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530    0.2192   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763    0.4399   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    1.4269    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    0.0076    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1357   -1.8393   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -1.4301   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524   -1.1133   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    1.2173   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    0.8732   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    2.1732   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    1.3612    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.5286   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.6546   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -1.6802   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -2.9198    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -3.4608   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -2.3566    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -0.0958    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    1.8038    2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    2.7966    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8914    1.8691    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8932   -1.8802    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 11 24  1  0
  9  4  1  0
 23 18  1  0
 24  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  6
  7 36  1  0
  7 37  1  0
  8 38  1  0
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 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
M  CHG  1   4   1
M  END

657309
  Mrv1652305171805312D          

 54 56  0  0  1  0            999 V2000
    4.3675    0.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -1.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -0.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    2.1846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0476    1.3740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8341    0.5770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2017    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268   -0.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2243   -0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1705   -0.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    3.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    0.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    2.9874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    2.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    2.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1594    3.9038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449    3.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    3.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -0.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -0.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -0.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -1.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185   -2.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -3.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864   -3.5366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -3.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 51  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
HMDB0014476

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]OC([H])([H])C([H])(C(=O)OC1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(C1([H])[H])[N+]2(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19?,21?

> <INCHI_KEY>
OEXHQOGQTVQTAT-BZQJJPTISA-N

> <FORMULA>
C20H30NO3

> <MOLECULAR_WEIGHT>
332.463

> <EXACT_MASS>
332.22202025

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.64715430439097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-8-ium

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-1.8177126204717458

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.14573979457521

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7350534138528033

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
105.8974

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azabicyclo[3.2.1]octan-8-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014476
     RDKit          3D
Ipratropium bromide
 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.2057    2.1439    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    0.6240    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0353   -0.0162   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    0.2278    0.1232 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.0777    0.3309    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -1.0321   -0.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4918   -0.7881   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    0.6673   -2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    1.1229   -0.7321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4236    0.9178   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -0.5252   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.7973   -0.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -1.1342   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -1.1984   -2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -1.4086   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -2.6225    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -2.4360    1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -0.2422    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    0.2877    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.3916    1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    1.9347    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    1.3957    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    0.2982   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -1.5165   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964    2.4582   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    2.7015    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552    2.3377    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934    0.4317    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943   -1.1199   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530    0.2192   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763    0.4399   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    1.4269    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    0.0076    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -0.1945    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357   -1.8393   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -1.4301   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524   -1.1133   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    1.2173   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    0.8732   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    2.1732   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    1.3612    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.5286   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.6546   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -1.6802   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -2.9198    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -3.4608   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -2.3566    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -0.0958    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    1.8038    2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    2.7966    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8914    1.8691    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341   -0.0794   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.8802    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -2.4463   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 11 24  1  0
  9  4  1  0
 23 18  1  0
 24  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  6
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  6
 10 41  1  0
 10 42  1  0
 11 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
M  CHG  1   4   1
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 657309                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  O   UNK     0       8.153   0.079   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.065  -2.428   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.811  -1.502   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      12.021   4.078   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0      13.156   2.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.757   1.077   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.310   1.781   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.911   0.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.024   2.085   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.877  -0.256   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.182   5.609   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.600   0.605   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.614   4.704   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.589   6.236   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.936   6.515   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.885  -1.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.438  -1.965   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.258  -0.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.171  -3.481   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.724  -4.008   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.351  -4.471   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.456  -5.525   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.083  -5.988   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.636  -6.515   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      13.494   3.829   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      12.418  -0.187   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      16.225   1.507   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      15.610   2.687   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      14.611  -0.613   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      15.826   0.020   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      10.017   3.040   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       9.078   2.215   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      10.252  -0.978   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      11.518  -0.963   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      12.282   6.559   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.902   1.256   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      11.003   5.576   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.742   5.093   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      10.226   3.832   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      13.977   5.364   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      14.461   6.624   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      13.201   7.108   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      11.497   7.287   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.164   7.076   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.375   5.742   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.666  -0.676   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.990  -0.361   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.781  -0.148   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.992  -3.394   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.248  -4.145   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.080  -0.888   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.559  -5.851   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.815  -6.602   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.470  -7.455   0.000  0.00  0.00           H+0
CONECT    1   12   16                                                       
CONECT    2   16                                                            
CONECT    3   18   51                                                       
CONECT    4    5    6   11   13                                             
CONECT    5    4    7    9   25                                             
CONECT    6    4    8   10   26                                             
CONECT    7    5    8   27   28                                             
CONECT    8    6    7   29   30                                             
CONECT    9    5   12   31   32                                             
CONECT   10    6   12   33   34                                             
CONECT   11    4   14   15   35                                             
CONECT   12    1    9   10   36                                             
CONECT   13    4   37   38   39                                             
CONECT   14   11   40   41   42                                             
CONECT   15   11   43   44   45                                             
CONECT   16    1    2   17                                                  
CONECT   17   16   18   19   46                                             
CONECT   18    3   17   47   48                                             
CONECT   19   17   20   21                                                  
CONECT   20   19   22   49                                                  
CONECT   21   19   23   50                                                  
CONECT   22   20   24   52                                                  
CONECT   23   21   24   53                                                  
CONECT   24   22   23   54                                                  
CONECT   25    5                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51    3                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

COMPND    HMDB0014476
HETATM    1  C1  UNL     1      -4.206   2.144   0.117  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.033   0.624   0.271  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.035  -0.016  -0.623  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.685   0.228   0.123  1.00  0.00           N1+
HETATM    5  C4  UNL     1      -2.078   0.331   1.443  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.448  -1.032  -0.511  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.492  -0.788  -2.018  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.203   0.667  -2.164  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.895   1.123  -0.732  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.424   0.918  -0.530  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.041  -0.525  -0.718  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.271  -0.797  -0.295  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.331  -1.134  -1.088  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.072  -1.198  -2.320  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.701  -1.409  -0.554  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.605  -2.623   0.346  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.746  -2.436   1.403  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.254  -0.242   0.159  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.563   0.288   1.219  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.063   1.392   1.912  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.268   1.935   1.504  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.955   1.396   0.438  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.448   0.298  -0.243  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.046  -1.516  -0.236  1.00  0.00           C  
HETATM   25  H1  UNL     1      -4.196   2.458  -0.926  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.549   2.701   0.792  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.255   2.338   0.488  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.393   0.432   1.329  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.994  -1.120  -0.634  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.053   0.219  -0.182  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.076   0.440  -1.636  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.118   1.427   1.702  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.057   0.008   1.520  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.702  -0.194   2.203  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.136  -1.839  -0.201  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.727  -1.430  -2.551  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.452  -1.113  -2.467  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.028   1.217  -2.613  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.299   0.873  -2.785  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.143   2.173  -0.588  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.032   1.361   0.405  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.079   1.529  -1.341  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.017  -0.655  -1.838  1.00  0.00           H  
HETATM   44  H20 UNL     1       4.401  -1.680  -1.366  1.00  0.00           H  
HETATM   45  H21 UNL     1       4.617  -2.920   0.707  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.248  -3.461  -0.290  1.00  0.00           H  
HETATM   47  H23 UNL     1       3.288  -2.357   2.230  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.620  -0.096   1.579  1.00  0.00           H  
HETATM   49  H25 UNL     1       3.513   1.804   2.746  1.00  0.00           H  
HETATM   50  H26 UNL     1       5.629   2.797   2.068  1.00  0.00           H  
HETATM   51  H27 UNL     1       6.891   1.869   0.172  1.00  0.00           H  
HETATM   52  H28 UNL     1       6.034  -0.079  -1.071  1.00  0.00           H  
HETATM   53  H29 UNL     1      -0.893  -1.880   0.793  1.00  0.00           H  
HETATM   54  H30 UNL     1      -0.924  -2.446  -0.873  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   28
CONECT    3   29   30   31
CONECT    4    5    6    9
CONECT    5   32   33   34
CONECT    6    7   24   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40
CONECT   10   11   41   42
CONECT   11   12   24   43
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   18   44
CONECT   16   17   45   46
CONECT   17   47
CONECT   18   19   19   23
CONECT   19   20   48
CONECT   20   21   21   49
CONECT   21   22   50
CONECT   22   23   23   51
CONECT   23   52
CONECT   24   53   54
END

HMDB0014476
     RDKit          3D
Ipratropium bromide
 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.2057    2.1439    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    0.6240    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0353   -0.0162   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    0.2278    0.1232 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.0777    0.3309    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -1.0321   -0.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4918   -0.7881   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    0.6673   -2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    1.1229   -0.7321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4236    0.9178   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -0.5252   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.7973   -0.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -1.1342   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -1.1984   -2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -1.4086   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -2.6225    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -2.4360    1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -0.2422    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    0.2877    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.3916    1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    1.9347    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    1.3957    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    0.2982   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -1.5165   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964    2.4582   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    2.7015    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552    2.3377    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934    0.4317    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943   -1.1199   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530    0.2192   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763    0.4399   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    1.4269    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    0.0076    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -0.1945    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357   -1.8393   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -1.4301   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524   -1.1133   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    1.2173   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    0.8732   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    2.1732   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    1.3612    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.5286   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.6546   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -1.6802   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -2.9198    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -3.4608   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -2.3566    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -0.0958    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    1.8038    2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    2.7966    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8914    1.8691    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341   -0.0794   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.8802    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -2.4463   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 11 24  1  0
  9  4  1  0
 23 18  1  0
 24  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  6
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  6
 10 41  1  0
 10 42  1  0
 11 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
M  CHG  1   4   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(endo,Syn)-(+-)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo[3.2.1]octane bromide	HMDB
3alpha-Hydroxy-8-isopropyl-1alphah,5alphah-tropanium bromide (+-)-tropate	HMDB
8-Isopropylnoratropine methobromide	HMDB
Bromure d'ipratropium	HMDB
Bromuro de ipratropio	HMDB
Ipratropii bromidum	HMDB
Ipratropium bromide (anhydrous)	HMDB
Ipratropium bromide anhydrous	HMDB
Ipratropiumbromid	HMDB
N-Isopropylnoratropinium bromomethylate	HMDB
3a-Hydroxy-8-isopropyl-1alphah,5alphah-tropanium bromide (+-)-tropate	HMDB
3a-Hydroxy-8-isopropyl-1alphah,5alphah-tropanium bromide (+-)-tropic acid	HMDB
3alpha-Hydroxy-8-isopropyl-1alphah,5alphah-tropanium bromide (+-)-tropic acid	HMDB
3Α-hydroxy-8-isopropyl-1alphah,5alphah-tropanium bromide (+-)-tropate	HMDB
3Α-hydroxy-8-isopropyl-1alphah,5alphah-tropanium bromide (+-)-tropic acid	HMDB
N-Isopropylnoratropinium bromomethylic acid	HMDB
Ipatropium bromide	HMDB
Ipratropium	HMDB
N-Isopropylatropine	HMDB
Bromide anhydrous, ipratropium	HMDB
Ipratropium bromide, (exo,syn)-isomer	HMDB
Anhydrous, ipratropium bromide	HMDB
Ipratropium bromide, (endo,anti)-isomer	HMDB
Ipratropium bromide, endo-isomer	HMDB
Itrop	HMDB
N Isopropylatropine	HMDB
(endo,Syn)-(+-)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo(3.2.1)octane	HMDB
Atrovent	HMDB
Bromide monohydrate, ipratropium	HMDB
Ipratropium bromide monohydrate	HMDB
Monohydrate, ipratropium bromide	HMDB
Ipratropium bromide	MeSH

Chemical Formula

C₂₀H₃₀NO₃

Average Molecular Weight

332.463

Monoisotopic Molecular Weight

332.22202025

IUPAC Name

(1R,5S)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-8-ium

Traditional Name

(1R,5S)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azabicyclo[3.2.1]octan-8-ium

CAS Registry Number

60205-81-4

SMILES

[H]OC([H])([H])C([H])(C(=O)OC1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(C1([H])[H])[N+]2(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19?,21?

InChI Key

OEXHQOGQTVQTAT-BZQJJPTISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Tropane alkaloids

Sub Class

Not Available

Direct Parent

Tropane alkaloids

Alternative Parents

Substituents

Tropane alkaloid
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Piperidine
N-alkylpyrrolidine
Benzenoid
Tetraalkylammonium salt
Pyrrolidine
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Amine
Organic nitrogen compound
Primary alcohol
Organic oxide
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Alcohol
Organic salt
Carbonyl group
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014476)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 - 232 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0007 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0007 g/L	ALOGPS
logP	0.89	ALOGPS
logP	-1.8	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	15.15	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105.9 m³·mol⁻¹	ChemAxon
Polarizability	37.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	158.823	30932474
DeepCCS	[M-H]-	157.099	30932474
DeepCCS	[M-2H]-	191.571	30932474
DeepCCS	[M+Na]+	165.049	30932474
AllCCS	[M+H]+	184.8	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	187.3	32859911
AllCCS	[M+Na]+	188.0	32859911
AllCCS	[M-H]-	187.0	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ipratropium bromide	[H]OC([H])([H])C([H])(C(=O)OC1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(C1([H])[H])[N+]2(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	3124.2	Standard polar	33892256
Ipratropium bromide	[H]OC([H])([H])C([H])(C(=O)OC1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(C1([H])[H])[N+]2(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	2369.4	Standard non polar	33892256
Ipratropium bromide	[H]OC([H])([H])C([H])(C(=O)OC1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(C1([H])[H])[N+]2(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	2204.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ipratropium bromide,1TMS,isomer #1	CC(C)[N+]1(C)[C@H]2CC[C@@H]1CC(OC(=O)C(CO[Si](C)(C)C)C1=CC=CC=C1)C2	2464.7	Semi standard non polar	33892256
Ipratropium bromide,1TBDMS,isomer #1	CC(C)[N+]1(C)[C@H]2CC[C@@H]1CC(OC(=O)C(CO[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)C2	2719.9	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 - Ipratropium bromide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipratropium bromide 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 - Ipratropium bromide 10V, Positive-QTOF	splash10-03di-0918300000-b292b4aff605436d7f7b	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipratropium bromide 20V, Positive-QTOF	splash10-0292-0942000000-1cf33395f8092c9122ae	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipratropium bromide 40V, Positive-QTOF	splash10-0zfr-4910000000-cb7eb3af827ba219b29a	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipratropium bromide 10V, Positive-QTOF	splash10-001i-0039000000-44291a0ae5bcb658c00d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipratropium bromide 20V, Positive-QTOF	splash10-00lr-0519000000-16ffce19d836e62bbfa9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipratropium bromide 40V, Positive-QTOF	splash10-00ai-2900000000-f035e245940770ea94e9	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

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	Taking drug identified by DrugBank entry DB00332	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00332	21059682	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

21865423

KEGG Compound ID

C07052

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ipratropium bromide

METLIN ID

Not Available

PubChem Compound

657309

PDB ID

Not Available

ChEBI ID

46659

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

# Abdine HH, Belala F, and Al-Badra AA. (2003). Ipratropium bromide: Methods of chemical and biochemical synthesis. In H.G. Brittain (Ed.). _Profiles of drug substances, excipients and related methodology_ (pp. 85-99). Amsterdam, Netherlands: Elsevier Academic Press.

Material Safety Data Sheet (MSDS)

Not Available

General References

Yamatake Y, Sasagawa S, Yanaura S, Okamiya Y: [Antiallergic asthma effect of ipatropium bromide (Sch 1000) in dogs (author's transl)]. Nihon Yakurigaku Zasshi. 1977 Oct;73(7):785-91. [PubMed:145994 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Keam SJ, Keating GM: Tiotropium bromide. A review of its use as maintenance therapy in patients with COPD. Treat Respir Med. 2004;3(4):247-68. [PubMed:15350163 ]

Enzyme Details

2. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Keam SJ, Keating GM: Tiotropium bromide. A review of its use as maintenance therapy in patients with COPD. Treat Respir Med. 2004;3(4):247-68. [PubMed:15350163 ]

Enzyme Details

3. Muscarinic acetylcholine receptor M3

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM3
Uniprot ID:: P20309
Molecular weight:: 66127.4

References

Wellington K: Ipratropium bromide HFA. Treat Respir Med. 2005;4(3):215-20; discussion 221-2. [PubMed:15987237 ]

Enzyme Details

4. Muscarinic acetylcholine receptor M1

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM1
Uniprot ID:: P11229
Molecular weight:: 51420.4

References

Wellington K: Ipratropium bromide HFA. Treat Respir Med. 2005;4(3):215-20; discussion 221-2. [PubMed:15987237 ]

Enzyme Details

5. Muscarinic acetylcholine receptor M2

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is adenylate cyclase inhibition
Gene Name:: CHRM2
Uniprot ID:: P08172
Molecular weight:: 51714.6

References

Wellington K: Ipratropium bromide HFA. Treat Respir Med. 2005;4(3):215-20; discussion 221-2. [PubMed:15987237 ]

Transporters

Enzyme Details

1. Solute carrier family 22 member 5

General function:: Involved in ion transmembrane transporter activity
Specific function:: Sodium-ion dependent, high affinity carnitine transporter. Involved in the active cellular uptake of carnitine. Transports one sodium ion with one molecule of carnitine. Also transports organic cations such as tetraethylammonium (TEA) without the involvement of sodium. Also relative uptake activity ratio of carnitine to TEA is 11.3
Gene Name:: SLC22A5
Uniprot ID:: O76082
Molecular weight:: 62751.1

References

Nakamura T, Nakanishi T, Haruta T, Shirasaka Y, Keogh JP, Tamai I: Transport of ipratropium, an anti-chronic obstructive pulmonary disease drug, is mediated by organic cation/carnitine transporters in human bronchial epithelial cells: implications for carrier-mediated pulmonary absorption. Mol Pharm. 2010 Feb 1;7(1):187-95. doi: 10.1021/mp900206j. [PubMed:20020740 ]

Enzyme Details

2. Solute carrier family 22 member 4

General function:: Involved in ion transmembrane transporter activity
Specific function:: Sodium-ion dependent, low affinity carnitine transporter. Probably transports one sodium ion with one molecule of carnitine. Also transports organic cations such as tetraethylammonium (TEA) without the involvement of sodium. Relative uptake activity ratio of carnitine to TEA is 1.78. A key substrate of this transporter seems to be ergothioneine (ET)
Gene Name:: SLC22A4
Uniprot ID:: Q9H015
Molecular weight:: 62154.5

References

Nakamura T, Nakanishi T, Haruta T, Shirasaka Y, Keogh JP, Tamai I: Transport of ipratropium, an anti-chronic obstructive pulmonary disease drug, is mediated by organic cation/carnitine transporters in human bronchial epithelial cells: implications for carrier-mediated pulmonary absorption. Mol Pharm. 2010 Feb 1;7(1):187-95. doi: 10.1021/mp900206j. [PubMed:20020740 ]

Showing metabocard for Ipratropium bromide (HMDB0014476)

MOL for HMDB0014476 (Ipratropium bromide)

3D MOL for HMDB0014476 (Ipratropium bromide)

3D SDF for HMDB0014476 (Ipratropium bromide)

3D-SDF for HMDB0014476 (Ipratropium bromide)

PDB for HMDB0014476 (Ipratropium bromide)

3D PDB for HMDB0014476 (Ipratropium bromide)

SMILES for HMDB0014476 (Ipratropium bromide)

INCHI for HMDB0014476 (Ipratropium bromide)

Structure for HMDB0014476 (Ipratropium bromide)

3D Structure for HMDB0014476 (Ipratropium bromide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

References

References

References

References

Transporters

References

References