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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:14:23 UTC

Update Date

2021-09-14 14:57:39 UTC

HMDB ID

HMDB0061042

Secondary Accession Numbers

HMDB61042

Metabolite Identification

Common Name

N-desethyloxybutynin

Description

N-desethyloxybutynin is a metabolite of oxybutynin. Oxybutynin (Ditropan, Lyrinel XL) is an anticholinergic medication used to relieve urinary and bladder difficulties, including frequent urination and inability to control urination, by decreasing muscle spasms of the bladder. It competitively antagonizes the M1, M2, and M3 subtypes of the muscarinic acetylcholine receptor. It also has direct spasmolytic effects on bladder smooth muscle as a calcium antagonist and local anesthetic, but at concentrations far above those used clinically. (Wikipedia)

Structure

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

HMDB0061042
     RDKit          3D
N-desethyloxybutynin
 51 52  0  0  0  0  0  0  0  0999 V2000
    7.0908   -0.6857   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630   -1.4214   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -0.4717   -1.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -0.0479    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.9040    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    1.6861    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    2.6451    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    1.9517    1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    1.0879    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    0.9264   -0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    0.3835    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608    0.7856    2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -1.0826    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -1.8526    1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -3.2324    1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -3.8960    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -3.1487   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -1.7754   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    0.7207   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -0.0627    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151    0.1577   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300    1.6138   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    2.4644    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399    2.1690   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395   -0.7582   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233   -1.1481   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    0.3955   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -2.2018   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -1.9243   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    0.3050   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    0.3956    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -0.9643    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    3.3451    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    3.2784    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    0.6808    2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   -1.4068    2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -3.8330    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -4.9798    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -3.6361   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -1.2276   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.3718   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910   -1.1451    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851    0.3368    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -0.0477   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -0.5261   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315    2.0315   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2279    1.6711   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    3.5232    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021    2.3488    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    2.7054    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    2.5909   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
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 12 35  1  0
 14 36  1  0
 15 37  1  0
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 18 40  1  0
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 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
M  END


  Mrv0541 07091309142D          

 24 25  0  0  0  0            999 V2000
   -2.2539    9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6039    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    8.4414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  3  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061042

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNCC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO3/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3

> <INCHI_KEY>
SNIBJKHIKIIGPR-UHFFFAOYSA-N

> <FORMULA>
C20H27NO3

> <MOLECULAR_WEIGHT>
329.4333

> <EXACT_MASS>
329.199093735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.70238793223525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(ethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.6982194346666657

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.533727746481196

> <JCHEM_PKA_STRONGEST_BASIC>
9.13667575924578

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
95.21899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(ethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061042
     RDKit          3D
N-desethyloxybutynin
 51 52  0  0  0  0  0  0  0  0999 V2000
    7.0908   -0.6857   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630   -1.4214   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -0.4717   -1.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -0.0479    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.9040    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    1.6861    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    2.6451    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    1.9517    1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    1.0879    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    0.9264   -0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    0.3835    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608    0.7856    2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -1.0826    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -1.8526    1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -3.2324    1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -3.8960    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -3.1487   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -1.7754   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    0.7207   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -0.0627    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151    0.1577   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300    1.6138   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    2.4644    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399    2.1690   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395   -0.7582   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233   -1.1481   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    0.3955   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -2.2018   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -1.9243   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    0.3050   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    0.3956    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -0.9643    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0004    3.2784    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    0.6808    2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2547   -1.2276   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.3718   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910   -1.1451    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851    0.3368    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -0.0477   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -0.5261   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315    2.0315   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2279    1.6711   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    3.5232    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021    2.3488    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    2.7054    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    2.5909   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
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  9 10  2  0
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 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
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 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  7 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      -4.207  18.067   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.207  16.527   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.461   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081   8.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.795   4.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.127   4.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   9.391   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.311   6.724   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540  13.447   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.206  12.677   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.795   5.747   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.127   5.747   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.771   9.391   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.771   6.724   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.874  14.217   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.127  11.907   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.461   6.517   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   8.057   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.461   9.597   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.461   8.057   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.874  15.757   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       3.795  10.367   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.921   8.057   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.127  10.367   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   21                                                       
CONECT    3    5    6                                                       
CONECT    4    7    8                                                       
CONECT    5    3   11                                                       
CONECT    6    3   12                                                       
CONECT    7    4   13                                                       
CONECT    8    4   14                                                       
CONECT    9   10   15                                                       
CONECT   10    9   16                                                       
CONECT   11    5   17                                                       
CONECT   12    6   17                                                       
CONECT   13    7   18                                                       
CONECT   14    8   18                                                       
CONECT   15    9   21                                                       
CONECT   16   10   24                                                       
CONECT   17   11   12   20                                                  
CONECT   18   13   14   20                                                  
CONECT   19   20   22   24                                                  
CONECT   20   17   18   19   23                                             
CONECT   21    2   15                                                       
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24   16   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0061042
HETATM    1  C1  UNL     1       7.091  -0.686  -1.341  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.763  -1.421  -1.456  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.654  -0.472  -1.279  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.702  -0.048   0.100  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.643   0.904   0.398  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.767   1.686   0.661  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.721   2.645   0.996  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.554   1.952   1.335  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.107   1.088   0.473  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.376   0.926  -0.669  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.323   0.383   0.868  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.661   0.786   2.179  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.159  -1.083   0.837  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.590  -1.853   1.919  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.464  -3.232   1.930  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.905  -3.896   0.859  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.480  -3.149  -0.207  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.608  -1.775  -0.211  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.510   0.721  -0.004  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.702  -0.063   0.497  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.815   0.158  -0.534  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.230   1.614  -0.536  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.287   2.464   0.282  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.840   2.169  -0.024  1.00  0.00           C  
HETATM   25  H1  UNL     1       7.439  -0.758  -0.294  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.823  -1.148  -2.063  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.964   0.396  -1.565  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.751  -2.202  -0.681  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.710  -1.924  -2.440  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.771   0.305  -1.944  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.725   0.396   0.265  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.612  -0.964   0.738  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.527   3.345   0.166  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.000   3.278   1.869  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.913   0.681   2.798  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.041  -1.407   2.800  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.800  -3.833   2.774  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.817  -4.980   0.892  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.043  -3.636  -1.050  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.255  -1.228  -1.095  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.226   0.372  -1.040  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.491  -1.145   0.538  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.985   0.337   1.484  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.351  -0.048  -1.521  1.00  0.00           H  
HETATM   45  H21 UNL     1      -5.644  -0.526  -0.308  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.332   2.031  -1.557  1.00  0.00           H  
HETATM   47  H23 UNL     1      -6.228   1.671  -0.055  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.477   3.523   0.006  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.502   2.349   1.362  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.247   2.705   0.772  1.00  0.00           H  
HETATM   51  H27 UNL     1      -2.563   2.591  -1.015  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30
CONECT    4    5   31   32
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8   33   34
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   13   19
CONECT   12   35
CONECT   13   14   14   18
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   40
CONECT   19   20   24   41
CONECT   20   21   42   43
CONECT   21   22   44   45
CONECT   22   23   46   47
CONECT   23   24   48   49
CONECT   24   50   51
END

HMDB0061042
     RDKit          3D
N-desethyloxybutynin
 51 52  0  0  0  0  0  0  0  0999 V2000
    7.0908   -0.6857   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630   -1.4214   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -0.4717   -1.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -0.0479    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.9040    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    1.6861    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    2.6451    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    1.9517    1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    1.0879    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    0.9264   -0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    0.3835    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608    0.7856    2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -1.0826    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -1.8526    1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -3.2324    1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -3.8960    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -3.1487   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -1.7754   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    0.7207   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -0.0627    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151    0.1577   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300    1.6138   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    2.4644    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399    2.1690   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395   -0.7582   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233   -1.1481   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    0.3955   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -2.2018   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -1.9243   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    0.3050   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    0.3956    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -0.9643    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    3.3451    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    3.2784    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    0.6808    2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   -1.4068    2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -3.8330    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -4.9798    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -3.6361   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -1.2276   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.3718   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910   -1.1451    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851    0.3368    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -0.0477   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -0.5261   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315    2.0315   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2279    1.6711   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    3.5232    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021    2.3488    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    2.7054    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    2.5909   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  7 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Desethyloxybutynin hydrochloride	HMDB
Desethyloxybutynin	HMDB
Deethyloxybutynin	HMDB

Chemical Formula

C₂₀H₂₇NO₃

Average Molecular Weight

329.4333

Monoisotopic Molecular Weight

329.199093735

IUPAC Name

4-(ethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Traditional Name

4-(ethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

CAS Registry Number

Not Available

SMILES

CCNCC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H27NO3/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3

InChI Key

SNIBJKHIKIIGPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Alcohol
Organooxygen compound
Organonitrogen compound
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0061042)
Liver (HMDB: HMDB0061042)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061042)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061042)

Cellular substructure

Cytoplasm (HMDB: HMDB0061042)
Membrane (HMDB: HMDB0061042)

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	0.0097 g/L	ALOGPS
logP	3.57	ALOGPS
logP	3.7	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.53	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	95.22 m³·mol⁻¹	ChemAxon
Polarizability	37.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.293	31661259
DarkChem	[M-H]-	178.978	31661259
DeepCCS	[M+H]+	175.284	30932474
DeepCCS	[M-H]-	172.926	30932474
DeepCCS	[M-2H]-	205.812	30932474
DeepCCS	[M+Na]+	181.377	30932474
AllCCS	[M+H]+	180.1	32859911
AllCCS	[M+H-H2O]+	177.1	32859911
AllCCS	[M+NH4]+	182.8	32859911
AllCCS	[M+Na]+	183.6	32859911
AllCCS	[M-H]-	182.7	32859911
AllCCS	[M+Na-2H]-	183.2	32859911
AllCCS	[M+HCOO]-	183.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-desethyloxybutynin	CCNCC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	2840.3	Standard polar	33892256
N-desethyloxybutynin	CCNCC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	2470.3	Standard non polar	33892256
N-desethyloxybutynin	CCNCC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	2464.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-desethyloxybutynin,1TMS,isomer #1	CCNCC#CCOC(=O)C(O[Si](C)(C)C)(C1=CC=CC=C1)C1CCCCC1	2500.0	Semi standard non polar	33892256
N-desethyloxybutynin,1TMS,isomer #2	CCN(CC#CCOC(=O)C(O)(C1=CC=CC=C1)C1CCCCC1)[Si](C)(C)C	2607.0	Semi standard non polar	33892256
N-desethyloxybutynin,2TMS,isomer #1	CCN(CC#CCOC(=O)C(O[Si](C)(C)C)(C1=CC=CC=C1)C1CCCCC1)[Si](C)(C)C	2638.4	Semi standard non polar	33892256
N-desethyloxybutynin,2TMS,isomer #1	CCN(CC#CCOC(=O)C(O[Si](C)(C)C)(C1=CC=CC=C1)C1CCCCC1)[Si](C)(C)C	2649.4	Standard non polar	33892256
N-desethyloxybutynin,2TMS,isomer #1	CCN(CC#CCOC(=O)C(O[Si](C)(C)C)(C1=CC=CC=C1)C1CCCCC1)[Si](C)(C)C	3133.9	Standard polar	33892256
N-desethyloxybutynin,1TBDMS,isomer #1	CCNCC#CCOC(=O)C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1CCCCC1	2732.0	Semi standard non polar	33892256
N-desethyloxybutynin,1TBDMS,isomer #2	CCN(CC#CCOC(=O)C(O)(C1=CC=CC=C1)C1CCCCC1)[Si](C)(C)C(C)(C)C	2855.9	Semi standard non polar	33892256
N-desethyloxybutynin,2TBDMS,isomer #1	CCN(CC#CCOC(=O)C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1CCCCC1)[Si](C)(C)C(C)(C)C	3129.4	Semi standard non polar	33892256
N-desethyloxybutynin,2TBDMS,isomer #1	CCN(CC#CCOC(=O)C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1CCCCC1)[Si](C)(C)C(C)(C)C	3022.2	Standard non polar	33892256
N-desethyloxybutynin,2TBDMS,isomer #1	CCN(CC#CCOC(=O)C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1CCCCC1)[Si](C)(C)C(C)(C)C	3277.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-desethyloxybutynin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1900000000-4a123f0b176519c2fc3c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desethyloxybutynin GC-MS (1 TMS) - 70eV, Positive	splash10-03di-2090000000-cd831d1779e1d268ecd6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desethyloxybutynin 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 - N-desethyloxybutynin 10V, Positive-QTOF	splash10-001i-9248000000-cb7374349dad6542fec4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desethyloxybutynin 20V, Positive-QTOF	splash10-0f6t-9010000000-a4a89bed8b1ca91c7f75	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desethyloxybutynin 40V, Positive-QTOF	splash10-05o0-9210000000-9fa6ae49ac6386202b86	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desethyloxybutynin 10V, Negative-QTOF	splash10-004r-2549000000-45cad05c4ab2b26f9be4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desethyloxybutynin 20V, Negative-QTOF	splash10-001i-8971000000-274216ec5535634280f9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desethyloxybutynin 40V, Negative-QTOF	splash10-003f-9400000000-cac65750d82ed0f6a204	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desethyloxybutynin 10V, Positive-QTOF	splash10-001i-0009000000-f804330f9d679c77bb9d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desethyloxybutynin 20V, Positive-QTOF	splash10-001r-9255000000-f63e560f42310ca82165	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desethyloxybutynin 40V, Positive-QTOF	splash10-001i-9000000000-5cdfd895e2557d91d720	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desethyloxybutynin 10V, Negative-QTOF	splash10-000i-0912000000-a600f0afea12c2cd8058	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desethyloxybutynin 20V, Negative-QTOF	splash10-000i-0910000000-4b6ee0cddd681b8b03f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desethyloxybutynin 40V, Negative-QTOF	splash10-059i-1900000000-5aada2a1677315527689	2021-09-24	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

133577

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 N-desethyloxybutynin (HMDB0061042)

MOL for HMDB0061042 (N-desethyloxybutynin)

3D MOL for HMDB0061042 (N-desethyloxybutynin)

3D SDF for HMDB0061042 (N-desethyloxybutynin)

3D-SDF for HMDB0061042 (N-desethyloxybutynin)

PDB for HMDB0061042 (N-desethyloxybutynin)

3D PDB for HMDB0061042 (N-desethyloxybutynin)

SMILES for HMDB0061042 (N-desethyloxybutynin)

INCHI for HMDB0061042 (N-desethyloxybutynin)

Structure for HMDB0061042 (N-desethyloxybutynin)

3D Structure for HMDB0061042 (N-desethyloxybutynin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra