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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:05 UTC

HMDB ID

HMDB0015695

Secondary Accession Numbers

HMDB15695

Metabolite Identification

Common Name

Roxatidine acetate

Description

Roxatidine acetate is only found in individuals that have used or taken this drug. It is a specific and competitive H2 receptor antagonist. It is currently approved in South Africa under the tradename Roxit.The H2 antagonists are competitive inhibitors of histamine at the parietal cell H2 receptor. They suppress the normal secretion of acid by parietal cells and the meal-stimulated secretion of acid. They accomplish this by two mechanisms: histamine released by ECL cells in the stomach is blocked from binding on parietal cell H2 receptors which stimulate acid secretion, and other substances that promote acid secretion (such as gastrin and acetylcholine) have a reduced effect on parietal cells when the H2 receptors are blocked.

Structure

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

HMDB0015695
     RDKit          3D
Roxatidine acetate
 53 54  0  0  0  0  0  0  0  0999 V2000
    7.2513    1.9661   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    0.5895   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -0.2289   -1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561    0.2174    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837   -1.0959    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775   -1.4425    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8091   -2.6241    1.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347   -0.5056    0.9337 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -0.8288    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -1.9031    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -2.1832    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -1.0259    0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -1.0363    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -2.2127    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -2.2683    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -1.1030    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    0.0840    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    1.2881    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    1.4739   -0.6678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793    2.7190   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2283    2.4437   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8961    1.7501   -1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    0.8832   -2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8957    0.4296   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    0.0910    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0372    1.9948   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    2.7272   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979    2.2222   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774   -1.8493    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647   -1.1404    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    0.4949    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -1.1702    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    0.0723    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -1.5936   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -2.8530    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -2.6728    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -2.9132   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -3.0898    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439   -3.1807    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -1.1003    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    1.3447    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    2.1673    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850    3.2893   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936    3.3903    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106    1.8655    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7270    3.4127   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6506    1.0537   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3982    2.4320   -2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578    1.3806   -2.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3624   -0.0233   -2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -0.4123   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493    0.1531   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    1.0133    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 25  2  0
 25 13  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
M  END

5105
  Mrv0541 02241214202D          

 25 26  0  0  0  0            999 V2000
    5.2224    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  2  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015695

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)

> <INCHI_KEY>
SMTZFNFIKUPEJC-UHFFFAOYSA-N

> <FORMULA>
C19H28N2O4

> <MOLECULAR_WEIGHT>
348.4366

> <EXACT_MASS>
348.204907394

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26218922025028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}carbamoyl)methyl acetate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.3130373466666667

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.878283416135496

> <JCHEM_PKA_STRONGEST_BASIC>
8.828420921346199

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
96.31859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
roxatidine acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015695
     RDKit          3D
Roxatidine acetate
 53 54  0  0  0  0  0  0  0  0999 V2000
    7.2513    1.9661   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    0.5895   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -0.2289   -1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561    0.2174    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837   -1.0959    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775   -1.4425    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8091   -2.6241    1.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347   -0.5056    0.9337 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -0.8288    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -1.9031    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -2.1832    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -1.0259    0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -1.0363    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -2.2127    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -2.2683    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -1.1030    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    0.0840    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    1.2881    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    1.4739   -0.6678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793    2.7190   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2283    2.4437   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8961    1.7501   -1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    0.8832   -2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8957    0.4296   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    0.0910    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0372    1.9948   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    2.7272   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979    2.2222   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774   -1.8493    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647   -1.1404    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    0.4949    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -1.1702    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    0.0723    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -1.5936   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -2.8530    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -2.6728    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -2.9132   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -3.0898    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439   -3.1807    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -1.1003    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    1.3447    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    2.1673    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850    3.2893   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936    3.3903    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106    1.8655    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7270    3.4127   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6506    1.0537   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3982    2.4320   -2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578    1.3806   -2.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3624   -0.0233   -2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -0.4123   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493    0.1531   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    1.0133    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 25  2  0
 25 13  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 5105                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       9.748   1.540   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.747  -6.930   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.415  -5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080  -6.930   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      13.750   6.930   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       7.081  -3.080   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.083   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.750   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.083   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.417   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.417   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.416   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.416   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.082   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.750   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.082   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.750   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.416   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.748   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.415  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.415  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.081  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.747  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414  -9.240   0.000  0.00  0.00           C+0
CONECT    1   16   19                                                       
CONECT    2   23   24                                                       
CONECT    3   22                                                            
CONECT    4   24                                                            
CONECT    5    7    8   12                                                  
CONECT    6   21   22                                                       
CONECT    7    5   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   11                                                       
CONECT   10    7   11                                                       
CONECT   11    9   10                                                       
CONECT   12    5   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13   17                                                       
CONECT   16    1   14   18                                                  
CONECT   17   15   18                                                       
CONECT   18   16   17                                                       
CONECT   19    1   20                                                       
CONECT   20   19   21                                                       
CONECT   21    6   20                                                       
CONECT   22    3    6   23                                                  
CONECT   23    2   22                                                       
CONECT   24    2    4   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0015695
HETATM    1  C1  UNL     1       7.251   1.966  -1.482  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.107   0.589  -0.930  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.454  -0.229  -1.614  1.00  0.00           O  
HETATM    4  O2  UNL     1       7.656   0.217   0.270  1.00  0.00           O  
HETATM    5  C3  UNL     1       7.484  -1.096   0.750  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.077  -1.442   1.024  1.00  0.00           C  
HETATM    7  O3  UNL     1       5.809  -2.624   1.352  1.00  0.00           O  
HETATM    8  N1  UNL     1       5.035  -0.506   0.934  1.00  0.00           N  
HETATM    9  C5  UNL     1       3.646  -0.829   1.195  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.132  -1.903   0.257  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.684  -2.183   0.589  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.884  -1.026   0.441  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.482  -1.036   0.690  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.092  -2.213   1.098  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.446  -2.268   1.357  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.202  -1.103   1.198  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.627   0.084   0.794  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.448   1.288   0.637  1.00  0.00           C  
HETATM   19  N2  UNL     1      -3.999   1.474  -0.668  1.00  0.00           N  
HETATM   20  C14 UNL     1      -4.779   2.719  -0.628  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.228   2.444  -0.319  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.896   1.750  -1.490  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.852   0.883  -2.162  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.896   0.430  -1.081  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.262   0.091   0.545  1.00  0.00           C  
HETATM   26  H1  UNL     1       8.037   1.995  -2.260  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.388   2.727  -0.690  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.298   2.222  -1.997  1.00  0.00           H  
HETATM   29  H4  UNL     1       7.977  -1.849   0.090  1.00  0.00           H  
HETATM   30  H5  UNL     1       8.065  -1.140   1.712  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.247   0.495   0.675  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.548  -1.170   2.245  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.019   0.072   1.060  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.169  -1.594  -0.794  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.679  -2.853   0.436  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.549  -2.673   1.566  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.318  -2.913  -0.181  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.471  -3.090   1.208  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.944  -3.181   1.677  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.266  -1.100   1.389  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.275   1.345   1.393  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.801   2.167   0.855  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.685   3.289  -1.566  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.394   3.390   0.179  1.00  0.00           H  
HETATM   45  H20 UNL     1      -6.311   1.866   0.620  1.00  0.00           H  
HETATM   46  H21 UNL     1      -6.727   3.413  -0.175  1.00  0.00           H  
HETATM   47  H22 UNL     1      -7.651   1.054  -1.040  1.00  0.00           H  
HETATM   48  H23 UNL     1      -7.398   2.432  -2.176  1.00  0.00           H  
HETATM   49  H24 UNL     1      -5.358   1.381  -2.999  1.00  0.00           H  
HETATM   50  H25 UNL     1      -6.362  -0.023  -2.545  1.00  0.00           H  
HETATM   51  H26 UNL     1      -4.316  -0.412  -1.463  1.00  0.00           H  
HETATM   52  H27 UNL     1      -5.549   0.153  -0.202  1.00  0.00           H  
HETATM   53  H28 UNL     1      -0.797   1.013   0.228  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   29   30
CONECT    6    7    7    8
CONECT    8    9   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13
CONECT   13   14   14   25
CONECT   14   15   38
CONECT   15   16   16   39
CONECT   16   17   40
CONECT   17   18   25   25
CONECT   18   19   41   42
CONECT   19   20   24
CONECT   20   21   43   44
CONECT   21   22   45   46
CONECT   22   23   47   48
CONECT   23   24   49   50
CONECT   24   51   52
CONECT   25   53
END

HMDB0015695
     RDKit          3D
Roxatidine acetate
 53 54  0  0  0  0  0  0  0  0999 V2000
    7.2513    1.9661   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    0.5895   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -0.2289   -1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561    0.2174    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837   -1.0959    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775   -1.4425    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8091   -2.6241    1.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347   -0.5056    0.9337 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -0.8288    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -1.9031    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -2.1832    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -1.0259    0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -1.0363    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -2.2127    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -2.2683    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -1.1030    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    0.0840    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    1.2881    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    1.4739   -0.6678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793    2.7190   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2283    2.4437   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8961    1.7501   -1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    0.8832   -2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8957    0.4296   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    0.0910    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0372    1.9948   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    2.7272   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979    2.2222   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774   -1.8493    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647   -1.1404    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    0.4949    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -1.1702    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    0.0723    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -1.5936   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -2.8530    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -2.6728    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -2.9132   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -3.0898    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439   -3.1807    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -1.1003    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    1.3447    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    2.1673    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850    3.2893   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936    3.3903    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106    1.8655    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7270    3.4127   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6506    1.0537   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3982    2.4320   -2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578    1.3806   -2.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3624   -0.0233   -2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -0.4123   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493    0.1531   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    1.0133    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 25  2  0
 25 13  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Roxatidine acetic acid	Generator
ROXATIDINE	HMDB
Aceroxatidine	HMDB
Pifatidine	HMDB
Roxatidina	HMDB
Roxatidinum	HMDB
Roxatidine acetate hydrochloride	HMDB
Zarocs	HMDB
Roxiwas	HMDB

Chemical Formula

C₁₉H₂₈N₂O₄

Average Molecular Weight

348.4366

Monoisotopic Molecular Weight

348.204907394

IUPAC Name

({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}carbamoyl)methyl acetate

Traditional Name

roxatidine acetate

CAS Registry Number

78628-28-1

SMILES

CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1

InChI Identifier

InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)

InChI Key

SMTZFNFIKUPEJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

N-benzylpiperidines

Alternative Parents

Substituents

N-benzylpiperidine
Phenoxy compound
Benzylamine
Phenol ether
Phenylmethylamine
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Amine
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015695)

Source

Exogenous

Exogenous (HMDB: HMDB0015695)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Roxatidine acetate Action Pathway (PathBank: SMP0000734)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 - 146 (hydrochloride salt)	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	0.061 g/L	ALOGPS
logP	2.27	ALOGPS
logP	1.31	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.87 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	96.32 m³·mol⁻¹	ChemAxon
Polarizability	39.26 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]+	182.5	31661259
DarkChem	[M-H]-	179.978	31661259
DeepCCS	[M+H]+	185.235	30932474
DeepCCS	[M-H]-	182.877	30932474
DeepCCS	[M-2H]-	215.763	30932474
DeepCCS	[M+Na]+	191.328	30932474
AllCCS	[M+H]+	181.6	32859911
AllCCS	[M+H-H2O]+	179.0	32859911
AllCCS	[M+NH4]+	183.9	32859911
AllCCS	[M+Na]+	184.6	32859911
AllCCS	[M-H]-	182.4	32859911
AllCCS	[M+Na-2H]-	183.1	32859911
AllCCS	[M+HCOO]-	184.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.9 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2149 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.77 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	50.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1394.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	179.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	93.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	318.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	370.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	486.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	787.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	332.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1138.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	270.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	540.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	318.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	80.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Roxatidine acetate	CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1	2994.9	Standard polar	33892256
Roxatidine acetate	CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1	2743.5	Standard non polar	33892256
Roxatidine acetate	CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1	2796.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Roxatidine acetate,1TMS,isomer #1	CC(=O)OCC(=O)N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C	2798.5	Semi standard non polar	33892256
Roxatidine acetate,1TMS,isomer #1	CC(=O)OCC(=O)N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C	2632.4	Standard non polar	33892256
Roxatidine acetate,1TMS,isomer #1	CC(=O)OCC(=O)N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C	3628.5	Standard polar	33892256
Roxatidine acetate,1TBDMS,isomer #1	CC(=O)OCC(=O)N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C(C)(C)C	2992.3	Semi standard non polar	33892256
Roxatidine acetate,1TBDMS,isomer #1	CC(=O)OCC(=O)N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C(C)(C)C	2797.6	Standard non polar	33892256
Roxatidine acetate,1TBDMS,isomer #1	CC(=O)OCC(=O)N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C(C)(C)C	3708.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Roxatidine acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9760000000-71f6584b19a0f5b1ab87	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxatidine acetate 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Roxatidine acetate 35V, Positive-QTOF	splash10-006t-0945000000-793ce59b362fbcb99704	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxatidine acetate 10V, Positive-QTOF	splash10-0002-1393000000-5d3a5b061a40e81444ef	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxatidine acetate 20V, Positive-QTOF	splash10-01pk-2981000000-98094c93da0344b9e863	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxatidine acetate 40V, Positive-QTOF	splash10-08mi-5910000000-e230f67660b30078b21a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxatidine acetate 10V, Negative-QTOF	splash10-052e-9535000000-c5e7ccdb9ff9018af093	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxatidine acetate 20V, Negative-QTOF	splash10-0006-7922000000-ee09764a33843ac386b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxatidine acetate 40V, Negative-QTOF	splash10-0006-9600000000-7aa008037322a24c0054	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxatidine acetate 10V, Positive-QTOF	splash10-0002-0098000000-761f3342cee5cf0bff8e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxatidine acetate 20V, Positive-QTOF	splash10-000t-2291000000-f58f1ae6b429f7bc9ec1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxatidine acetate 40V, Positive-QTOF	splash10-0002-9600000000-1ac26d856ca188b5f8a4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxatidine acetate 10V, Negative-QTOF	splash10-002g-7597000000-39442e924ae1cb6d3a5b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxatidine acetate 20V, Negative-QTOF	splash10-0a4i-9312000000-6aab40c58e448964af98	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxatidine acetate 40V, Negative-QTOF	splash10-0a4l-9000000000-5c40d562e4dddf6501e7	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Roxatidine acetate Action Pathway		Not Available

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 DB08806	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB08806	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB08806

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4926

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Roxatidine acetate

METLIN ID

Not Available

PubChem Compound

5105

PDB ID

Not Available

ChEBI ID

171339

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

Product Insert [Link]

Enzymes

Enzyme Details

1. Histamine H2 receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The H2 subclass of histamine receptors mediates gastric acid secretion. Also appears to regulate gastrointestinal motility and intestinal secretion. Possible role in regulating cell growth and differentiation. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase and, through a separate G protein-dependent mechanism, the phosphoinositide/protein kinase (PKC) signaling pathway
Gene Name:: HRH2
Uniprot ID:: P25021
Molecular weight:: 40097.7

References

Agrawal SS, Alvin Jose M: Roxatidine, an H(2) receptor blocker, is an estrogenic compound--experimental evidence. Syst Biol Reprod Med. 2010 Aug;56(4):286-91. doi: 10.3109/19396368.2010.496894. [PubMed:20718616 ]

Showing metabocard for Roxatidine acetate (HMDB0015695)

MOL for HMDB0015695 (Roxatidine acetate)

3D MOL for HMDB0015695 (Roxatidine acetate)

3D SDF for HMDB0015695 (Roxatidine acetate)

3D-SDF for HMDB0015695 (Roxatidine acetate)

PDB for HMDB0015695 (Roxatidine acetate)

3D PDB for HMDB0015695 (Roxatidine acetate)

SMILES for HMDB0015695 (Roxatidine acetate)

INCHI for HMDB0015695 (Roxatidine acetate)

Structure for HMDB0015695 (Roxatidine acetate)

3D Structure for HMDB0015695 (Roxatidine acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References