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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 02:52:04 UTC

HMDB ID

HMDB0015686

Secondary Accession Numbers

HMDB15686

Metabolite Identification

Common Name

Pipazethate

Description

Pipazethate, also known as pipazetic acid or lenopect, belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. Pipazethate is a drug which is used for the treatment of cough. Based on a literature review very few articles have been published on Pipazethate.

Structure

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

22425
  Mrv0541 02241214202D          

 28 31  0  0  0  0            999 V2000
    3.8495   -3.9045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    2.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -2.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -2.2258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0015686
     RDKit          3D
Pipazethate
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.1181    2.8848    0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    1.6559    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    1.4442   -0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    2.4030   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    1.7349   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423    0.7855    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    0.0859    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    0.9335    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    0.1944   -0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -0.3260   -1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -1.2084   -1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493   -1.4485   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -1.8195    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -0.6152    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    0.6672    0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -0.7017   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -1.1022   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -2.4212   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -3.4057   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -3.0192   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -1.7083   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -1.3435    0.1972 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2849    0.3904    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4907    0.9436    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6438    2.2978    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717    3.0469    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086    2.4689    0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528    1.1392    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    2.7469    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    3.2907   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    1.3140   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    2.5754   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -0.4064   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.7182    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    1.6901   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    1.4917    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    0.5479   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -0.8115   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315   -2.1845   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825   -0.8210   -2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -0.4950   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4637   -2.2623   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499   -2.0748    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -2.6835    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954    0.0071    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -0.9732    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -0.4219   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -2.7153   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -4.4380   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -3.7856   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3798    0.3169    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5940    2.7427    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5607    4.1113    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 14  9  1  0
 28 15  1  0
 21 16  1  0
 28 23  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END

22425
  Mrv0541 02241214202D          

 28 31  0  0  0  0            999 V2000
    3.8495   -3.9045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    2.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -2.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -2.2258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015686

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(OCCOCCN1CCCCC1)N1C2=CC=CC=C2SC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2

> <INCHI_KEY>
DTVJXCOMJLLMAK-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O3S

> <MOLECULAR_WEIGHT>
399.507

> <EXACT_MASS>
399.161662371

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.86337211393993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(piperidin-1-yl)ethoxy]ethyl 9-thia-2,4-diazatricyclo[8.4.0.0³,⁸]tetradeca-1(14),3(8),4,6,10,12-hexaene-2-carboxylate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.766595732999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.963372545950813

> <JCHEM_POLAR_SURFACE_AREA>
54.900000000000006

> <JCHEM_REFRACTIVITY>
111.42540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipazethate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015686
     RDKit          3D
Pipazethate
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.1181    2.8848    0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    1.6559    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    1.4442   -0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    2.4030   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    1.7349   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423    0.7855    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    0.0859    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    0.9335    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    0.1944   -0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -0.3260   -1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -1.2084   -1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493   -1.4485   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -1.8195    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -0.6152    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    0.6672    0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -0.7017   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -1.1022   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -2.4212   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -3.4057   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -3.0192   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -1.7083   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -1.3435    0.1972 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2849    0.3904    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4907    0.9436    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6438    2.2978    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717    3.0469    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086    2.4689    0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528    1.1392    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    2.7469    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    3.2907   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    1.3140   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    2.5754   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -0.4064   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.7182    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    1.6901   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    1.4917    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    0.5479   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -0.8115   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315   -2.1845   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825   -0.8210   -2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -0.4950   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4637   -2.2623   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499   -2.0748    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -2.6835    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954    0.0071    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -0.9732    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -0.4219   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -2.7153   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -4.4380   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -3.7856   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3798    0.3169    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5940    2.7427    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5607    4.1113    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 14  9  1  0
 28 15  1  0
 21 16  1  0
 28 23  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 22425                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       7.186  -7.288   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       9.853   1.952   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.519  -1.898   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.852  -1.898   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      12.520   5.032   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       7.186  -4.208   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       9.896  -4.155   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.854   4.262   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.520   6.572   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.188   5.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.854   7.342   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.188   6.572   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.187   4.262   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.187   2.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.853   0.412   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.519  -0.358   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.852  -4.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.519  -4.978   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.852  -6.518   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.519  -6.518   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.186  -2.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.475  -4.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.475  -7.342   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.896  -7.342   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080  -4.946   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.080  -6.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.291  -6.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.291  -4.946   0.000  0.00  0.00           C+0
CONECT    1   19   20                                                       
CONECT    2   14   15                                                       
CONECT    3   16   21                                                       
CONECT    4   21                                                            
CONECT    5    8    9   13                                                  
CONECT    6   17   18   21                                                  
CONECT    7   18   28                                                       
CONECT    8    5   10                                                       
CONECT    9    5   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11                                                       
CONECT   13    5   14                                                       
CONECT   14    2   13                                                       
CONECT   15    2   16                                                       
CONECT   16    3   15                                                       
CONECT   17    6   19   22                                                  
CONECT   18    6    7   20                                                  
CONECT   19    1   17   23                                                  
CONECT   20    1   18   24                                                  
CONECT   21    3    4    6                                                  
CONECT   22   17   25                                                       
CONECT   23   19   26                                                       
CONECT   24   20   27                                                       
CONECT   25   22   26                                                       
CONECT   26   23   25                                                       
CONECT   27   24   28                                                       
CONECT   28    7   27                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0015686
HETATM    1  O1  UNL     1      -3.118   2.885   0.397  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.829   1.656   0.124  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.521   1.444  -0.146  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.508   2.403  -0.153  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.824   1.735  -0.507  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.042   0.785   0.466  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.205   0.086   0.222  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.447   0.934   0.200  1.00  0.00           C  
HETATM    9  N1  UNL     1       4.654   0.194  -0.029  1.00  0.00           N  
HETATM   10  C6  UNL     1       4.713  -0.326  -1.331  1.00  0.00           C  
HETATM   11  C7  UNL     1       5.916  -1.208  -1.595  1.00  0.00           C  
HETATM   12  C8  UNL     1       6.749  -1.449  -0.368  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.822  -1.819   0.756  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.973  -0.615   1.072  1.00  0.00           C  
HETATM   15  N2  UNL     1      -3.835   0.667   0.124  1.00  0.00           N  
HETATM   16  C11 UNL     1      -3.548  -0.702  -0.177  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.269  -1.102  -0.486  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.973  -2.421  -0.782  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.931  -3.406  -0.785  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.211  -3.019  -0.478  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.501  -1.708  -0.185  1.00  0.00           C  
HETATM   22  S1  UNL     1      -6.207  -1.343   0.197  1.00  0.00           S  
HETATM   23  C17 UNL     1      -6.285   0.390   0.522  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.491   0.944   0.842  1.00  0.00           C  
HETATM   25  C19 UNL     1      -7.644   2.298   1.114  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.472   3.047   1.035  1.00  0.00           C  
HETATM   27  N3  UNL     1      -5.309   2.469   0.719  1.00  0.00           N  
HETATM   28  C21 UNL     1      -5.153   1.139   0.451  1.00  0.00           C  
HETATM   29  H1  UNL     1      -0.374   2.747   0.913  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.700   3.291  -0.752  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.758   1.314  -1.515  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.564   2.575  -0.488  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.039  -0.406  -0.786  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.263  -0.718   1.010  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.293   1.690  -0.621  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.480   1.492   1.181  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.830   0.548  -2.043  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.775  -0.812  -1.667  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.532  -2.185  -1.957  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.582  -0.821  -2.384  1.00  0.00           H  
HETATM   41  H13 UNL     1       7.260  -0.495  -0.126  1.00  0.00           H  
HETATM   42  H14 UNL     1       7.464  -2.262  -0.609  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.450  -2.075   1.637  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.207  -2.684   0.484  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.595   0.007   1.784  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.134  -0.973   1.698  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.462  -0.422  -0.512  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.962  -2.715  -1.023  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.732  -4.438  -1.011  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.005  -3.786  -0.471  1.00  0.00           H  
HETATM   51  H23 UNL     1      -8.380   0.317   0.891  1.00  0.00           H  
HETATM   52  H24 UNL     1      -8.594   2.743   1.367  1.00  0.00           H  
HETATM   53  H25 UNL     1      -6.561   4.111   1.243  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   14
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   45   46
CONECT   15   16   28
CONECT   16   17   17   21
CONECT   17   18   47
CONECT   18   19   19   48
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22
CONECT   22   23
CONECT   23   24   24   28
CONECT   24   25   51
CONECT   25   26   26   52
CONECT   26   27   53
CONECT   27   28   28
END

HMDB0015686
     RDKit          3D
Pipazethate
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.1181    2.8848    0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    1.6559    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    1.4442   -0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    2.4030   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    1.7349   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423    0.7855    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    0.0859    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    0.9335    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    0.1944   -0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -0.3260   -1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -1.2084   -1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493   -1.4485   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -1.8195    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -0.6152    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    0.6672    0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -0.7017   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -1.1022   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -2.4212   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -3.4057   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -3.0192   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -1.7083   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -1.3435    0.1972 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2849    0.3904    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4907    0.9436    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6438    2.2978    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717    3.0469    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086    2.4689    0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528    1.1392    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    2.7469    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    3.2907   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    1.3140   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    2.5754   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -0.4064   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.7182    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    1.6901   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    1.4917    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    0.5479   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -0.8115   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315   -2.1845   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825   -0.8210   -2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -0.4950   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4637   -2.2623   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499   -2.0748    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -2.6835    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954    0.0071    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -0.9732    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -0.4219   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -2.7153   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -4.4380   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -3.7856   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3798    0.3169    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5940    2.7427    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5607    4.1113    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 14  9  1  0
 28 15  1  0
 21 16  1  0
 28 23  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pipazetate	Kegg
Pipazetic acid	Generator
Pipazethic acid	Generator
Lenopect	HMDB
Selvigon	HMDB
Theratuss	HMDB
Pipazethate monohydrochloride	HMDB
10H-Pyrido(3,2-b)(1,4)-benzothiadiazine-10- carboxylic acid 2-(2-piperidinoethoxy)ethyl ester D 254	HMDB
Pipazetate hydrochloride	HMDB

Chemical Formula

C₂₁H₂₅N₃O₃S

Average Molecular Weight

399.507

Monoisotopic Molecular Weight

399.161662371

IUPAC Name

2-[2-(piperidin-1-yl)ethoxy]ethyl 9-thia-2,4-diazatricyclo[8.4.0.0³,⁸]tetradeca-1(14),3(8),4,6,10,12-hexaene-2-carboxylate

Traditional Name

pipazethate

CAS Registry Number

2167-85-3

SMILES

O=C(OCCOCCN1CCCCC1)N1C2=CC=CC=C2SC2=C1N=CC=C2

InChI Identifier

InChI=1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2

InChI Key

DTVJXCOMJLLMAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Diarylthioethers

Alternative Parents

Substituents

Diarylthioether
Benzothiazine
Para-thiazine
Piperidine
Pyridine
Imidolactam
Benzenoid
Heteroaromatic compound
Carbamic acid ester
Carbonic acid derivative
Tertiary amine
Tertiary aliphatic amine
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Amine
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015686)

Source

Exogenous

Exogenous (HMDB: HMDB0015686)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	0.042 g/L	ALOGPS
logP	3.4	ALOGPS
logP	3.77	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	54.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.43 m³·mol⁻¹	ChemAxon
Polarizability	42.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	188.281	31661259
DarkChem	[M-H]-	184.66	31661259
DeepCCS	[M+H]+	186.096	30932474
DeepCCS	[M-H]-	183.601	30932474
DeepCCS	[M-2H]-	217.229	30932474
DeepCCS	[M+Na]+	193.031	30932474
AllCCS	[M+H]+	193.2	32859911
AllCCS	[M+H-H2O]+	190.8	32859911
AllCCS	[M+NH4]+	195.4	32859911
AllCCS	[M+Na]+	196.0	32859911
AllCCS	[M-H]-	188.6	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	189.2	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.	5.46 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7728 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.59 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	33.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2010.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	208.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	184.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	114.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	396.0 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	513.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	156.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1052.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	345.2 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	1504.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	313.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	366.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	392.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	264.7 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	113.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pipazethate	O=C(OCCOCCN1CCCCC1)N1C2=CC=CC=C2SC2=C1N=CC=C2	4347.4	Standard polar	33892256
Pipazethate	O=C(OCCOCCN1CCCCC1)N1C2=CC=CC=C2SC2=C1N=CC=C2	3075.1	Standard non polar	33892256
Pipazethate	O=C(OCCOCCN1CCCCC1)N1C2=CC=CC=C2SC2=C1N=CC=C2	3122.7	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 - Pipazethate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9220000000-751ba4cac993b129eba1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pipazethate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pipazethate 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 - Pipazethate 10V, Positive-QTOF	splash10-0udi-0190100000-54283ca34ab737e54305	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipazethate 20V, Positive-QTOF	splash10-0udi-0290000000-5d47843aac7422a4e394	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipazethate 40V, Positive-QTOF	splash10-0pb9-3950000000-06376b1834e3a5e1fe8d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipazethate 10V, Negative-QTOF	splash10-0002-0946000000-809abb9f864f2e07cbcd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipazethate 20V, Negative-QTOF	splash10-000f-3980000000-075929904641cf497de4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipazethate 40V, Negative-QTOF	splash10-01ot-5900000000-c76506830675b963d5ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipazethate 10V, Positive-QTOF	splash10-0udi-0110900000-57906210329c33f2e4ae	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipazethate 20V, Positive-QTOF	splash10-0udi-1281900000-ce1a941b3e55ba83e170	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipazethate 40V, Positive-QTOF	splash10-0udj-6696000000-d0a21a6ce7d09d3ed754	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipazethate 10V, Negative-QTOF	splash10-0002-0009000000-534a1dda708793e4c431	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipazethate 20V, Negative-QTOF	splash10-0002-4829000000-3bec2923e2bda7e5a908	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipazethate 40V, Negative-QTOF	splash10-0002-1900000000-71c50282b061e1f0caea	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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 DB08796	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB08796	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB08796

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pipazetate

METLIN ID

Not Available

PubChem Compound

22425

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 Pipazethate (HMDB0015686)

MOL for HMDB0015686 (Pipazethate)

3D MOL for HMDB0015686 (Pipazethate)

3D SDF for HMDB0015686 (Pipazethate)

3D-SDF for HMDB0015686 (Pipazethate)

PDB for HMDB0015686 (Pipazethate)

3D PDB for HMDB0015686 (Pipazethate)

SMILES for HMDB0015686 (Pipazethate)

INCHI for HMDB0015686 (Pipazethate)

Structure for HMDB0015686 (Pipazethate)

3D Structure for HMDB0015686 (Pipazethate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra