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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:06:19 UTC

Update Date

2021-09-26 23:17:57 UTC

HMDB ID

HMDB0260039

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Zolantidine

Description

N-(2,3-dihydro-1,3-benzothiazol-2-ylidene)-3-{3-[(piperidin-1-yl)methyl]phenoxy}propan-1-amine 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. Based on a literature review very few articles have been published on N-(2,3-dihydro-1,3-benzothiazol-2-ylidene)-3-{3-[(piperidin-1-yl)methyl]phenoxy}propan-1-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Zolantidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Zolantidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309122101062D          

 27 30  0  0  0  0            999 V2000
   -0.4073   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -3.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200   -3.5261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -4.6821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
M  END

HMDB0260039
     RDKit          3D
Zolantidine
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.1434    1.7178    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    1.0462    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653   -0.3147    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.0954    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6907   -0.3789    0.3607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9127   -1.1019    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1148   -0.4666   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9084   -0.3716   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020   -0.9038   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -0.0286   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -0.9448    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -0.2670    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.9686    0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -0.5394    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.3511    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    0.7789    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -0.3699    0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -0.2821    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.8337    0.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621    0.7912   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6003    1.8957   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9090    1.6922   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5370    0.4678   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203   -0.6222   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3615   -0.4391   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367   -1.4716    0.1959 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    1.0866    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    2.8097   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    1.5823    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -2.0417    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095   -1.2890    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8767   -2.1624    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0767   -1.0185    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3953    0.5063    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9736   -1.1510    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6841   -0.8719   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8886    0.7081   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918   -1.9544   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880   -0.6742   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    1.0180   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -0.2316   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -2.0156    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.0052   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403   -1.4772   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -0.3224    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.1621    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    1.3497   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.4552    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -1.3197    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264    2.9052   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    2.5559   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5786    0.3153   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0695   -1.6227   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    1.6946   -0.1346 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
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 12 27  2  0
 27  1  1  0
 10  5  1  0
 26 18  1  0
 25 20  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
M  END


  Mrv1652309122101062D          

 27 30  0  0  0  0            999 V2000
   -0.4073   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -3.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200   -3.5261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -4.6821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260039

> <DATABASE_NAME>
hmdb

> <SMILES>
C(CNC1=NC2=CC=CC=C2S1)COC1=CC=CC(CN2CCCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3OS/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)

> <INCHI_KEY>
KUBONGDXTUOOLM-UHFFFAOYSA-N

> <FORMULA>
C22H27N3OS

> <MOLECULAR_WEIGHT>
381.54

> <EXACT_MASS>
381.187483675

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.919895592088906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)-1,3-benzothiazol-2-amine

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
4.766272142333334

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.590839443133525

> <JCHEM_PKA_STRONGEST_BASIC>
8.743733448194945

> <JCHEM_POLAR_SURFACE_AREA>
37.39

> <JCHEM_REFRACTIVITY>
112.89810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}-1,3-benzothiazol-2-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0260039
     RDKit          3D
Zolantidine
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.1434    1.7178    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    1.0462    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653   -0.3147    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.0954    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6907   -0.3789    0.3607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9127   -1.1019    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1148   -0.4666   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9084   -0.3716   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020   -0.9038   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -0.0286   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -0.9448    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -0.2670    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.9686    0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -0.5394    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.3511    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    0.7789    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -0.3699    0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -0.2821    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.8337    0.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621    0.7912   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6003    1.8957   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9090    1.6922   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5370    0.4678   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203   -0.6222   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3615   -0.4391   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367   -1.4716    0.1959 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    1.0866    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    2.8097   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    1.5823    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -2.0417    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095   -1.2890    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8767   -2.1624    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0767   -1.0185    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3953    0.5063    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9736   -1.1510    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6841   -0.8719   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8886    0.7081   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918   -1.9544   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880   -0.6742   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    1.0180   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -0.2316   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -2.0156    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.0052   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403   -1.4772   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -0.3224    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.1621    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    1.3497   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.4552    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -1.3197    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264    2.9052   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    2.5559   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5786    0.3153   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0695   -1.6227   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    1.6946   -0.1346 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
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 12 27  2  0
 27  1  1  0
 10  5  1  0
 26 18  1  0
 25 20  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.760  -8.748   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.760  -7.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.573  -6.438   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.907  -7.208   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.907  -8.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.573  -9.518   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.241  -6.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.574  -7.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.908  -6.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.242  -7.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.242  -8.748   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.908  -9.518   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.574  -8.748   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.575  -6.438   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.909  -7.208   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.243  -6.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.576  -7.208   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      13.910  -6.438   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      15.244  -7.208   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      16.651  -6.582   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      17.681  -7.726   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.221  -7.726   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.991  -9.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.221 -10.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.681 -10.394   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.911  -9.060   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0      15.405  -8.740   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0260039
HETATM    1  C1  UNL     1      -2.143   1.718   0.149  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.312   1.046   0.394  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.265  -0.315   0.595  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.531  -1.095   0.866  1.00  0.00           C  
HETATM    5  N1  UNL     1      -5.691  -0.379   0.361  1.00  0.00           N  
HETATM    6  C5  UNL     1      -6.913  -1.102   0.657  1.00  0.00           C  
HETATM    7  C6  UNL     1      -8.115  -0.467  -0.006  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.908  -0.372  -1.513  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.502  -0.904  -1.835  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.552  -0.029  -1.023  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.054  -0.945   0.543  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.853  -0.267   0.293  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.312  -0.969   0.254  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.605  -0.539   0.065  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.182   0.351   1.130  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.596   0.779   0.805  1.00  0.00           C  
HETATM   17  N2  UNL     1       4.427  -0.370   0.703  1.00  0.00           N  
HETATM   18  C15 UNL     1       5.831  -0.282   0.379  1.00  0.00           C  
HETATM   19  N3  UNL     1       6.492   0.834   0.146  1.00  0.00           N  
HETATM   20  C16 UNL     1       7.762   0.791  -0.138  1.00  0.00           C  
HETATM   21  C17 UNL     1       8.600   1.896  -0.411  1.00  0.00           C  
HETATM   22  C18 UNL     1       9.909   1.692  -0.692  1.00  0.00           C  
HETATM   23  C19 UNL     1      10.537   0.468  -0.742  1.00  0.00           C  
HETATM   24  C20 UNL     1       9.720  -0.622  -0.475  1.00  0.00           C  
HETATM   25  C21 UNL     1       8.362  -0.439  -0.181  1.00  0.00           C  
HETATM   26  S1  UNL     1       7.037  -1.472   0.196  1.00  0.00           S  
HETATM   27  C22 UNL     1      -0.909   1.087   0.093  1.00  0.00           C  
HETATM   28  H1  UNL     1      -2.150   2.810  -0.016  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.270   1.582   0.432  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.426  -2.042   0.297  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.609  -1.289   1.953  1.00  0.00           H  
HETATM   32  H5  UNL     1      -6.877  -2.162   0.396  1.00  0.00           H  
HETATM   33  H6  UNL     1      -7.077  -1.019   1.755  1.00  0.00           H  
HETATM   34  H7  UNL     1      -8.395   0.506   0.442  1.00  0.00           H  
HETATM   35  H8  UNL     1      -8.974  -1.151   0.150  1.00  0.00           H  
HETATM   36  H9  UNL     1      -8.684  -0.872  -2.089  1.00  0.00           H  
HETATM   37  H10 UNL     1      -7.889   0.708  -1.766  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.392  -1.954  -1.573  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.288  -0.674  -2.907  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.862   1.018  -1.260  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.491  -0.232  -1.321  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.004  -2.016   0.700  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.655  -0.005  -0.939  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.240  -1.477  -0.038  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.306  -0.322   2.054  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.519   1.162   1.404  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.659   1.350  -0.144  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.942   1.455   1.610  1.00  0.00           H  
HETATM   49  H22 UNL     1       4.031  -1.320   0.868  1.00  0.00           H  
HETATM   50  H23 UNL     1       8.226   2.905  -0.402  1.00  0.00           H  
HETATM   51  H24 UNL     1      10.551   2.556  -0.902  1.00  0.00           H  
HETATM   52  H25 UNL     1      11.579   0.315  -0.966  1.00  0.00           H  
HETATM   53  H26 UNL     1      10.069  -1.623  -0.479  1.00  0.00           H  
HETATM   54  H27 UNL     1      -0.012   1.695  -0.135  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   29
CONECT    3    4   11   11
CONECT    4    5   30   31
CONECT    5    6   10
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   40   41
CONECT   11   12   42
CONECT   12   13   27   27
CONECT   13   14
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   49
CONECT   18   19   19   26
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22   50
CONECT   22   23   23   51
CONECT   23   24   52
CONECT   24   25   25   53
CONECT   25   26
CONECT   27   54
END

HMDB0260039
     RDKit          3D
Zolantidine
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.1434    1.7178    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    1.0462    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653   -0.3147    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.0954    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6907   -0.3789    0.3607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9127   -1.1019    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1148   -0.4666   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9084   -0.3716   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020   -0.9038   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -0.0286   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -0.9448    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -0.2670    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.9686    0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -0.5394    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.3511    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    0.7789    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -0.3699    0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -0.2821    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.8337    0.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621    0.7912   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6003    1.8957   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9090    1.6922   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5370    0.4678   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203   -0.6222   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3615   -0.4391   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367   -1.4716    0.1959 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    1.0866    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    2.8097   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    1.5823    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -2.0417    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095   -1.2890    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8767   -2.1624    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0767   -1.0185    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3953    0.5063    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9736   -1.1510    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6841   -0.8719   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8886    0.7081   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918   -1.9544   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880   -0.6742   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    1.0180   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -0.2316   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -2.0156    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.0052   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403   -1.4772   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -0.3224    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.1621    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    1.3497   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.4552    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -1.3197    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264    2.9052   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    2.5559   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5786    0.3153   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0695   -1.6227   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    1.6946   -0.1346 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
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 12 27  2  0
 27  1  1  0
 10  5  1  0
 26 18  1  0
 25 20  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3-(3-(Piperidinomethyl)phenoxy)propylamino)benzothiazole	MeSH
SK And F 95282	MeSH
SK And F-95282	MeSH

Chemical Formula

C₂₂H₂₇N₃OS

Average Molecular Weight

381.54

Monoisotopic Molecular Weight

381.187483675

IUPAC Name

N-(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)-1,3-benzothiazol-2-amine

Traditional Name

N-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}-1,3-benzothiazol-2-amine

CAS Registry Number

Not Available

SMILES

C(CNC1=NC2=CC=CC=C2S1)COC1=CC=CC(CN2CCCCC2)=C1

InChI Identifier

InChI=1S/C22H27N3OS/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)

InChI Key

KUBONGDXTUOOLM-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
1,3-benzothiazole
Benzylamine
Phenoxy compound
Phenol ether
Phenylmethylamine
Aralkylamine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Thiazole
Azole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Isothiourea
Azacycle
Ether
Organic oxygen compound
Amine
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen 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: 31557052)

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
logP	5.54	ALOGPS
logP	4.77	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	15.59	ChemAxon
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.39 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	112.9 m³·mol⁻¹	ChemAxon
Polarizability	43.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	192.669	32859911
AllCCS	[M+H-H2O]+	190.231	32859911
AllCCS	[M+Na]+	195.553	32859911
AllCCS	[M+NH4]+	194.912	32859911
AllCCS	[M-H]-	187.734	32859911
AllCCS	[M+Na-2H]-	187.927	32859911
AllCCS	[M+HCOO]-	188.282	32859911
DeepCCS	[M+H]+	187.635	30932474
DeepCCS	[M-H]-	185.277	30932474
DeepCCS	[M-2H]-	218.887	30932474
DeepCCS	[M+Na]+	194.114	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zolantidine	C(CNC1=NC2=CC=CC=C2S1)COC1=CC=CC(CN2CCCCC2)=C1	4159.2	Standard polar	33892256
Zolantidine	C(CNC1=NC2=CC=CC=C2S1)COC1=CC=CC(CN2CCCCC2)=C1	3182.7	Standard non polar	33892256
Zolantidine	C(CNC1=NC2=CC=CC=C2S1)COC1=CC=CC(CN2CCCCC2)=C1	3522.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zolantidine,1TMS,isomer #1	C[Si](C)(C)N(CCCOC1=CC=CC(CN2CCCCC2)=C1)C1=NC2=CC=CC=C2S1	3363.9	Semi standard non polar	33892256
Zolantidine,1TMS,isomer #1	C[Si](C)(C)N(CCCOC1=CC=CC(CN2CCCCC2)=C1)C1=NC2=CC=CC=C2S1	2485.1	Standard non polar	33892256
Zolantidine,1TMS,isomer #1	C[Si](C)(C)N(CCCOC1=CC=CC(CN2CCCCC2)=C1)C1=NC2=CC=CC=C2S1	4172.0	Standard polar	33892256
Zolantidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCOC1=CC=CC(CN2CCCCC2)=C1)C1=NC2=CC=CC=C2S1	3531.7	Semi standard non polar	33892256
Zolantidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCOC1=CC=CC(CN2CCCCC2)=C1)C1=NC2=CC=CC=C2S1	2671.4	Standard non polar	33892256
Zolantidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCOC1=CC=CC(CN2CCCCC2)=C1)C1=NC2=CC=CC=C2S1	4258.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Zolantidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nmm-2911000000-0222fb92977c73502e5b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zolantidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

82866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Zolantidine (HMDB0260039)

MOL for HMDB0260039 (Zolantidine)

3D MOL for HMDB0260039 (Zolantidine)

3D SDF for HMDB0260039 (Zolantidine)

3D-SDF for HMDB0260039 (Zolantidine)

PDB for HMDB0260039 (Zolantidine)

3D PDB for HMDB0260039 (Zolantidine)

SMILES for HMDB0260039 (Zolantidine)

INCHI for HMDB0260039 (Zolantidine)

Structure for HMDB0260039 (Zolantidine)

3D Structure for HMDB0260039 (Zolantidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra