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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:27:09 UTC

Update Date

2021-09-26 22:59:34 UTC

HMDB ID

HMDB0248988

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzetimide

Description

Benzetimide, also known as spasmental or tremblex, 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 a significant number of articles have been published on Benzetimide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzetimide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzetimide 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

  Mrv1572004221605092D          

 27 30  0  0  0  0            999 V2000
    3.5620    2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    1.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    2.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    3.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
 23 14  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
M  END

HMDB0251086
     RDKit          3D
Dexetimide
 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.8474   -0.4676   -2.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    0.2793   -1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    1.0540   -2.3093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    2.3154   -2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    3.1953   -2.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    2.7974   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    1.8203   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    0.4239   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -0.5576    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -0.2539    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033   -1.1954    2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784   -2.4305    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332   -2.7302    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106   -1.7908   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -0.0787   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    0.0075    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    1.0482    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    0.6429    0.6765 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093   -0.2934    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410   -0.6701    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -1.8617    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -2.1804   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135   -1.2810   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873   -0.0708   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141    0.2223    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    0.0769   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.5228   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996    3.8640   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    2.8249   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    3.7894   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    1.9253    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    2.2987    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    0.7246    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939   -0.9130    3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214   -3.1510    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458   -3.6900   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -2.0703   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -1.1801   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -0.9699    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    0.0751    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    1.2749    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    2.0455    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -1.2286    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    0.1465    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -2.5860    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106   -3.1123   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545   -1.4731   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    0.6246   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584    1.1866    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.3926   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -1.0509   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    1.6069   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    0.1014   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  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
 18 26  1  0
 26 27  1  0
  8  2  1  0
 14  9  1  0
 27 15  1  0
 25 20  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
M  END

  Mrv1572004221605092D          

 27 30  0  0  0  0            999 V2000
    3.5620    2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    1.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    2.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    3.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
 23 14  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248988

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC(=O)C(CC1)(C1CCN(CC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)

> <INCHI_KEY>
LQQIVYSCPWCSSD-UHFFFAOYSA-N

> <FORMULA>
C23H26N2O2

> <MOLECULAR_WEIGHT>
362.473

> <EXACT_MASS>
362.199428085

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.436059246145064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-benzylpiperidin-4-yl)-6-hydroxy-3-phenyl-2,3,4,5-tetrahydropyridin-2-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
1.024158185530536

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.630294732546519

> <JCHEM_PKA_STRONGEST_BASIC>
8.027258299948137

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
106.66169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzetimide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251086
     RDKit          3D
Dexetimide
 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.8474   -0.4676   -2.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    0.2793   -1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    1.0540   -2.3093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    2.3154   -2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    3.1953   -2.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    2.7974   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    1.8203   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    0.4239   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -0.5576    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -0.2539    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033   -1.1954    2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784   -2.4305    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332   -2.7302    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106   -1.7908   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -0.0787   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    0.0075    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    1.0482    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    0.6429    0.6765 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093   -0.2934    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410   -0.6701    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -1.8617    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -2.1804   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135   -1.2810   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873   -0.0708   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141    0.2223    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    0.0769   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.5228   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996    3.8640   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    2.8249   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    3.7894   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    1.9253    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    2.2987    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    0.7246    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939   -0.9130    3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214   -3.1510    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458   -3.6900   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -2.0703   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -1.1801   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -0.9699    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    0.0751    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    1.2749    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    2.0455    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -1.2286    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    0.1465    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -2.5860    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106   -3.1123   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545   -1.4731   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    0.6246   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584    1.1866    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.3926   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -1.0509   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    1.6069   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    0.1014   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  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
 18 26  1  0
 26 27  1  0
  8  2  1  0
 14  9  1  0
 27 15  1  0
 25 20  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       6.649   4.965   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.387  -2.124   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.132   5.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.176   3.518   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.053  -1.354   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.721  -1.354   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.142   4.053   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.186   2.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.053   0.186   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.721   0.186   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.894   3.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.344   0.781   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.119   3.408   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.904   2.228   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.173   0.514   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.636   3.141   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.679   1.426   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.669   2.606   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.387   0.956   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.870   2.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.367   4.855   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.860   3.943   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.387   2.496   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.850   5.123   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       2.163   1.693   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -5.357   6.035   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.344   4.210   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   18                                                       
CONECT    8    4   18                                                       
CONECT    9    5   19                                                       
CONECT   10    6   19                                                       
CONECT   11   14   21                                                       
CONECT   12   15   20                                                       
CONECT   13   16   20                                                       
CONECT   14   11   23                                                       
CONECT   15   12   25                                                       
CONECT   16   13   25                                                       
CONECT   17   18   25                                                       
CONECT   18    7    8   17                                                  
CONECT   19    9   10   23                                                  
CONECT   20   12   13   23                                                  
CONECT   21   11   24   26                                                  
CONECT   22   23   24   27                                                  
CONECT   23   14   19   20   22                                             
CONECT   24   21   22                                                       
CONECT   25   15   16   17                                                  
CONECT   26   21                                                            
CONECT   27   22                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0251086
HETATM    1  O1  UNL     1      -1.847  -0.468  -2.666  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.411   0.279  -1.835  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.501   1.054  -2.309  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.535   2.315  -2.024  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.521   3.195  -2.410  1.00  0.00           O  
HETATM    6  C3  UNL     1      -2.389   2.797  -1.213  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.341   1.820  -0.022  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.041   0.424  -0.406  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.953  -0.558   0.317  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.586  -0.254   1.481  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.403  -1.195   2.072  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.578  -2.431   1.493  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.933  -2.730   0.315  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.111  -1.791  -0.286  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.652  -0.079  -0.168  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.157   0.008   1.219  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.899   1.048   1.361  1.00  0.00           C  
HETATM   18  N2  UNL     1       2.104   0.643   0.677  1.00  0.00           N  
HETATM   19  C15 UNL     1       2.909  -0.293   1.424  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.141  -0.670   0.692  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.306  -1.862   0.021  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.468  -2.180  -0.656  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.514  -1.281  -0.670  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.387  -0.071  -0.007  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.214   0.222   0.662  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.797   0.077  -0.594  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.399   0.523  -1.078  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.900   3.864  -1.733  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.461   2.825  -1.781  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.586   3.789  -0.757  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.405   1.925   0.370  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.727   2.299   0.730  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.426   0.725   1.926  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.894  -0.913   3.005  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.221  -3.151   1.971  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.046  -3.690  -0.171  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.609  -2.070  -1.227  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.635  -1.180  -0.466  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.347  -0.970   1.486  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.956   0.075   1.991  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.141   1.275   2.427  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.631   2.046   0.905  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.345  -1.229   1.679  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.201   0.146   2.423  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.517  -2.586   0.012  1.00  0.00           H  
HETATM   46  H19 UNL     1       5.611  -3.112  -1.187  1.00  0.00           H  
HETATM   47  H20 UNL     1       7.454  -1.473  -1.185  1.00  0.00           H  
HETATM   48  H21 UNL     1       7.206   0.625  -0.022  1.00  0.00           H  
HETATM   49  H22 UNL     1       5.158   1.187   1.171  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.495   0.393  -1.396  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.800  -1.051  -0.588  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.434   1.607  -1.058  1.00  0.00           H  
HETATM   53  H26 UNL     1       0.346   0.101  -2.120  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   15
CONECT    9   10   10   14
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   37
CONECT   15   16   27   38
CONECT   16   17   39   40
CONECT   17   18   41   42
CONECT   18   19   26
CONECT   19   20   43   44
CONECT   20   21   21   25
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   23   24   47
CONECT   24   25   25   48
CONECT   25   49
CONECT   26   27   50   51
CONECT   27   52   53
END

HMDB0251086
     RDKit          3D
Dexetimide
 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.8474   -0.4676   -2.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    0.2793   -1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    1.0540   -2.3093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    2.3154   -2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    3.1953   -2.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    2.7974   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    1.8203   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    0.4239   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -0.5576    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -0.2539    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033   -1.1954    2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784   -2.4305    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332   -2.7302    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106   -1.7908   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -0.0787   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    0.0075    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    1.0482    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    0.6429    0.6765 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093   -0.2934    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410   -0.6701    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -1.8617    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -2.1804   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135   -1.2810   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873   -0.0708   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141    0.2223    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    0.0769   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.5228   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996    3.8640   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    2.8249   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    3.7894   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    1.9253    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    2.2987    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    0.7246    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939   -0.9130    3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214   -3.1510    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458   -3.6900   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -2.0703   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -1.1801   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -0.9699    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    0.0751    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    1.2749    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    2.0455    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -1.2286    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    0.1465    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -2.5860    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106   -3.1123   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545   -1.4731   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    0.6246   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584    1.1866    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.3926   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -1.0509   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    1.6069   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    0.1014   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  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
 18 26  1  0
 26 27  1  0
  8  2  1  0
 14  9  1  0
 27 15  1  0
 25 20  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Spasmental	Kegg
Dexbenzetimid	MeSH
Dexbenzetimide	MeSH
Dexetimide	MeSH
Spasmentral	MeSH
Tremblex	MeSH
Dextro benzetimide	MeSH
Dextro-benzetimide	MeSH
Janssen brand OF benzetimide hydrochloride	MeSH
Benzetimide	MeSH

Chemical Formula

C₂₃H₂₆N₂O₂

Average Molecular Weight

362.473

Monoisotopic Molecular Weight

362.199428085

IUPAC Name

3-(1-benzylpiperidin-4-yl)-6-hydroxy-3-phenyl-2,3,4,5-tetrahydropyridin-2-one

Traditional Name

benzetimide

CAS Registry Number

Not Available

SMILES

OC1=NC(=O)C(CC1)(C1CCN(CC2=CC=CC=C2)CC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)

InChI Key

LQQIVYSCPWCSSD-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
Phenylpiperidine
Benzylamine
Phenylmethylamine
Piperidinedione
Delta-lactam
Aralkylamine
Piperidinone
Monocyclic benzene moiety
Benzenoid
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Lactam
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen 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: 31557052)

Source

Exogenous

Exogenous (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	3.75	ALOGPS
logP	1.02	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.66 m³·mol⁻¹	ChemAxon
Polarizability	40.44 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.986	30932474
DeepCCS	[M-H]-	182.628	30932474
DeepCCS	[M-2H]-	216.783	30932474
DeepCCS	[M+Na]+	192.01	30932474
AllCCS	[M+H]+	188.7	32859911
AllCCS	[M+H-H2O]+	186.0	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.0	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	189.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzetimide,1TMS,isomer #1	C[Si](C)(C)OC1=NC(=O)C(C2=CC=CC=C2)(C2CCN(CC3=CC=CC=C3)CC2)CC1	3086.8	Semi standard non polar	33892256
Benzetimide,1TMS,isomer #1	C[Si](C)(C)OC1=NC(=O)C(C2=CC=CC=C2)(C2CCN(CC3=CC=CC=C3)CC2)CC1	2282.8	Standard non polar	33892256
Benzetimide,1TMS,isomer #1	C[Si](C)(C)OC1=NC(=O)C(C2=CC=CC=C2)(C2CCN(CC3=CC=CC=C3)CC2)CC1	4108.2	Standard polar	33892256
Benzetimide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(=O)C(C2=CC=CC=C2)(C2CCN(CC3=CC=CC=C3)CC2)CC1	3278.7	Semi standard non polar	33892256
Benzetimide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(=O)C(C2=CC=CC=C2)(C2CCN(CC3=CC=CC=C3)CC2)CC1	2507.7	Standard non polar	33892256
Benzetimide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(=O)C(C2=CC=CC=C2)(C2CCN(CC3=CC=CC=C3)CC2)CC1	4162.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzetimide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-2292000000-1eb4020474fdf15b43f0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzetimide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzetimide 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 - Benzetimide 10V, Positive-QTOF	splash10-03dl-3009000000-de48f7b4a0b90b3492e3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzetimide 20V, Positive-QTOF	splash10-0006-9023000000-b5a0ed5e81cc8fc2b901	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzetimide 40V, Positive-QTOF	splash10-0006-9000000000-08a72e8d00c28f171c14	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzetimide 10V, Negative-QTOF	splash10-03di-0019000000-3cd9692e8fad5eade232	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzetimide 20V, Negative-QTOF	splash10-03dl-2249000000-69298497070767811d7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzetimide 40V, Negative-QTOF	splash10-002f-9330000000-1e982d8517e42db184dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzetimide 10V, Positive-QTOF	splash10-03di-0009000000-f984fd5c28b8efc75e6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzetimide 20V, Positive-QTOF	splash10-01ox-0093000000-f265ad9056d7b3714b87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzetimide 40V, Positive-QTOF	splash10-0006-6293000000-5ab86b4753fd41b685c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzetimide 10V, Negative-QTOF	splash10-03di-0009000000-4309b944f22685712647	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzetimide 20V, Negative-QTOF	splash10-03dl-6029000000-9cfda3a5aa955b126ea5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzetimide 40V, Negative-QTOF	splash10-0006-8495000000-891a4b7a86ed1b15730e	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

20533

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21847

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 Benzetimide (HMDB0248988)

MOL for HMDB0248988 (Benzetimide)

3D MOL for HMDB0248988 (Benzetimide)

3D SDF for HMDB0248988 (Benzetimide)

3D-SDF for HMDB0248988 (Benzetimide)

PDB for HMDB0248988 (Benzetimide)

3D PDB for HMDB0248988 (Benzetimide)

SMILES for HMDB0248988 (Benzetimide)

INCHI for HMDB0248988 (Benzetimide)

Structure for HMDB0248988 (Benzetimide)

3D Structure for HMDB0248988 (Benzetimide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra