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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:25:28 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0248959

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benperidol

Description

Benperidol, also known as anquil, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a significant number of articles have been published on Benperidol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benperidol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benperidol 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


  Mrv1572004221604432D          

 28 31  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    6.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    8.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    9.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    8.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    9.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    7.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   10.4782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    7.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  4  2  0  0  0  0
 20  5  2  0  0  0  0
 20 19  1  0  0  0  0
 21  6  1  0  0  0  0
 21 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  2  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
M  END

HMDB0248959
     RDKit          3D
BENPERIDOL
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.4006   -0.9220   -1.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -0.7954   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -1.1610    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -1.6608    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -0.7119   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    0.5095    0.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    0.2827    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -0.1919    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640    0.6751    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -0.0161   -0.2853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -0.9640   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -1.5091   -1.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999   -1.3684   -1.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6390   -0.6221   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9885   -0.5962   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4650    0.2810    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6356    1.1446    1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955    1.0858    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    0.2136    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    1.1458   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.5326   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -0.2676   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -0.0823    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252    0.4106    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7907    0.7402    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0471    1.2252    0.2270 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.5647   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672    0.0687   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -2.0231    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -0.3731    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -2.5978   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -2.0395    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -0.4798   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212   -1.2374   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    1.2289    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -0.4712    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.2702    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.1593    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    1.6148    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -1.5091   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6937   -1.2353   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5324    0.3370    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0417    1.8233    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    1.7418    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208    2.0659   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    0.4462   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    2.4721    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    1.6825   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596   -0.3352    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    0.5609    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233    0.8125   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486   -0.0664   -2.2901 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
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21  6  1  0
 28 22  1  0
 19 10  1  0
 19 14  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 27 51  1  0
 28 52  1  0
M  END


  Mrv1572004221604432D          

 28 31  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    6.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    8.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    9.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    8.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    9.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    7.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   10.4782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    7.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  4  2  0  0  0  0
 20  5  2  0  0  0  0
 20 19  1  0  0  0  0
 21  6  1  0  0  0  0
 21 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  2  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248959

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC2=CC=CC=C2N1C1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)

> <INCHI_KEY>
FEBOTPHFXYHVPL-UHFFFAOYSA-N

> <FORMULA>
C22H24FN3O2

> <MOLECULAR_WEIGHT>
381.451

> <EXACT_MASS>
381.185255188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.85030955835386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[4-(2-hydroxy-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]butan-1-one

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.7912691100000004

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.39655085694039

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.669493153137015

> <JCHEM_PKA_STRONGEST_BASIC>
8.545234897733671

> <JCHEM_POLAR_SURFACE_AREA>
58.36

> <JCHEM_REFRACTIVITY>
106.34299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benperidol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248959
     RDKit          3D
BENPERIDOL
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.4006   -0.9220   -1.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -0.7954   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -1.1610    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -1.6608    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -0.7119   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    0.5095    0.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    0.2827    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -0.1919    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640    0.6751    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -0.0161   -0.2853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -0.9640   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -1.5091   -1.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999   -1.3684   -1.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6390   -0.6221   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9885   -0.5962   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4650    0.2810    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6356    1.1446    1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955    1.0858    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    0.2136    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    1.1458   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.5326   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -0.2676   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -0.0823    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252    0.4106    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7907    0.7402    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0471    1.2252    0.2270 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.5647   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672    0.0687   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -2.0231    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -0.3731    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -2.5978   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -2.0395    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -0.4798   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212   -1.2374   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    1.2289    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -0.4712    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.2702    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.1593    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    1.6148    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -1.5091   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6937   -1.2353   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5324    0.3370    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0417    1.8233    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    1.7418    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208    2.0659   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    0.4462   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    2.4721    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    1.6825   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596   -0.3352    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    0.5609    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233    0.8125   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486   -0.0664   -2.2901 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
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21  6  1  0
 28 22  1  0
 19 10  1  0
 19 14  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 27 51  1  0
 28 52  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       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.253  11.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.777  12.556   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.362  16.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.175  15.486   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.886  17.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.651  16.950   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.680   6.698   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.143   5.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.222   9.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.204   8.162   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.333   7.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.331  15.165   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.379  18.095   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.807  13.701   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0      -0.096  19.559   0.000  0.00  0.00           F+0
HETATM   24  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.698   8.483   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       3.313  13.381   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    6   13                                                       
CONECT    4    1   19                                                       
CONECT    5    2   20                                                       
CONECT    6    3   21                                                       
CONECT    7    9   16                                                       
CONECT    8   10   16                                                       
CONECT    9    7   17                                                       
CONECT   10    8   17                                                       
CONECT   11   14   18                                                       
CONECT   12   15   18                                                       
CONECT   13    3   25                                                       
CONECT   14   11   25                                                       
CONECT   15   12   25                                                       
CONECT   16    7    8   21                                                  
CONECT   17    9   10   23                                                  
CONECT   18   11   12   26                                                  
CONECT   19    4   20   24                                                  
CONECT   20    5   19   26                                                  
CONECT   21    6   16   27                                                  
CONECT   22   24   26   28                                                  
CONECT   23   17                                                            
CONECT   24   19   22                                                       
CONECT   25   13   14   15                                                  
CONECT   26   18   20   22                                                  
CONECT   27   21                                                            
CONECT   28   22                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0248959
HETATM    1  O1  UNL     1       3.401  -0.922  -1.564  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.822  -0.795  -0.392  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.987  -1.161   0.765  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.626  -1.661   0.415  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.747  -0.712  -0.320  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.492   0.510   0.410  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.315   0.283   1.590  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.675  -0.192   1.201  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.364   0.675   0.178  1.00  0.00           C  
HETATM   10  N2  UNL     1      -3.523  -0.016  -0.285  1.00  0.00           N  
HETATM   11  C8  UNL     1      -3.617  -0.964  -1.196  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.570  -1.509  -1.922  1.00  0.00           O  
HETATM   13  N3  UNL     1      -4.900  -1.368  -1.357  1.00  0.00           N  
HETATM   14  C9  UNL     1      -5.639  -0.622  -0.490  1.00  0.00           C  
HETATM   15  C10 UNL     1      -6.988  -0.596  -0.216  1.00  0.00           C  
HETATM   16  C11 UNL     1      -7.465   0.281   0.732  1.00  0.00           C  
HETATM   17  C12 UNL     1      -6.636   1.145   1.425  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.296   1.086   1.121  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.785   0.214   0.172  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.461   1.146  -0.930  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.093   1.533  -0.427  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.181  -0.268  -0.226  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.748  -0.082   1.030  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.025   0.411   1.197  1.00  0.00           C  
HETATM   25  C20 UNL     1       7.791   0.740   0.077  1.00  0.00           C  
HETATM   26  F1  UNL     1       9.047   1.225   0.227  1.00  0.00           F  
HETATM   27  C21 UNL     1       7.249   0.565  -1.185  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.967   0.069  -1.301  1.00  0.00           C  
HETATM   29  H1  UNL     1       3.523  -2.023   1.264  1.00  0.00           H  
HETATM   30  H2  UNL     1       2.973  -0.373   1.550  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.783  -2.598  -0.195  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.111  -2.039   1.344  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.161  -0.480  -1.309  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.221  -1.237  -0.518  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.374   1.229   2.155  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.152  -0.471   2.227  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.669  -1.270   0.910  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.342  -0.159   2.113  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.656   1.615   0.738  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.564  -1.509  -2.938  1.00  0.00           H  
HETATM   41  H13 UNL     1      -7.694  -1.235  -0.712  1.00  0.00           H  
HETATM   42  H14 UNL     1      -8.532   0.337   0.984  1.00  0.00           H  
HETATM   43  H15 UNL     1      -7.042   1.823   2.165  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.596   1.742   1.634  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.921   2.066  -1.364  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.321   0.446  -1.749  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.106   2.472   0.153  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.568   1.683  -1.300  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.160  -0.335   1.895  1.00  0.00           H  
HETATM   50  H22 UNL     1       7.480   0.561   2.161  1.00  0.00           H  
HETATM   51  H23 UNL     1       7.823   0.812  -2.052  1.00  0.00           H  
HETATM   52  H24 UNL     1       5.549  -0.066  -2.290  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   21
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   20   39
CONECT   10   11   19
CONECT   11   12   13   13
CONECT   12   40
CONECT   13   14
CONECT   14   15   15   19
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18   43
CONECT   18   19   19   44
CONECT   20   21   45   46
CONECT   21   47   48
CONECT   22   23   23   28
CONECT   23   24   49
CONECT   24   25   25   50
CONECT   25   26   27
CONECT   27   28   28   51
CONECT   28   52
END

HMDB0248959
     RDKit          3D
BENPERIDOL
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.4006   -0.9220   -1.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -0.7954   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -1.1610    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -1.6608    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -0.7119   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    0.5095    0.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    0.2827    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -0.1919    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640    0.6751    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -0.0161   -0.2853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -0.9640   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -1.5091   -1.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999   -1.3684   -1.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6390   -0.6221   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9885   -0.5962   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4650    0.2810    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6356    1.1446    1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955    1.0858    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    0.2136    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    1.1458   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.5326   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -0.2676   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -0.0823    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252    0.4106    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7907    0.7402    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0471    1.2252    0.2270 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.5647   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672    0.0687   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -2.0231    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -0.3731    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -2.5978   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -2.0395    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -0.4798   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212   -1.2374   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    1.2289    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -0.4712    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.2702    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.1593    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    1.6148    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -1.5091   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6937   -1.2353   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5324    0.3370    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0417    1.8233    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    1.7418    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208    2.0659   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    0.4462   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    2.4721    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    1.6825   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596   -0.3352    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    0.5609    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233    0.8125   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486   -0.0664   -2.2901 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
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21  6  1  0
 28 22  1  0
 19 10  1  0
 19 14  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 27 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Anquil	Kegg
Bayer brand OF benperidol	MeSH
Benperidol-neuraxpharm	MeSH
Benperidol neuraxpharm brand	MeSH
Neuraxpharm brand OF benperidol	MeSH
Glianimon	MeSH
Janssen brand OF benperidol	MeSH
Benperidolneuraxpharm	MeSH
Benperidol janssen brand	MeSH
Benperidol neuraxpharm	MeSH
Benperidol bayer brand	MeSH
Frenactil	MeSH

Chemical Formula

C₂₂H₂₄FN₃O₂

Average Molecular Weight

381.451

Monoisotopic Molecular Weight

381.185255188

IUPAC Name

1-(4-fluorophenyl)-4-[4-(2-hydroxy-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]butan-1-one

Traditional Name

benperidol

CAS Registry Number

Not Available

SMILES

OC1=NC2=CC=CC=C2N1C1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1

InChI Identifier

InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)

InChI Key

FEBOTPHFXYHVPL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Phenylbutylamine
Benzimidazole
Benzoyl
Aryl alkyl ketone
Halobenzene
Fluorobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
N-substituted imidazole
Benzenoid
Gamma-aminoketone
Piperidine
Azole
Imidazole
Heteroaromatic compound
Urea
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organofluoride
Organohalogen 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	3.6	ALOGPS
logP	3.79	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	8.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.34 m³·mol⁻¹	ChemAxon
Polarizability	41.85 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
DeepCCS	[M+H]+	186.531	30932474
DeepCCS	[M-H]-	184.173	30932474
DeepCCS	[M-2H]-	218.08	30932474
DeepCCS	[M+Na]+	193.328	30932474
AllCCS	[M+H]+	192.2	32859911
AllCCS	[M+H-H2O]+	189.6	32859911
AllCCS	[M+NH4]+	194.6	32859911
AllCCS	[M+Na]+	195.3	32859911
AllCCS	[M-H]-	191.9	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	192.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
BENPERIDOL	OC1=NC2=CC=CC=C2N1C1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	4255.8	Standard polar	33892256
BENPERIDOL	OC1=NC2=CC=CC=C2N1C1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	3124.6	Standard non polar	33892256
BENPERIDOL	OC1=NC2=CC=CC=C2N1C1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	3513.8	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 - Benperidol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3960000000-728d4e4e459aac6d9ae3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benperidol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benperidol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benperidol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benperidol , positive-QTOF	splash10-01b9-3911000000-e206a343ec091deafac6	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benperidol 10V, Positive-QTOF	splash10-001i-0119000000-777feba22449897dc63a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benperidol 20V, Positive-QTOF	splash10-001r-1897000000-72153e0fb4b426bb6b03	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benperidol 40V, Positive-QTOF	splash10-00kr-4931000000-c46d6831274188476d6e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benperidol 10V, Negative-QTOF	splash10-001i-0109000000-6fff81cc1256e7a8e2e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benperidol 20V, Negative-QTOF	splash10-001i-1519000000-4b4e8e5c21b0b6a91620	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benperidol 40V, Negative-QTOF	splash10-001i-2900000000-12b53990511b74993631	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benperidol 10V, Positive-QTOF	splash10-001i-0009000000-1b6d33473e277e5aa86d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benperidol 20V, Positive-QTOF	splash10-001i-0119000000-bbdcaedc222b08c8d581	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benperidol 40V, Positive-QTOF	splash10-0072-2913000000-96185320ae60a54e0368	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benperidol 10V, Negative-QTOF	splash10-001i-0009000000-82d3a08295a08bfd4943	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benperidol 20V, Negative-QTOF	splash10-001i-0009000000-d7d5db554c93916ffdb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benperidol 40V, Negative-QTOF	splash10-001i-0910000000-19dedc6006014d305c11	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

DB12867

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benperidol

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 Benperidol (HMDB0248959)

MOL for HMDB0248959 (Benperidol)

3D MOL for HMDB0248959 (Benperidol)

3D SDF for HMDB0248959 (Benperidol)

3D-SDF for HMDB0248959 (Benperidol)

PDB for HMDB0248959 (Benperidol)

3D PDB for HMDB0248959 (Benperidol)

SMILES for HMDB0248959 (Benperidol)

INCHI for HMDB0248959 (Benperidol)

Structure for HMDB0248959 (Benperidol)

3D Structure for HMDB0248959 (Benperidol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra