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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:03:14 UTC

Update Date

2022-11-23 22:29:20 UTC

HMDB ID

HMDB0259099

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Timiperone

Description

1-(4-fluorophenyl)-4-[4-(2-sulfanyl-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]butan-1-one, also known as tolopelon, 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 very few articles have been published on 1-(4-fluorophenyl)-4-[4-(2-sulfanyl-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]butan-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Timiperone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Timiperone 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


  Mrv1572004221603232D          

 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 S   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

HMDB0259099
     RDKit          3D
timiperone
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.2748    0.1525   -1.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -0.2134   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -1.4968   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -1.1621    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -0.3897    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -0.9765   -0.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -2.0944   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -1.7835   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -0.5580    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -0.3125    0.8063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -0.3386    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530   -0.7060    3.5429 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -0.0547    1.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461    0.1701    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931    0.4976   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8578    0.6654   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    0.5088   -2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418    0.1810   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    0.0025   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    0.5972   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    0.0973   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    0.6105   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    1.7978   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    2.6446   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796    2.3320    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359    3.1555    1.2798 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    1.1590    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    0.3167    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -2.1462   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -1.9803    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072   -2.0982    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -0.5429    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -0.0595    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    0.5712   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -2.2919    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -2.9714   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -1.7394   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   -2.6462    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -0.7447    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396    0.4609    4.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7974    0.6099    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7955    0.9281   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    0.6497   -3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    0.0471   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    1.2905   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    1.1953    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -0.2457   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    0.9436   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455    2.0877   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    3.5648   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0277    0.9031    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095   -0.5881    1.4852 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


  Mrv1572004221603232D          

 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 S   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>
HMDB0259099

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)N1C(S)=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H24FN3OS/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>
YDLQKLWVKKFPII-UHFFFAOYSA-N

> <FORMULA>
C22H24FN3OS

> <MOLECULAR_WEIGHT>
397.51

> <EXACT_MASS>
397.162411742

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.9356902695541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
3.5633133576861025

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.396542720201968

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.958891230684419

> <JCHEM_PKA_STRONGEST_BASIC>
8.797900434348792

> <JCHEM_POLAR_SURFACE_AREA>
38.13

> <JCHEM_REFRACTIVITY>
112.3719

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolopelon

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259099
     RDKit          3D
timiperone
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.2748    0.1525   -1.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -0.2134   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -1.4968   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -1.1621    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -0.3897    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -0.9765   -0.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -2.0944   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -1.7835   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -0.5580    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -0.3125    0.8063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -0.3386    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530   -0.7060    3.5429 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -0.0547    1.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461    0.1701    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931    0.4976   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8578    0.6654   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    0.5088   -2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418    0.1810   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    0.0025   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    0.5972   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    0.0973   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    0.6105   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    1.7978   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    2.6446   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796    2.3320    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359    3.1555    1.2798 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    1.1590    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    0.3167    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -2.1462   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -1.9803    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072   -2.0982    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -0.5429    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -0.0595    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    0.5712   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -2.2919    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -2.9714   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -1.7394   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   -2.6462    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -0.7447    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396    0.4609    4.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7974    0.6099    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7955    0.9281   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    0.6497   -3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    0.0471   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    1.2905   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    1.1953    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -0.2457   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    0.9436   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455    2.0877   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    3.5648   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0277    0.9031    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095   -0.5881    1.4852 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  S   UNK     0      -0.320   2.843   0.000  0.00  0.00           S+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    HMDB0259099
HETATM    1  O1  UNL     1       3.275   0.152  -1.857  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.841  -0.213  -0.783  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.372  -1.497  -0.185  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.370  -1.162   0.903  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.200  -0.390   0.423  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.365  -0.977  -0.557  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.411  -2.094  -0.101  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.900  -1.783  -0.295  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.194  -0.558   0.515  1.00  0.00           C  
HETATM   10  N2  UNL     1      -3.566  -0.312   0.806  1.00  0.00           N  
HETATM   11  C8  UNL     1      -4.184  -0.339   2.009  1.00  0.00           C  
HETATM   12  S1  UNL     1      -3.353  -0.706   3.543  1.00  0.00           S  
HETATM   13  N3  UNL     1      -5.483  -0.055   1.900  1.00  0.00           N  
HETATM   14  C9  UNL     1      -5.746   0.170   0.579  1.00  0.00           C  
HETATM   15  C10 UNL     1      -6.893   0.498  -0.105  1.00  0.00           C  
HETATM   16  C11 UNL     1      -6.858   0.665  -1.461  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.678   0.509  -2.149  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.542   0.181  -1.447  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.533   0.003  -0.078  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.451   0.597  -0.098  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.455   0.097  -1.130  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.883   0.611  -0.207  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.238   1.798  -0.856  1.00  0.00           C  
HETATM   24  C19 UNL     1       6.212   2.645  -0.373  1.00  0.00           C  
HETATM   25  C20 UNL     1       6.880   2.332   0.798  1.00  0.00           C  
HETATM   26  F1  UNL     1       7.836   3.156   1.280  1.00  0.00           F  
HETATM   27  C21 UNL     1       6.525   1.159   1.436  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.554   0.317   0.952  1.00  0.00           C  
HETATM   29  H1  UNL     1       2.970  -2.146  -0.968  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.237  -1.980   0.328  1.00  0.00           H  
HETATM   31  H3  UNL     1       2.107  -2.098   1.442  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.902  -0.543   1.651  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.572  -0.059   1.276  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.599   0.571  -0.007  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.309  -2.292   0.996  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.205  -2.971  -0.726  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.168  -1.739  -1.348  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.444  -2.646   0.191  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.690  -0.745   1.516  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.840   0.461   4.156  1.00  0.00           H  
HETATM   41  H13 UNL     1      -7.797   0.610   0.489  1.00  0.00           H  
HETATM   42  H14 UNL     1      -7.795   0.928  -1.969  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.680   0.650  -3.227  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.592   0.047  -1.971  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.131   1.290  -0.592  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.887   1.195   0.664  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.913  -0.246  -2.055  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.217   0.944  -1.365  1.00  0.00           H  
HETATM   49  H21 UNL     1       4.745   2.088  -1.778  1.00  0.00           H  
HETATM   50  H22 UNL     1       6.462   3.565  -0.911  1.00  0.00           H  
HETATM   51  H23 UNL     1       7.028   0.903   2.339  1.00  0.00           H  
HETATM   52  H24 UNL     1       5.310  -0.588   1.485  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

HMDB0259099
     RDKit          3D
timiperone
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.2748    0.1525   -1.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -0.2134   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -1.4968   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -1.1621    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -0.3897    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -0.9765   -0.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -2.0944   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -1.7835   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -0.5580    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -0.3125    0.8063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -0.3386    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530   -0.7060    3.5429 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -0.0547    1.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461    0.1701    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931    0.4976   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8578    0.6654   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    0.5088   -2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418    0.1810   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    0.0025   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    0.5972   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    0.0973   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    0.6105   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    1.7978   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    2.6446   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796    2.3320    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359    3.1555    1.2798 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    1.1590    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    0.3167    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -2.1462   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -1.9803    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072   -2.0982    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -0.5429    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -0.0595    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    0.5712   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -2.2919    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -2.9714   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -1.7394   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   -2.6462    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -0.7447    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396    0.4609    4.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7974    0.6099    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7955    0.9281   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    0.6497   -3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    0.0471   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    1.2905   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    1.1953    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -0.2457   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    0.9436   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455    2.0877   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    3.5648   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0277    0.9031    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095   -0.5881    1.4852 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
Tolopelon	Kegg
1-(4-Fluorophenyl)-4-[4-(2-sulphanyl-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]butan-1-one	Generator
4'-fluoro-4-(4-(2-thioxo-1-Benzimidazolinyl)piperidino)butyrophenone	MeSH

Chemical Formula

C₂₂H₂₄FN₃OS

Average Molecular Weight

397.51

Monoisotopic Molecular Weight

397.162411742

IUPAC Name

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

Traditional Name

tolopelon

CAS Registry Number

Not Available

SMILES

FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)N1C(S)=NC2=CC=CC=C12

InChI Identifier

InChI=1S/C22H24FN3OS/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

YDLQKLWVKKFPII-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
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Benzenoid
Monocyclic benzene moiety
Piperidine
Gamma-aminoketone
Imidazole-2-thione
N-substituted imidazole
Heteroaromatic compound
Azole
Imidazole
Tertiary aliphatic amine
Thiourea
Tertiary amine
Organoheterocyclic compound
Azacycle
Organosulfur compound
Organic oxide
Organopnictogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen 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)

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	4.64	ALOGPS
logP	3.56	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.96	ChemAxon
pKa (Strongest Basic)	8.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.37 m³·mol⁻¹	ChemAxon
Polarizability	43.94 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
DeepCCS	[M-2H]-	220.974	30932474
DeepCCS	[M+Na]+	196.327	30932474
AllCCS	[M+H]+	194.7	32859911
AllCCS	[M+H-H2O]+	192.2	32859911
AllCCS	[M+NH4]+	197.0	32859911
AllCCS	[M+Na]+	197.6	32859911
AllCCS	[M-H]-	193.9	32859911
AllCCS	[M+Na-2H]-	193.8	32859911
AllCCS	[M+HCOO]-	194.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
timiperone	FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)N1C(S)=NC2=CC=CC=C12	4530.0	Standard polar	33892256
timiperone	FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)N1C(S)=NC2=CC=CC=C12	3290.9	Standard non polar	33892256
timiperone	FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)N1C(S)=NC2=CC=CC=C12	3714.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
timiperone,1TMS,isomer #1	C[Si](C)(C)SC1=NC2=CC=CC=C2N1C1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	3574.9	Semi standard non polar	33892256
timiperone,1TMS,isomer #1	C[Si](C)(C)SC1=NC2=CC=CC=C2N1C1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	3082.9	Standard non polar	33892256
timiperone,1TMS,isomer #1	C[Si](C)(C)SC1=NC2=CC=CC=C2N1C1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	4249.2	Standard polar	33892256
timiperone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SC1=NC2=CC=CC=C2N1C1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	3778.0	Semi standard non polar	33892256
timiperone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SC1=NC2=CC=CC=C2N1C1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	3282.3	Standard non polar	33892256
timiperone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SC1=NC2=CC=CC=C2N1C1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	4313.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Timiperone GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-5970000000-b3e3e05b660f175fddc7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Timiperone 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 - Timiperone 10V, Positive-QTOF	splash10-0002-0119000000-67872f2eea5c229f89df	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Timiperone 20V, Positive-QTOF	splash10-01ot-1689000000-5b28573772cc2b0dae7f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Timiperone 40V, Positive-QTOF	splash10-0v5d-5951000000-c1304fc05ec6d4fadd95	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Timiperone 10V, Negative-QTOF	splash10-0002-0009000000-2522f16823bfcf072588	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Timiperone 20V, Negative-QTOF	splash10-0002-1419000000-b2399f7c84a106cfc06b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Timiperone 40V, Negative-QTOF	splash10-052b-7900000000-1ae97688ba844998ffa5	2016-08-03	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

2297930

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 Timiperone (HMDB0259099)

MOL for HMDB0259099 (Timiperone)

3D MOL for HMDB0259099 (Timiperone)

3D SDF for HMDB0259099 (Timiperone)

3D-SDF for HMDB0259099 (Timiperone)

PDB for HMDB0259099 (Timiperone)

3D PDB for HMDB0259099 (Timiperone)

SMILES for HMDB0259099 (Timiperone)

INCHI for HMDB0259099 (Timiperone)

Structure for HMDB0259099 (Timiperone)

3D Structure for HMDB0259099 (Timiperone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra