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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:41:18 UTC

Update Date

2021-09-26 23:00:53 UTC

HMDB ID

HMDB0249803

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Centpropazine

Description

Centpropazine 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 Centpropazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Centpropazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Centpropazine 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

  Mrv1652309112108412D          

 27 29  0  0  0  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END

HMDB0249803
     RDKit          3D
Centpropazine
 55 57  0  0  0  0  0  0  0  0999 V2000
   -9.6080   -0.1908    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7598   -1.3295   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060   -0.7635   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396   -0.3728   -2.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645   -0.6358   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463   -1.0368    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -0.8982    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -0.3611    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -0.2257    1.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.3222    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    0.4045    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    1.1953    2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    0.9206   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    1.0072    0.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.2334    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964   -0.6753   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    0.2668   -0.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432   -0.1118   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972   -1.4109   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596   -1.7274   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0023   -0.7243   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317    0.5695   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974    0.8989   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184    1.6613   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    1.8691   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    0.0383   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -0.1014   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5329   -0.0400   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9944    0.7289    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8845   -0.4955    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4273   -1.9213   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4173   -2.0276    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7250   -1.4667    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -1.2192    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    1.3364   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -0.3422   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -0.6254    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    1.6585    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    0.3610   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    1.9726   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930   -0.1449    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -1.0721    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.5099   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.7237   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   -2.2159   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3485   -2.7704   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0573   -0.9600   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2341    1.3976   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8587    1.9370   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    2.1401   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396    2.2021    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    2.9350   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    1.8281   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    0.4696   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354    0.2131   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 25 14  1  0
 23 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
M  END

  Mrv1652309112108412D          

 27 29  0  0  0  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249803

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C1=CC=C(OCC(O)CN2CCN(CC2)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O3/c1-2-22(26)18-8-10-21(11-9-18)27-17-20(25)16-23-12-14-24(15-13-23)19-6-4-3-5-7-19/h3-11,20,25H,2,12-17H2,1H3

> <INCHI_KEY>
ZQPXSRTZFYHSFB-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O3

> <MOLECULAR_WEIGHT>
368.477

> <EXACT_MASS>
368.20999277

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.11426668756515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl}propan-1-one

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.2003072843333333

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.86448575898279

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078200247189262

> <JCHEM_PKA_STRONGEST_BASIC>
6.817023056518811

> <JCHEM_POLAR_SURFACE_AREA>
53.010000000000005

> <JCHEM_REFRACTIVITY>
108.08110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl}propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249803
     RDKit          3D
Centpropazine
 55 57  0  0  0  0  0  0  0  0999 V2000
   -9.6080   -0.1908    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7598   -1.3295   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060   -0.7635   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396   -0.3728   -2.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645   -0.6358   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463   -1.0368    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -0.8982    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -0.3611    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -0.2257    1.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.3222    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    0.4045    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    1.1953    2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    0.9206   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    1.0072    0.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.2334    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964   -0.6753   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    0.2668   -0.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432   -0.1118   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972   -1.4109   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596   -1.7274   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0023   -0.7243   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317    0.5695   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974    0.8989   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184    1.6613   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    1.8691   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    0.0383   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -0.1014   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5329   -0.0400   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9944    0.7289    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8845   -0.4955    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4273   -1.9213   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4173   -2.0276    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7250   -1.4667    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -1.2192    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    1.3364   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -0.3422   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -0.6254    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    1.6585    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    0.3610   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    1.9726   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930   -0.1449    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -1.0721    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.5099   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.7237   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   -2.2159   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3485   -2.7704   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0573   -0.9600   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2341    1.3976   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8587    1.9370   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    2.1401   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396    2.2021    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    2.9350   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    1.8281   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    0.4696   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354    0.2131   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 25 14  1  0
 23 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.668 -10.010   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       9.336 -11.550   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   13                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0249803
HETATM    1  C1  UNL     1      -9.608  -0.191   0.401  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.760  -1.329  -0.165  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.606  -0.764  -0.898  1.00  0.00           C  
HETATM    4  O1  UNL     1      -7.840  -0.373  -2.084  1.00  0.00           O  
HETATM    5  C4  UNL     1      -6.265  -0.636  -0.351  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.946  -1.037   0.933  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.661  -0.898   1.406  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.677  -0.361   0.614  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.377  -0.226   1.106  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.400   0.322   0.276  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.044   0.404   0.954  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.113   1.195   2.078  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.934   0.921  -0.070  1.00  0.00           C  
HETATM   14  N1  UNL     1       2.284   1.007   0.439  1.00  0.00           N  
HETATM   15  C11 UNL     1       2.907  -0.233   0.716  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.796  -0.675  -0.446  1.00  0.00           C  
HETATM   17  N2  UNL     1       4.887   0.267  -0.466  1.00  0.00           N  
HETATM   18  C13 UNL     1       6.243  -0.112  -0.536  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.697  -1.411  -0.584  1.00  0.00           C  
HETATM   20  C15 UNL     1       8.060  -1.727  -0.652  1.00  0.00           C  
HETATM   21  C16 UNL     1       9.002  -0.724  -0.673  1.00  0.00           C  
HETATM   22  C17 UNL     1       8.532   0.569  -0.625  1.00  0.00           C  
HETATM   23  C18 UNL     1       7.197   0.899  -0.557  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.518   1.661  -0.408  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.033   1.869  -0.401  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.988   0.038  -0.660  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.265  -0.101  -1.125  1.00  0.00           C  
HETATM   28  H1  UNL     1     -10.533  -0.040  -0.218  1.00  0.00           H  
HETATM   29  H2  UNL     1      -8.994   0.729   0.474  1.00  0.00           H  
HETATM   30  H3  UNL     1      -9.885  -0.495   1.433  1.00  0.00           H  
HETATM   31  H4  UNL     1      -9.427  -1.921  -0.840  1.00  0.00           H  
HETATM   32  H5  UNL     1      -8.417  -2.028   0.614  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.725  -1.467   1.575  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.421  -1.219   2.425  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.661   1.336  -0.078  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.249  -0.342  -0.622  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.196  -0.625   1.291  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.982   1.659   2.202  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.842   0.361  -1.004  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.621   1.973  -0.299  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.493  -0.145   1.659  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.204  -1.072   0.880  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.154  -0.510  -1.356  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.067  -1.724  -0.370  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.973  -2.216  -0.569  1.00  0.00           H  
HETATM   46  H19 UNL     1       8.348  -2.770  -0.688  1.00  0.00           H  
HETATM   47  H20 UNL     1      10.057  -0.960  -0.725  1.00  0.00           H  
HETATM   48  H21 UNL     1       9.234   1.398  -0.639  1.00  0.00           H  
HETATM   49  H22 UNL     1       6.859   1.937  -0.520  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.915   2.140  -1.331  1.00  0.00           H  
HETATM   51  H24 UNL     1       5.040   2.202   0.434  1.00  0.00           H  
HETATM   52  H25 UNL     1       2.857   2.935  -0.083  1.00  0.00           H  
HETATM   53  H26 UNL     1       2.666   1.828  -1.465  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.239   0.470  -1.327  1.00  0.00           H  
HETATM   55  H28 UNL     1      -5.535   0.213  -2.145  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4    4    5
CONECT    5    6    6   27
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   26
CONECT    9   10
CONECT   10   11   35   36
CONECT   11   12   13   37
CONECT   12   38
CONECT   13   14   39   40
CONECT   14   15   25
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   24
CONECT   18   19   19   23
CONECT   19   20   45
CONECT   20   21   21   46
CONECT   21   22   47
CONECT   22   23   23   48
CONECT   23   49
CONECT   24   25   50   51
CONECT   25   52   53
CONECT   26   27   27   54
CONECT   27   55
END

HMDB0249803
     RDKit          3D
Centpropazine
 55 57  0  0  0  0  0  0  0  0999 V2000
   -9.6080   -0.1908    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7598   -1.3295   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060   -0.7635   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396   -0.3728   -2.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645   -0.6358   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463   -1.0368    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -0.8982    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -0.3611    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -0.2257    1.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.3222    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    0.4045    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    1.1953    2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    0.9206   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    1.0072    0.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.2334    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964   -0.6753   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    0.2668   -0.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432   -0.1118   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972   -1.4109   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596   -1.7274   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0023   -0.7243   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317    0.5695   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974    0.8989   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184    1.6613   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    1.8691   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    0.0383   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -0.1014   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5329   -0.0400   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9944    0.7289    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8845   -0.4955    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4273   -1.9213   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4173   -2.0276    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7250   -1.4667    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -1.2192    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    1.3364   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -0.3422   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -0.6254    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    1.6585    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    0.3610   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    1.9726   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930   -0.1449    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -1.0721    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.5099   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.7237   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   -2.2159   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3485   -2.7704   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0573   -0.9600   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2341    1.3976   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8587    1.9370   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    2.1401   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396    2.2021    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    2.9350   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    1.8281   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    0.4696   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354    0.2131   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 25 14  1  0
 23 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈N₂O₃

Average Molecular Weight

368.477

Monoisotopic Molecular Weight

368.20999277

IUPAC Name

1-{4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl}propan-1-one

Traditional Name

1-{4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl}propan-1-one

CAS Registry Number

Not Available

SMILES

CCC(=O)C1=CC=C(OCC(O)CN2CCN(CC2)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C22H28N2O3/c1-2-22(26)18-8-10-21(11-9-18)27-17-20(25)16-23-12-14-24(15-13-23)19-6-4-3-5-7-19/h3-11,20,25H,2,12-17H2,1H3

InChI Key

ZQPXSRTZFYHSFB-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
N-arylpiperazine
Phenylpiperazine
Phenylpropane
Phenoxy compound
Aniline or substituted anilines
Dialkylarylamine
Aryl alkyl ketone
Tertiary aliphatic/aromatic amine
Phenol ether
Benzoyl
N-alkylpiperazine
Alkyl aryl ether
Benzenoid
Piperazine
1,4-diazinane
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Ether
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Amine
Alcohol
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	3.01	ALOGPS
logP	3.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	6.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	53.01 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.08 m³·mol⁻¹	ChemAxon
Polarizability	43.11 Å³	ChemAxon
Number of Rings	3	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]+	190.614	30932474
DeepCCS	[M-H]-	187.83	30932474
DeepCCS	[M-2H]-	222.673	30932474
DeepCCS	[M+Na]+	198.911	30932474
AllCCS	[M+H]+	192.1	32859911
AllCCS	[M+H-H2O]+	189.4	32859911
AllCCS	[M+NH4]+	194.6	32859911
AllCCS	[M+Na]+	195.3	32859911
AllCCS	[M-H]-	191.9	32859911
AllCCS	[M+Na-2H]-	192.2	32859911
AllCCS	[M+HCOO]-	192.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Centpropazine	CCC(=O)C1=CC=C(OCC(O)CN2CCN(CC2)C2=CC=CC=C2)C=C1	4130.2	Standard polar	33892256
Centpropazine	CCC(=O)C1=CC=C(OCC(O)CN2CCN(CC2)C2=CC=CC=C2)C=C1	3035.1	Standard non polar	33892256
Centpropazine	CCC(=O)C1=CC=C(OCC(O)CN2CCN(CC2)C2=CC=CC=C2)C=C1	3389.0	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 - Centpropazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0911000000-801613eb6a31a3242917	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Centpropazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Centpropazine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Centpropazine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centpropazine 10V, Positive-QTOF	splash10-014i-0019000000-2d95c8089118873b0ce4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centpropazine 20V, Positive-QTOF	splash10-00kr-0093000000-7fbe73ef7964ab08c886	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centpropazine 40V, Positive-QTOF	splash10-004i-5921000000-6df64bd711a5307059b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centpropazine 10V, Negative-QTOF	splash10-014i-0409000000-be67e75fb3b19b6e8a2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centpropazine 20V, Negative-QTOF	splash10-02ta-2943000000-7ac70b105c2ceb79760e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centpropazine 40V, Negative-QTOF	splash10-0006-5911000000-754ccc63b42baac766c8	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

105612

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118176

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 Centpropazine (HMDB0249803)

MOL for HMDB0249803 (Centpropazine)

3D MOL for HMDB0249803 (Centpropazine)

3D SDF for HMDB0249803 (Centpropazine)

3D-SDF for HMDB0249803 (Centpropazine)

PDB for HMDB0249803 (Centpropazine)

3D PDB for HMDB0249803 (Centpropazine)

SMILES for HMDB0249803 (Centpropazine)

INCHI for HMDB0249803 (Centpropazine)

Structure for HMDB0249803 (Centpropazine)

3D Structure for HMDB0249803 (Centpropazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra