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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:21:15 UTC

Update Date

2021-09-26 23:09:15 UTC

HMDB ID

HMDB0254877

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Moperone

Description

Moperone, also known as methylperidol or R 1658, 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 small amount of articles have been published on Moperone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Moperone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Moperone 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

  Mrv1652306231722442D          

 26 28  0  0  0  0            999 V2000
   -4.6788   -2.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663   -2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -0.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 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  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END

HMDB0254877
     RDKit          3D
Moperone
 52 54  0  0  0  0  0  0  0  0999 V2000
   -7.1535    1.9668    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592    1.1409    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    0.7878   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743    0.0116   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -0.3934    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -1.1983    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -2.4308    0.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -0.4087    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527    0.2883   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -0.7801   -1.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -0.3106   -1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    0.3041   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -0.7852   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -0.2954    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -0.2992    1.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    0.1869    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    0.6874    1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    1.1788    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813    1.1714    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0432    1.6632    0.2451 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.6853   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222    0.1937   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -1.7932   -1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -1.3931   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -0.0545    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150    0.7237    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0450    1.6009    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9116    3.0480    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165    1.9306    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631    1.1295   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -0.2514   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -3.1046    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    0.3062    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -1.1329    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.8571   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    0.9090    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    0.4261   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -1.1483   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.5497   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    1.2142   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -1.3453    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -1.5749   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310    0.7024    2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7178    1.5597    2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5827    0.6802   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -0.1870   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345   -2.2055   -2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.6763   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   -2.2679   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -0.5015   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -0.3740    2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415    1.0084    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 10 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  2  0
 26  2  1  0
 24  6  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
M  END

  Mrv1652306231722442D          

 26 28  0  0  0  0            999 V2000
   -4.6788   -2.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663   -2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -0.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 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  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254877

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)C1(O)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3

> <INCHI_KEY>
AGAHNABIDCTLHW-UHFFFAOYSA-N

> <FORMULA>
C22H26FNO2

> <MOLECULAR_WEIGHT>
355.453

> <EXACT_MASS>
355.194757244

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.22422829265208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]butan-1-one

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.570490513666668

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.39843040132193

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.024161228519674

> <JCHEM_PKA_STRONGEST_BASIC>
8.168802883453642

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
102.8283

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moperone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254877
     RDKit          3D
Moperone
 52 54  0  0  0  0  0  0  0  0999 V2000
   -7.1535    1.9668    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592    1.1409    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    0.7878   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743    0.0116   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -0.3934    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -1.1983    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -2.4308    0.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -0.4087    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527    0.2883   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -0.7801   -1.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -0.3106   -1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    0.3041   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -0.7852   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -0.2954    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -0.2992    1.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    0.1869    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    0.6874    1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    1.1788    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813    1.1714    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0432    1.6632    0.2451 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.6853   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222    0.1937   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -1.7932   -1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -1.3931   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -0.0545    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150    0.7237    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0450    1.6009    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9116    3.0480    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165    1.9306    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631    1.1295   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -0.2514   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -3.1046    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    0.3062    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -1.1329    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.8571   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    0.9090    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    0.4261   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -1.1483   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.5497   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    1.2142   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -1.3453    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -1.5749   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310    0.7024    2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7178    1.5597    2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5827    0.6802   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -0.1870   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345   -2.2055   -2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.6763   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   -2.2679   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -0.5015   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -0.3740    2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415    1.0084    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 10 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  2  0
 26  2  1  0
 24  6  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0      -8.734  -4.150   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.217  -3.882   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.690  -2.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.174  -2.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.184  -3.347   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.711  -4.795   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.227  -5.062   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0      10.669  -7.700   0.000  0.00  0.00           F+0
HETATM   26  O   UNK     0      -3.194  -1.633   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13   26                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26    8                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0254877
HETATM    1  C1  UNL     1      -7.153   1.967   1.265  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.959   1.141   0.962  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.689   0.788  -0.347  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.574   0.012  -0.691  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.747  -0.393   0.314  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.509  -1.198   0.059  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.630  -2.431   0.678  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.378  -0.409   0.707  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.553   0.288  -0.388  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.143  -0.780  -1.086  1.00  0.00           N  
HETATM   11  C9  UNL     1       1.190  -0.311  -1.927  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.311   0.304  -1.102  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.881  -0.785  -0.193  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.864  -0.295   0.754  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.448  -0.299   1.989  1.00  0.00           O  
HETATM   16  C13 UNL     1       5.192   0.187   0.567  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.900   0.687   1.665  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.178   1.179   1.568  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.781   1.171   0.329  1.00  0.00           C  
HETATM   20  F1  UNL     1       9.043   1.663   0.245  1.00  0.00           F  
HETATM   21  C17 UNL     1       7.106   0.685  -0.760  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.822   0.194  -0.660  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.736  -1.793  -1.533  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.204  -1.393  -1.383  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.995  -0.054   1.628  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.115   0.724   1.969  1.00  0.00           C  
HETATM   27  H1  UNL     1      -8.045   1.601   0.765  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.912   3.048   1.063  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.317   1.931   2.379  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.363   1.130  -1.113  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.377  -0.251  -1.710  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.098  -3.105   0.172  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.735   0.306   1.447  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.703  -1.133   1.203  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.232   0.857  -1.005  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.171   0.909   0.126  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.781   0.426  -2.642  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.622  -1.148  -2.495  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.103   0.550  -1.835  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.049   1.214  -0.582  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.061  -1.345   0.309  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.386  -1.575  -0.823  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.431   0.702   2.639  1.00  0.00           H  
HETATM   44  H18 UNL     1       7.718   1.560   2.446  1.00  0.00           H  
HETATM   45  H19 UNL     1       7.583   0.680  -1.734  1.00  0.00           H  
HETATM   46  H20 UNL     1       5.301  -0.187  -1.514  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.534  -2.205  -2.547  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.599  -2.676  -0.843  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.826  -2.268  -1.727  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.386  -0.502  -2.027  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.352  -0.374   2.433  1.00  0.00           H  
HETATM   52  H26 UNL     1      -5.341   1.008   2.984  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   26
CONECT    3    4   30
CONECT    4    5    5   31
CONECT    5    6   25
CONECT    6    7    8   24
CONECT    7   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   23
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   15   16
CONECT   16   17   17   22
CONECT   17   18   43
CONECT   18   19   19   44
CONECT   19   20   21
CONECT   21   22   22   45
CONECT   22   46
CONECT   23   24   47   48
CONECT   24   49   50
CONECT   25   26   26   51
CONECT   26   52
END

HMDB0254877
     RDKit          3D
Moperone
 52 54  0  0  0  0  0  0  0  0999 V2000
   -7.1535    1.9668    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592    1.1409    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    0.7878   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743    0.0116   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -0.3934    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -1.1983    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -2.4308    0.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -0.4087    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527    0.2883   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -0.7801   -1.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -0.3106   -1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    0.3041   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -0.7852   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -0.2954    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -0.2992    1.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    0.1869    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    0.6874    1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    1.1788    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813    1.1714    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0432    1.6632    0.2451 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.6853   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222    0.1937   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -1.7932   -1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -1.3931   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -0.0545    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150    0.7237    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0450    1.6009    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9116    3.0480    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165    1.9306    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631    1.1295   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -0.2514   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -3.1046    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    0.3062    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -1.1329    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.8571   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    0.9090    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    0.4261   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -1.1483   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.5497   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    1.2142   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -1.3453    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -1.5749   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310    0.7024    2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7178    1.5597    2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5827    0.6802   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -0.1870   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345   -2.2055   -2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.6763   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   -2.2679   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -0.5015   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -0.3740    2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415    1.0084    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 10 23  1  0
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  7 32  1  0
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 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methylperidol	HMDB
4'-Fluoro-4-(4-hydroxy-4-4-tolylpiperidino)butyrophenone	HMDB
Moperone hydrochloride	HMDB
R 1658	HMDB

Chemical Formula

C₂₂H₂₆FNO₂

Average Molecular Weight

355.453

Monoisotopic Molecular Weight

355.194757244

IUPAC Name

1-(4-fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]butan-1-one

Traditional Name

moperone

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)C1(O)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1

InChI Identifier

InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3

InChI Key

AGAHNABIDCTLHW-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
Phenylpiperidine
Butyrophenone
Phenylbutylamine
Benzoyl
Aryl alkyl ketone
Fluorobenzene
Halobenzene
Toluene
Aralkylamine
Aryl fluoride
Piperidine
Benzenoid
Aryl halide
Monocyclic benzene moiety
Gamma-aminoketone
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organohalogen compound
Organofluoride
Organonitrogen compound
Amine
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 (HMDB: HMDB0254877)

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	3.41	ALOGPS
logP	3.57	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.02	ChemAxon
pKa (Strongest Basic)	8.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	102.83 m³·mol⁻¹	ChemAxon
Polarizability	39.22 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]+	189.417	30932474
DeepCCS	[M-H]-	187.059	30932474
DeepCCS	[M-2H]-	221.133	30932474
DeepCCS	[M+Na]+	196.485	30932474
AllCCS	[M+H]+	187.9	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	190.5	32859911
AllCCS	[M+Na]+	191.3	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	189.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moperone	CC1=CC=C(C=C1)C1(O)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	3892.1	Standard polar	33892256
Moperone	CC1=CC=C(C=C1)C1(O)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	2867.3	Standard non polar	33892256
Moperone	CC1=CC=C(C=C1)C1(O)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	2840.7	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 - Moperone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fki-3952000000-0d6445e231acf60f5f24	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moperone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moperone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moperone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Moperone 10V, Positive-QTOF	splash10-052r-0009000000-a911baee9b52e8b5b52d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moperone 20V, Positive-QTOF	splash10-05n0-1769000000-d0e4ff85fa9a6e9eab63	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moperone 40V, Positive-QTOF	splash10-00r7-3920000000-a34fc0daaacf77921b9f	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moperone 10V, Negative-QTOF	splash10-0udi-0009000000-3ffe447c5108b058bcf6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moperone 20V, Negative-QTOF	splash10-0udr-3239000000-65250d56eb0fd74792e8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moperone 40V, Negative-QTOF	splash10-0007-6910000000-440f2cf1cc4939039aed	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moperone 10V, Positive-QTOF	splash10-0aor-0309000000-106a709b4939f50321c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moperone 20V, Positive-QTOF	splash10-0ap0-1419000000-f4dc033874f7c53e07f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moperone 40V, Positive-QTOF	splash10-00dj-1900000000-75d9244165310ce632d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moperone 10V, Negative-QTOF	splash10-0udi-0009000000-e3c7896035e5e52a0171	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moperone 20V, Negative-QTOF	splash10-0udi-0109000000-49fe7cf511a81284947c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moperone 40V, Negative-QTOF	splash10-0f7x-3359000000-86ffc59ac5e3e2ee30d5	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

DB13554

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4100

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Moperone

METLIN ID

Not Available

PubChem Compound

4249

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 Moperone (HMDB0254877)

MOL for HMDB0254877 (Moperone)

3D MOL for HMDB0254877 (Moperone)

3D SDF for HMDB0254877 (Moperone)

3D-SDF for HMDB0254877 (Moperone)

PDB for HMDB0254877 (Moperone)

3D PDB for HMDB0254877 (Moperone)

SMILES for HMDB0254877 (Moperone)

INCHI for HMDB0254877 (Moperone)

Structure for HMDB0254877 (Moperone)

3D Structure for HMDB0254877 (Moperone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra