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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:00:17 UTC

Update Date

2021-09-26 23:07:41 UTC

HMDB ID

HMDB0254009

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lenperone

Description

LENPERONE 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. LENPERONE is a drug. LENPERONE is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Lenperone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lenperone 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

  Mrv1572001271616342D          

 27 29  0  0  0  0            999 V2000
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 N   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
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13  1  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21  2  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  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 21  2  0  0  0  0
 27 22  2  0  0  0  0
M  END

HMDB0254009
     RDKit          3D
Lenperone
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.6699   -1.2024   -1.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -0.6004   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269   -1.0387    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -1.0111   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -1.4428    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -1.4673    0.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -1.8870    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -2.1626    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.8094    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382   -1.1032    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -2.3122    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -0.0873    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078    1.2414    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307    2.1569    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3335    1.7711   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3278    2.6820   -0.4764 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038    0.4466   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5027   -0.4499   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.0685   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -0.1720   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993    0.5120   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    0.9057   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2857    1.9672   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    2.6713   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    3.7030   -0.0750 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    2.3246    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.2499    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.4731    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -2.1087    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -1.6829   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.0156   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -2.4944    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8510    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -1.0220    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -2.7364    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311   -2.8132    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -2.6456    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -0.2614    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.5908    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9781    3.2102    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4431    0.1368   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874   -1.5028   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    0.9952   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -0.4629   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.5509    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    0.2341   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    0.3291   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    2.2832   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138    2.8928    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042    0.9990    1.2876 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  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20  6  1  0
 27 21  1  0
 18 12  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
M  END

  Mrv1572001271616342D          

 27 29  0  0  0  0            999 V2000
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 N   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
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13  1  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21  2  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  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 21  2  0  0  0  0
 27 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254009

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)C(=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18H,1-2,11-15H2

> <INCHI_KEY>
WCIBOXFOUGQLFC-UHFFFAOYSA-N

> <FORMULA>
C22H23F2NO2

> <MOLECULAR_WEIGHT>
371.428

> <EXACT_MASS>
371.169685311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.3497426184274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.060819331000001

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.793540568750686

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.172602302826274

> <JCHEM_PKA_STRONGEST_BASIC>
7.725057851512948

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
101.97599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lenperona

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254009
     RDKit          3D
Lenperone
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.6699   -1.2024   -1.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -0.6004   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269   -1.0387    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -1.0111   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -1.4428    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -1.4673    0.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -1.8870    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -2.1626    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.8094    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382   -1.1032    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -2.3122    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -0.0873    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078    1.2414    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307    2.1569    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3335    1.7711   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3278    2.6820   -0.4764 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038    0.4466   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5027   -0.4499   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.0685   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -0.1720   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993    0.5120   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    0.9057   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2857    1.9672   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    2.6713   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    3.7030   -0.0750 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    2.3246    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.2499    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.4731    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -2.1087    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -1.6829   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.0156   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -2.4944    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8510    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -1.0220    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -2.7364    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311   -2.8132    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -2.6456    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -0.2614    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.5908    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9781    3.2102    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4431    0.1368   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874   -1.5028   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    0.9952   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -0.4629   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.5509    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    0.2341   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    0.3291   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    2.2832   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138    2.8928    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042    0.9990    1.2876 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  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20  6  1  0
 27 21  1  0
 18 12  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
M  END

HEADER    PROTEIN                                 27-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-JAN-16         0                                  
HETATM    1  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0       0.000   1.540   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0      20.005  -0.770   0.000  0.00  0.00           F+0
HETATM   25  N   UNK     0      10.669  -1.540   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1   21                                                       
CONECT    3    7   16                                                       
CONECT    4    8   16                                                       
CONECT    5    9   17                                                       
CONECT    6   10   17                                                       
CONECT    7    3   19                                                       
CONECT    8    4   19                                                       
CONECT    9    5   20                                                       
CONECT   10    6   20                                                       
CONECT   11   14   18                                                       
CONECT   12   15   18                                                       
CONECT   13    1   25                                                       
CONECT   14   11   25                                                       
CONECT   15   12   25                                                       
CONECT   16    3    4   21                                                  
CONECT   17    5    6   22                                                  
CONECT   18   11   12   22                                                  
CONECT   19    7    8   23                                                  
CONECT   20    9   10   24                                                  
CONECT   21    2   16   26                                                  
CONECT   22   17   18   27                                                  
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   13   14   15                                                  
CONECT   26   21                                                            
CONECT   27   22                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0254009
HETATM    1  O1  UNL     1       4.670  -1.202  -2.000  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.605  -0.600  -0.903  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.627  -1.039   0.094  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.209  -1.011  -0.516  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.298  -1.443   0.562  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.103  -1.467   0.238  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.762  -1.887   1.465  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.190  -2.163   1.142  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.852  -0.809   0.878  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.238  -1.103   0.462  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.608  -2.312   0.241  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.277  -0.087   0.261  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.108   1.241   0.568  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.131   2.157   0.318  1.00  0.00           C  
HETATM   15  C12 UNL     1      -7.334   1.771  -0.239  1.00  0.00           C  
HETATM   16  F1  UNL     1      -8.328   2.682  -0.476  1.00  0.00           F  
HETATM   17  C13 UNL     1      -7.504   0.447  -0.545  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.503  -0.450  -0.300  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.093  -0.068  -0.188  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.618  -0.172  -0.092  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.499   0.512  -0.658  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.429   0.906  -1.635  1.00  0.00           C  
HETATM   23  C19 UNL     1       7.286   1.967  -1.455  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.219   2.671  -0.252  1.00  0.00           C  
HETATM   25  F2  UNL     1       8.047   3.703  -0.075  1.00  0.00           F  
HETATM   26  C21 UNL     1       6.329   2.325   0.732  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.492   1.250   0.497  1.00  0.00           C  
HETATM   28  H1  UNL     1       3.570  -0.473   1.022  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.819  -2.109   0.416  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.202  -1.683  -1.394  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.086   0.016  -0.877  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.583  -2.494   0.831  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.429  -0.851   1.487  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.707  -1.022   2.179  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.236  -2.736   1.944  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.231  -2.813   0.247  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.727  -2.646   1.981  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.868  -0.261   1.825  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.184   1.591   1.031  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.978   3.210   0.571  1.00  0.00           H  
HETATM   41  H14 UNL     1      -8.443   0.137  -0.983  1.00  0.00           H  
HETATM   42  H15 UNL     1      -6.687  -1.503  -0.566  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.354   0.995  -0.154  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.453  -0.463  -1.179  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.240   0.551   0.689  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.210   0.234  -1.062  1.00  0.00           H  
HETATM   47  H20 UNL     1       6.447   0.329  -2.552  1.00  0.00           H  
HETATM   48  H21 UNL     1       8.003   2.283  -2.196  1.00  0.00           H  
HETATM   49  H22 UNL     1       6.314   2.893   1.641  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.804   0.999   1.288  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   21
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   20
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   19   38
CONECT   10   11   11   12
CONECT   12   13   13   18
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16   17
CONECT   17   18   18   41
CONECT   18   42
CONECT   19   20   43   44
CONECT   20   45   46
CONECT   21   22   22   27
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   25   26
CONECT   26   27   27   49
CONECT   27   50
END

HMDB0254009
     RDKit          3D
Lenperone
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.6699   -1.2024   -1.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -0.6004   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269   -1.0387    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -1.0111   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -1.4428    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -1.4673    0.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -1.8870    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -2.1626    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.8094    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382   -1.1032    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -2.3122    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -0.0873    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078    1.2414    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307    2.1569    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3335    1.7711   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3278    2.6820   -0.4764 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038    0.4466   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5027   -0.4499   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.0685   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -0.1720   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993    0.5120   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    0.9057   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2857    1.9672   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    2.6713   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    3.7030   -0.0750 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    2.3246    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.2499    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.4731    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -2.1087    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -1.6829   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.0156   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -2.4944    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8510    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -1.0220    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -2.7364    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311   -2.8132    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -2.6456    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -0.2614    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.5908    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9781    3.2102    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4431    0.1368   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874   -1.5028   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    0.9952   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -0.4629   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.5509    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    0.2341   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    0.3291   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    2.2832   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138    2.8928    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042    0.9990    1.2876 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  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20  6  1  0
 27 21  1  0
 18 12  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lenperone hydrochloride	MeSH
4'-Fluoro-4-(4-(p-fluorobenozyl)piperidino)butyrophenone	MeSH
AHR-2277lenperone	ChEMBL
Lenperone	MeSH

Chemical Formula

C₂₂H₂₃F₂NO₂

Average Molecular Weight

371.428

Monoisotopic Molecular Weight

371.169685311

IUPAC Name

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

Traditional Name

lenperona

CAS Registry Number

Not Available

SMILES

FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)C(=O)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C22H23F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18H,1-2,11-15H2

InChI Key

WCIBOXFOUGQLFC-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
Benzoyl
Aryl alkyl ketone
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Gamma-aminoketone
Piperidine
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Organohalogen compound
Organic oxide
Organopnictogen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organofluoride
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.92	ALOGPS
logP	4.06	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	16.17	ChemAxon
pKa (Strongest Basic)	7.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	37.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.98 m³·mol⁻¹	ChemAxon
Polarizability	39.35 Å³	ChemAxon
Number of Rings	3	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+H]+	191.164	30932474
DeepCCS	[M-H]-	188.75	30932474
DeepCCS	[M-2H]-	223.187	30932474
DeepCCS	[M+Na]+	198.54	30932474
AllCCS	[M+H]+	188.5	32859911
AllCCS	[M+H-H2O]+	185.8	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.7	32859911
AllCCS	[M-H]-	189.3	32859911
AllCCS	[M+Na-2H]-	189.4	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lenperone	FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)C(=O)C1=CC=C(F)C=C1	3689.1	Standard polar	33892256
Lenperone	FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)C(=O)C1=CC=C(F)C=C1	2882.2	Standard non polar	33892256
Lenperone	FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)C(=O)C1=CC=C(F)C=C1	2912.7	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 - Lenperone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5490000000-ffd1f72206ce52866e8e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenperone 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 - Lenperone 10V, Positive-QTOF	splash10-00di-0129000000-7537b85d82dba5f40e76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenperone 20V, Positive-QTOF	splash10-0fi0-0594000000-1cde0c128e0f924a7214	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenperone 40V, Positive-QTOF	splash10-014i-4920000000-8c17450483ad18585fa4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenperone 10V, Negative-QTOF	splash10-00di-0009000000-801d5f11c8ca52189abd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenperone 20V, Negative-QTOF	splash10-00di-1129000000-a49f03b6736259229920	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenperone 40V, Negative-QTOF	splash10-0592-5952000000-3d1f55543de775066c73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenperone 10V, Positive-QTOF	splash10-00di-0109000000-85702b6ff9bc067333a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenperone 20V, Positive-QTOF	splash10-00di-0809000000-3643a3a5e6a9e9289091	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenperone 40V, Positive-QTOF	splash10-00di-1913000000-90e8a141705592035821	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenperone 10V, Negative-QTOF	splash10-00di-0009000000-bb9a1ea1218e7c3d6fbf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenperone 20V, Negative-QTOF	splash10-00di-2129000000-50efb8ed490934be0c57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenperone 40V, Negative-QTOF	splash10-052e-4593000000-6afc1f53feed74378320	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

DB11524

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

32593

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 Lenperone (HMDB0254009)

MOL for HMDB0254009 (Lenperone)

3D MOL for HMDB0254009 (Lenperone)

3D SDF for HMDB0254009 (Lenperone)

3D-SDF for HMDB0254009 (Lenperone)

PDB for HMDB0254009 (Lenperone)

3D PDB for HMDB0254009 (Lenperone)

SMILES for HMDB0254009 (Lenperone)

INCHI for HMDB0254009 (Lenperone)

Structure for HMDB0254009 (Lenperone)

3D Structure for HMDB0254009 (Lenperone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra