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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:58:23 UTC

Update Date

2021-09-26 23:07:40 UTC

HMDB ID

HMDB0253999

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lecimibide

Description

Lecimibide, also known as dup 128, belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review very few articles have been published on Lecimibide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lecimibide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lecimibide 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

  Mrv1652309112114582D          

 42 45  0  0  0  0            999 V2000
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    7.1447   -2.4750    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
    8.5737   -2.4750    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
   10.0026   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0901   -1.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8971   -1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3096   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7576   -2.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1301   -1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6150   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4355   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7710   -2.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2861   -2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4656   -2.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2327   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7477    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0833    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9038    1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3887    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0531   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 F   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 36 42  1  0  0  0  0
M  END

HMDB0253999
     RDKit          3D
Lecimibide
 82 85  0  0  0  0  0  0  0  0999 V2000
   -2.4704   -5.1735   -2.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -4.9656   -1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -3.5627   -2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -2.5356   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020   -1.1820   -1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426   -0.0660   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -0.2389    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852    0.8347    1.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    0.6183    1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    1.0414    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    2.4701    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    2.8503   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    2.2641   -1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    0.5045   -1.9531 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -0.1125   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -1.4275   -1.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -1.6059   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0398    0.5843    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7156    1.1284   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    0.7976   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094    0.5191   -0.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906    1.9961    1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034    2.0528    0.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    3.0435    2.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    4.2650    2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901    4.6410    2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    5.8492    2.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539    6.7427    3.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1209    6.3980    3.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    5.2026    3.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    4.8739    3.8429 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1621   -1.0630   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7358    1.0736    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -0.4837    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    0.3466   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    0.8483    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3692    2.6007   -2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -3.9067    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -5.9363    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111   -6.0342   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -4.0940   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -2.0776   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3958    1.7893   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    1.1910   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    1.5334   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    2.9412    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361    3.9762    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9725    6.0914    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    7.0933    4.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
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 29 30  2  0
 24 31  1  0
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 30 77  1  0
 31 78  1  0
 34 79  1  0
 36 80  1  0
 37 81  1  0
 40 82  1  0
M  END

  Mrv1652309112114582D          

 42 45  0  0  0  0            999 V2000
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    7.1447   -2.4750    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
    8.5737   -2.4750    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
   10.0026   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0901   -1.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8971   -1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3096   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7576   -2.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1301   -1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6150   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4355   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7710   -2.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2861   -2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4656   -2.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2327   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7477    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0833    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9038    1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3887    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0531   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 35 36  2  0  0  0  0
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 37 38  2  0  0  0  0
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 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 36 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253999

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCN(CCCCCSC1=NC(=C(N1)C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NC1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H40F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39)

> <INCHI_KEY>
TVXOXGBTADZYCZ-UHFFFAOYSA-N

> <FORMULA>
C34H40F2N4OS

> <MOLECULAR_WEIGHT>
590.78

> <EXACT_MASS>
590.289089424

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
68.32329996832485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4-difluorophenyl)-3-{5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl}-3-heptylurea

> <ALOGPS_LOGP>
7.89

> <JCHEM_LOGP>
9.781904940333334

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.641059396664904

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.883184605192666

> <JCHEM_PKA_STRONGEST_BASIC>
4.029221378997844

> <JCHEM_POLAR_SURFACE_AREA>
61.02

> <JCHEM_REFRACTIVITY>
170.71459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-difluorophenyl)-3-{5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl}-3-heptylurea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253999
     RDKit          3D
Lecimibide
 82 85  0  0  0  0  0  0  0  0999 V2000
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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       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      18.672  -4.620   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      26.674  -4.620   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      28.168  -2.318   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      29.675  -1.998   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.445  -3.332   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      29.414  -4.476   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      31.976  -3.493   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.881  -2.247   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.413  -2.408   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.039  -3.815   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.134  -5.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.603  -4.900   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.301  -0.591   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.396   0.654   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.022   2.061   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.554   2.222   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.459   0.976   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.833  -0.430   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      20.005  -6.930   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.339 -10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672 -10.780   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   41  F   UNK     0      20.005 -13.090   0.000  0.00  0.00           F+0
HETATM   42  F   UNK     0      22.673  -8.470   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   15                                                       
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   17   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32    8   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
CONECT   42   36                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0253999
HETATM    1  C1  UNL     1      -2.470  -5.174  -2.270  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.918  -4.966  -1.999  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.388  -3.563  -2.290  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.655  -2.536  -1.447  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.202  -1.182  -1.836  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.543  -0.066  -1.086  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.795  -0.239   0.382  1.00  0.00           C  
HETATM    8  N1  UNL     1      -3.185   0.835   1.193  1.00  0.00           N  
HETATM    9  C8  UNL     1      -1.877   0.618   1.699  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.735   1.041   0.796  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.699   2.470   0.445  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.438   2.850  -0.437  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.517   2.264  -1.796  1.00  0.00           C  
HETATM   14  S1  UNL     1       0.691   0.505  -1.953  1.00  0.00           S  
HETATM   15  C13 UNL     1       2.246  -0.113  -1.382  1.00  0.00           C  
HETATM   16  N2  UNL     1       2.588  -1.427  -1.413  1.00  0.00           N  
HETATM   17  C14 UNL     1       3.820  -1.606  -0.922  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.584  -2.833  -0.766  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.173  -3.926  -0.045  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.946  -5.060   0.066  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.193  -5.139  -0.560  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.613  -4.043  -1.288  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.825  -2.921  -1.385  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.301  -0.374  -0.558  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.596  -0.039   0.027  1.00  0.00           C  
HETATM   26  C23 UNL     1       5.962  -0.568   1.268  1.00  0.00           C  
HETATM   27  C24 UNL     1       7.178  -0.260   1.837  1.00  0.00           C  
HETATM   28  C25 UNL     1       8.040   0.584   1.162  1.00  0.00           C  
HETATM   29  C26 UNL     1       7.716   1.128  -0.069  1.00  0.00           C  
HETATM   30  C27 UNL     1       6.476   0.798  -0.619  1.00  0.00           C  
HETATM   31  N3  UNL     1       3.309   0.519  -0.856  1.00  0.00           N  
HETATM   32  C28 UNL     1      -3.991   1.996   1.394  1.00  0.00           C  
HETATM   33  O1  UNL     1      -5.103   2.053   0.856  1.00  0.00           O  
HETATM   34  N4  UNL     1      -3.502   3.044   2.199  1.00  0.00           N  
HETATM   35  C29 UNL     1      -4.153   4.265   2.503  1.00  0.00           C  
HETATM   36  C30 UNL     1      -5.390   4.641   2.031  1.00  0.00           C  
HETATM   37  C31 UNL     1      -5.991   5.849   2.353  1.00  0.00           C  
HETATM   38  C32 UNL     1      -5.354   6.743   3.179  1.00  0.00           C  
HETATM   39  F1  UNL     1      -5.943   7.931   3.498  1.00  0.00           F  
HETATM   40  C33 UNL     1      -4.121   6.398   3.665  1.00  0.00           C  
HETATM   41  C34 UNL     1      -3.533   5.203   3.343  1.00  0.00           C  
HETATM   42  F2  UNL     1      -2.297   4.874   3.843  1.00  0.00           F  
HETATM   43  H1  UNL     1      -1.845  -4.281  -2.314  1.00  0.00           H  
HETATM   44  H2  UNL     1      -2.020  -5.852  -1.492  1.00  0.00           H  
HETATM   45  H3  UNL     1      -2.308  -5.735  -3.240  1.00  0.00           H  
HETATM   46  H4  UNL     1      -4.497  -5.657  -2.638  1.00  0.00           H  
HETATM   47  H5  UNL     1      -4.149  -5.243  -0.946  1.00  0.00           H  
HETATM   48  H6  UNL     1      -5.460  -3.494  -2.017  1.00  0.00           H  
HETATM   49  H7  UNL     1      -4.237  -3.284  -3.350  1.00  0.00           H  
HETATM   50  H8  UNL     1      -3.882  -2.730  -0.358  1.00  0.00           H  
HETATM   51  H9  UNL     1      -2.568  -2.504  -1.655  1.00  0.00           H  
HETATM   52  H10 UNL     1      -4.162  -1.063  -2.940  1.00  0.00           H  
HETATM   53  H11 UNL     1      -5.311  -1.220  -1.593  1.00  0.00           H  
HETATM   54  H12 UNL     1      -4.058   0.880  -1.389  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.486  -0.055  -1.383  1.00  0.00           H  
HETATM   56  H14 UNL     1      -4.893  -0.259   0.543  1.00  0.00           H  
HETATM   57  H15 UNL     1      -3.403  -1.189   0.777  1.00  0.00           H  
HETATM   58  H16 UNL     1      -1.736   1.074   2.701  1.00  0.00           H  
HETATM   59  H17 UNL     1      -1.741  -0.484   1.870  1.00  0.00           H  
HETATM   60  H18 UNL     1      -0.632   0.347  -0.028  1.00  0.00           H  
HETATM   61  H19 UNL     1       0.190   0.848   1.441  1.00  0.00           H  
HETATM   62  H20 UNL     1      -0.588   3.074   1.403  1.00  0.00           H  
HETATM   63  H21 UNL     1      -1.634   2.810  -0.085  1.00  0.00           H  
HETATM   64  H22 UNL     1       1.433   2.595   0.063  1.00  0.00           H  
HETATM   65  H23 UNL     1       0.524   3.990  -0.502  1.00  0.00           H  
HETATM   66  H24 UNL     1       1.381   2.744  -2.367  1.00  0.00           H  
HETATM   67  H25 UNL     1      -0.369   2.601  -2.442  1.00  0.00           H  
HETATM   68  H26 UNL     1       3.221  -3.907   0.451  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.643  -5.936   0.631  1.00  0.00           H  
HETATM   70  H28 UNL     1       6.811  -6.034  -0.479  1.00  0.00           H  
HETATM   71  H29 UNL     1       7.596  -4.094  -1.785  1.00  0.00           H  
HETATM   72  H30 UNL     1       6.179  -2.078  -1.963  1.00  0.00           H  
HETATM   73  H31 UNL     1       5.256  -1.227   1.764  1.00  0.00           H  
HETATM   74  H32 UNL     1       7.467  -0.664   2.798  1.00  0.00           H  
HETATM   75  H33 UNL     1       9.000   0.835   1.601  1.00  0.00           H  
HETATM   76  H34 UNL     1       8.396   1.789  -0.591  1.00  0.00           H  
HETATM   77  H35 UNL     1       6.173   1.191  -1.576  1.00  0.00           H  
HETATM   78  H36 UNL     1       3.391   1.533  -0.692  1.00  0.00           H  
HETATM   79  H37 UNL     1      -2.536   2.941   2.665  1.00  0.00           H  
HETATM   80  H38 UNL     1      -5.936   3.976   1.375  1.00  0.00           H  
HETATM   81  H39 UNL     1      -6.972   6.091   1.953  1.00  0.00           H  
HETATM   82  H40 UNL     1      -3.608   7.093   4.317  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   32
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15
CONECT   15   16   16   31
CONECT   16   17
CONECT   17   18   24   24
CONECT   18   19   19   23
CONECT   19   20   68
CONECT   20   21   21   69
CONECT   21   22   70
CONECT   22   23   23   71
CONECT   23   72
CONECT   24   25   31
CONECT   25   26   26   30
CONECT   26   27   73
CONECT   27   28   28   74
CONECT   28   29   75
CONECT   29   30   30   76
CONECT   30   77
CONECT   31   78
CONECT   32   33   33   34
CONECT   34   35   79
CONECT   35   36   36   41
CONECT   36   37   80
CONECT   37   38   38   81
CONECT   38   39   40
CONECT   40   41   41   82
CONECT   41   42
END

HMDB0253999
     RDKit          3D
Lecimibide
 82 85  0  0  0  0  0  0  0  0999 V2000
   -2.4704   -5.1735   -2.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -4.9656   -1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -3.5627   -2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -2.5356   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020   -1.1820   -1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426   -0.0660   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -0.2389    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852    0.8347    1.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    0.6183    1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    1.0414    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    2.4701    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    2.8503   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    2.2641   -1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    0.5045   -1.9531 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -0.1125   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -1.4275   -1.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -1.6059   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -2.8332   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -3.9265   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464   -5.0597    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931   -5.1393   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126   -4.0428   -1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.9208   -1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.3744   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964   -0.0390    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -0.5676    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -0.2597    1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    0.5843    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7156    1.1284   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    0.7976   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094    0.5191   -0.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906    1.9961    1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034    2.0528    0.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    3.0435    2.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    4.2650    2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901    4.6410    2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    5.8492    2.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539    6.7427    3.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9431    7.9307    3.4980 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    6.3980    3.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    5.2026    3.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    4.8739    3.8429 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -4.2807   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -5.8515   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -5.7355   -3.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972   -5.6566   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489   -5.2430   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597   -3.4935   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367   -3.2844   -3.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815   -2.7303   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -2.5041   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -1.0630   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110   -1.2204   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579    0.8801   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -0.0546   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935   -0.2593    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028   -1.1889    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    1.0736    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -0.4837    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    0.3466   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    0.8483    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    3.0741    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    2.8102   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329    2.5946    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    3.9902   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807    2.7441   -2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    2.6007   -2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -3.9067    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -5.9363    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111   -6.0342   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -4.0940   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -2.0776   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -1.2269    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4674   -0.6637    2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005    0.8352    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958    1.7893   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    1.1910   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    1.5334   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    2.9412    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361    3.9762    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9725    6.0914    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    7.0933    4.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  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  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 24 31  1  0
  8 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 31 15  1  0
 41 35  1  0
 23 18  1  0
 30 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
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 21 70  1  0
 22 71  1  0
 23 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 34 79  1  0
 36 80  1  0
 37 81  1  0
 40 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N'-(2,4-difluorophenyl)-N-{5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl}-N-heptylcarbamimidate	HMDB
N'-(2,4-difluorophenyl)-N-{5-[(4,5-diphenyl-1H-imidazol-2-yl)sulphanyl]pentyl}-N-heptylcarbamimidate	HMDB
N'-(2,4-difluorophenyl)-N-{5-[(4,5-diphenyl-1H-imidazol-2-yl)sulphanyl]pentyl}-N-heptylcarbamimidic acid	HMDB
Dup 128	HMDB
Dup-128	HMDB
N'-(2,4-difluorophenyl)-N-(5-(4,5-diphenyl-1H-imidazol-2-ylthio)pentyl)-N-heptylurea	HMDB

Chemical Formula

C₃₄H₄₀F₂N₄OS

Average Molecular Weight

590.78

Monoisotopic Molecular Weight

590.289089424

IUPAC Name

1-(2,4-difluorophenyl)-3-{5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl}-3-heptylurea

Traditional Name

1-(2,4-difluorophenyl)-3-{5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl}-3-heptylurea

CAS Registry Number

Not Available

SMILES

CCCCCCCN(CCCCCSC1=NC(=C(N1)C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NC1=C(F)C=C(F)C=C1

InChI Identifier

InChI=1S/C34H40F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39)

InChI Key

TVXOXGBTADZYCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

5-phenylimidazole
4-phenylimidazole
N-phenylurea
2,4,5-trisubstituted-imidazole
Aryl thioether
Trisubstituted imidazole
Fluorobenzene
Halobenzene
Alkylarylthioether
Benzenoid
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Heteroaromatic compound
Urea
Carbonic acid derivative
Sulfenyl compound
Thioether
Azacycle
Hydrocarbon derivative
Organofluoride
Organohalogen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organosulfur compound
Organopnictogen compound
Organic oxide
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	7.89	ALOGPS
logP	9.78	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	10.88	ChemAxon
pKa (Strongest Basic)	4.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.02 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	170.71 m³·mol⁻¹	ChemAxon
Polarizability	68.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	238.937	30932474
DeepCCS	[M-H]-	236.542	30932474
DeepCCS	[M-2H]-	269.426	30932474
DeepCCS	[M+Na]+	244.85	30932474
AllCCS	[M+H]+	239.9	32859911
AllCCS	[M+H-H2O]+	238.8	32859911
AllCCS	[M+NH4]+	240.9	32859911
AllCCS	[M+Na]+	241.2	32859911
AllCCS	[M-H]-	221.4	32859911
AllCCS	[M+Na-2H]-	223.8	32859911
AllCCS	[M+HCOO]-	226.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lecimibide	CCCCCCCN(CCCCCSC1=NC(=C(N1)C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NC1=C(F)C=C(F)C=C1	5873.5	Standard polar	33892256
Lecimibide	CCCCCCCN(CCCCCSC1=NC(=C(N1)C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NC1=C(F)C=C(F)C=C1	4181.2	Standard non polar	33892256
Lecimibide	CCCCCCCN(CCCCCSC1=NC(=C(N1)C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NC1=C(F)C=C(F)C=C1	4640.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lecimibide,1TMS,isomer #1	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)N1[Si](C)(C)C)C(=O)NC1=CC=C(F)C=C1F	4590.5	Semi standard non polar	33892256
Lecimibide,1TMS,isomer #1	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)N1[Si](C)(C)C)C(=O)NC1=CC=C(F)C=C1F	3708.5	Standard non polar	33892256
Lecimibide,1TMS,isomer #1	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)N1[Si](C)(C)C)C(=O)NC1=CC=C(F)C=C1F	5478.1	Standard polar	33892256
Lecimibide,1TMS,isomer #2	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)[NH]1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C	4436.3	Semi standard non polar	33892256
Lecimibide,1TMS,isomer #2	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)[NH]1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C	3813.3	Standard non polar	33892256
Lecimibide,1TMS,isomer #2	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)[NH]1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C	5321.3	Standard polar	33892256
Lecimibide,2TMS,isomer #1	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)N1[Si](C)(C)C)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C	4470.3	Semi standard non polar	33892256
Lecimibide,2TMS,isomer #1	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)N1[Si](C)(C)C)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C	3670.3	Standard non polar	33892256
Lecimibide,2TMS,isomer #1	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)N1[Si](C)(C)C)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C	5044.5	Standard polar	33892256
Lecimibide,1TBDMS,isomer #1	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)N1[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C(F)C=C1F	4722.2	Semi standard non polar	33892256
Lecimibide,1TBDMS,isomer #1	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)N1[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C(F)C=C1F	3908.2	Standard non polar	33892256
Lecimibide,1TBDMS,isomer #1	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)N1[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C(F)C=C1F	5459.2	Standard polar	33892256
Lecimibide,1TBDMS,isomer #2	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)[NH]1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C(C)(C)C	4598.9	Semi standard non polar	33892256
Lecimibide,1TBDMS,isomer #2	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)[NH]1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C(C)(C)C	4027.2	Standard non polar	33892256
Lecimibide,1TBDMS,isomer #2	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)[NH]1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C(C)(C)C	5328.2	Standard polar	33892256
Lecimibide,2TBDMS,isomer #1	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)N1[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C(C)(C)C	4721.8	Semi standard non polar	33892256
Lecimibide,2TBDMS,isomer #1	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)N1[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C(C)(C)C	4090.7	Standard non polar	33892256
Lecimibide,2TBDMS,isomer #1	CCCCCCCN(CCCCCSC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)N1[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C(C)(C)C	5086.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lecimibide 10V, Positive-QTOF	splash10-0006-0000590000-c78d11f67ab062d157f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lecimibide 20V, Positive-QTOF	splash10-007c-0106920000-692ef2c7cabf4a6f3bfd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lecimibide 40V, Positive-QTOF	splash10-00fu-2219400000-7a3dd21d946f14753fd7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lecimibide 10V, Negative-QTOF	splash10-001i-0200920000-d176bba593b779dc1dcb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lecimibide 20V, Negative-QTOF	splash10-001i-0221900000-5c96a9075cd6bb6826ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lecimibide 40V, Negative-QTOF	splash10-0fvr-2942520000-a05119ef1ebe1e77b7d8	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

64455

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71355

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 Lecimibide (HMDB0253999)

MOL for HMDB0253999 (Lecimibide)

3D MOL for HMDB0253999 (Lecimibide)

3D SDF for HMDB0253999 (Lecimibide)

3D-SDF for HMDB0253999 (Lecimibide)

PDB for HMDB0253999 (Lecimibide)

3D PDB for HMDB0253999 (Lecimibide)

SMILES for HMDB0253999 (Lecimibide)

INCHI for HMDB0253999 (Lecimibide)

Structure for HMDB0253999 (Lecimibide)

3D Structure for HMDB0253999 (Lecimibide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra