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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:24:31 UTC

Update Date

2021-09-26 23:09:22 UTC

HMDB ID

HMDB0254925

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate

Description

propyl 6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylate belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on propyl 6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate 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


  Mrv1533004261506362D          

 28 29  0  0  0  0            999 V2000
   -1.4289    0.8250    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
   -2.1434   -0.4125    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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    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
   -5.0013    0.4125    0.0000 C   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
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    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
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    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
    0.7145   -2.0625    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 17 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0254925
     RDKit          3D
Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate
 57 58  0  0  0  0  0  0  0  0999 V2000
   -6.0633   -1.3186    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -0.9789    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    0.3345    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    0.6826    0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -0.0393    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -1.0850    1.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    0.3528    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    1.5000   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    2.4662   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    3.0082    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    3.9260    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    4.3022   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648    3.7360   -2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    2.8288   -2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    1.7965   -1.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    0.9694   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    1.2542   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    0.4273   -3.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -0.1719   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -1.0901   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -2.0221   -1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -0.8181    0.7763 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -2.0403    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329   -1.8315   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -0.5254    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -1.7552    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -1.5363    2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -2.8300    3.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3062   -0.5635    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8369   -1.4135    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804   -2.3213    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457   -0.8672   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -1.8103    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998    1.1199    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443    0.2719    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    2.7737    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    4.3605    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    5.0211   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    4.0320   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    2.3843   -2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314    0.9813   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    2.3154   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -0.2267   -3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.0597   -4.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -0.2179   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804   -1.8922    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272   -3.0701    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805   -2.5767   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -0.8183   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151   -1.9017   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -2.4236    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -2.3688    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -0.7818    2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.1960    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -3.3493    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -3.5134    2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -2.5495    4.2171 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25  7  1  0
 14  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
M  END


  Mrv1533004261506362D          

 28 29  0  0  0  0            999 V2000
   -1.4289    0.8250    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
   -2.1434   -0.4125    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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    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
   -5.0013    0.4125    0.0000 C   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
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    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
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    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
    0.7145   -2.0625    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 17 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254925

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(=O)C1=C(CCC)C(C(=O)SCC)=C(CC)N=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3

> <INCHI_KEY>
UUSHFEVEROROSP-UHFFFAOYSA-N

> <FORMULA>
C23H29NO3S

> <MOLECULAR_WEIGHT>
399.55

> <EXACT_MASS>
399.186814972

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.782971754829596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl 6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylate

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
6.917057587

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.6876021469317704

> <JCHEM_POLAR_SURFACE_AREA>
56.260000000000005

> <JCHEM_REFRACTIVITY>
116.5436

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl 6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254925
     RDKit          3D
Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate
 57 58  0  0  0  0  0  0  0  0999 V2000
   -6.0633   -1.3186    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -0.9789    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    0.3345    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    0.6826    0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -0.0393    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -1.0850    1.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    0.3528    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    1.5000   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    2.4662   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    3.0082    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    3.9260    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    4.3022   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648    3.7360   -2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    2.8288   -2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    1.7965   -1.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    0.9694   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    1.2542   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    0.4273   -3.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -0.1719   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -1.0901   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -2.0221   -1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -0.8181    0.7763 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -2.0403    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329   -1.8315   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -0.5254    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -1.7552    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -1.5363    2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -2.8300    3.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3062   -0.5635    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8369   -1.4135    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804   -2.3213    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457   -0.8672   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -1.8103    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998    1.1199    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443    0.2719    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    2.7737    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    4.3605    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    5.0211   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    4.0320   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    2.3843   -2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314    0.9813   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    2.3154   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -0.2267   -3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.0597   -4.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -0.2179   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804   -1.8922    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272   -3.0701    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805   -2.5767   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -0.8183   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151   -1.9017   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -2.4236    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -2.3688    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -0.7818    2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.1960    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -3.3493    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -3.5134    2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -2.5495    4.2171 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25  7  1  0
 14  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   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      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -8.002  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      -8.002   1.540   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    8   16                                                       
CONECT   16   15                                                            
CONECT   17    6   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23    5   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0254925
HETATM    1  C1  UNL     1      -6.063  -1.319   1.033  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.707  -0.979   0.461  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.187   0.335   0.954  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.933   0.683   0.431  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.762  -0.039   0.594  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.923  -1.085   1.292  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.468   0.353   0.019  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.296   1.500  -0.715  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.390   2.466  -0.819  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.887   3.008   0.342  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.938   3.926   0.288  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.492   4.302  -0.916  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.965   3.736  -2.060  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.929   2.829  -2.037  1.00  0.00           C  
HETATM   15  N1  UNL     1       0.882   1.797  -1.363  1.00  0.00           N  
HETATM   16  C13 UNL     1       1.926   0.969  -1.303  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.220   1.254  -2.000  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.361   0.427  -3.258  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.777  -0.172  -0.576  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.920  -1.090  -0.526  1.00  0.00           C  
HETATM   21  O3  UNL     1       3.070  -2.022  -1.349  1.00  0.00           O  
HETATM   22  S1  UNL     1       4.110  -0.818   0.776  1.00  0.00           S  
HETATM   23  C18 UNL     1       5.444  -2.040   0.719  1.00  0.00           C  
HETATM   24  C19 UNL     1       6.233  -1.832  -0.537  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.599  -0.525   0.105  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.528  -1.755   0.895  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.720  -1.536   2.357  1.00  0.00           C  
HETATM   28  C23 UNL     1       0.609  -2.830   3.147  1.00  0.00           C  
HETATM   29  H1  UNL     1      -6.306  -0.564   1.787  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.837  -1.413   0.235  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.980  -2.321   1.504  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.846  -0.867  -0.652  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.987  -1.810   0.565  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.900   1.120   0.622  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.144   0.272   2.065  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.500   2.774   1.343  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.339   4.360   1.205  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.314   5.021  -0.938  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.401   4.032  -3.002  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.513   2.384  -2.910  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.031   0.981  -1.301  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.264   2.315  -2.310  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.455  -0.227  -3.322  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.319   1.060  -4.176  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.259  -0.218  -3.258  1.00  0.00           H  
HETATM   46  H18 UNL     1       6.080  -1.892   1.612  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.027  -3.070   0.807  1.00  0.00           H  
HETATM   48  H20 UNL     1       5.981  -2.577  -1.323  1.00  0.00           H  
HETATM   49  H21 UNL     1       6.033  -0.818  -0.949  1.00  0.00           H  
HETATM   50  H22 UNL     1       7.315  -1.902  -0.296  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.293  -2.424   0.608  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.455  -2.369   0.583  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.118  -0.782   2.854  1.00  0.00           H  
HETATM   54  H26 UNL     1       1.792  -1.196   2.552  1.00  0.00           H  
HETATM   55  H27 UNL     1      -0.338  -3.349   2.971  1.00  0.00           H  
HETATM   56  H28 UNL     1       1.460  -3.513   2.954  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.649  -2.549   4.217  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   25
CONECT    8    9   15
CONECT    9   10   10   14
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   40
CONECT   15   16   16
CONECT   16   17   19
CONECT   17   18   41   42
CONECT   18   43   44   45
CONECT   19   20   25   25
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   46   47
CONECT   24   48   49   50
CONECT   25   26
CONECT   26   27   51   52
CONECT   27   28   53   54
CONECT   28   55   56   57
END

HMDB0254925
     RDKit          3D
Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate
 57 58  0  0  0  0  0  0  0  0999 V2000
   -6.0633   -1.3186    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -0.9789    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    0.3345    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    0.6826    0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -0.0393    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -1.0850    1.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    0.3528    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    1.5000   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    2.4662   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    3.0082    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    3.9260    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    4.3022   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648    3.7360   -2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    2.8288   -2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    1.7965   -1.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    0.9694   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    1.2542   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    0.4273   -3.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -0.1719   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -1.0901   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -2.0221   -1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -0.8181    0.7763 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -2.0403    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329   -1.8315   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -0.5254    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -1.7552    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -1.5363    2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -2.8300    3.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3062   -0.5635    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8369   -1.4135    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804   -2.3213    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457   -0.8672   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -1.8103    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998    1.1199    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443    0.2719    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    2.7737    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    4.3605    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    5.0211   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    4.0320   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    2.3843   -2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314    0.9813   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    2.3154   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -0.2267   -3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.0597   -4.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -0.2179   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804   -1.8922    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272   -3.0701    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805   -2.5767   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -0.8183   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151   -1.9017   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -2.4236    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -2.3688    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -0.7818    2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.1960    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -3.3493    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -3.5134    2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -2.5495    4.2171 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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  8 15  1  0
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 22 23  1  0
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 25 26  1  0
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 25  7  1  0
 14  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
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 28 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Propyl 6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylic acid	Generator
Propyl 6-ethyl-5-[(ethylsulphanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylate	Generator
Propyl 6-ethyl-5-[(ethylsulphanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylic acid	Generator
MRS-1523SID90341403	ChEMBL
2,3-Diethyl-4,5-dipropyl-6-phenylpyridine-3-thiocarboxylate-5-carboxylate	MeSH

Chemical Formula

C₂₃H₂₉NO₃S

Average Molecular Weight

399.55

Monoisotopic Molecular Weight

399.186814972

IUPAC Name

propyl 6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylate

Traditional Name

propyl 6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CCCOC(=O)C1=C(CCC)C(C(=O)SCC)=C(CC)N=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3

InChI Key

UUSHFEVEROROSP-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

2-phenylpyridine
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Carboxylic acid ester
Thiocarboxylic acid ester
Carbothioic s-ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Thiocarboxylic acid or derivatives
Azacycle
Sulfenyl compound
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	5.73	ALOGPS
logP	6.92	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	3.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.26 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	116.54 m³·mol⁻¹	ChemAxon
Polarizability	45.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	202.279	30932474
DeepCCS	[M-H]-	199.479	30932474
DeepCCS	[M-2H]-	234.373	30932474
DeepCCS	[M+Na]+	210.663	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate	CCCOC(=O)C1=C(CCC)C(C(=O)SCC)=C(CC)N=C1C1=CC=CC=C1	3757.1	Standard polar	33892256
Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate	CCCOC(=O)C1=C(CCC)C(C(=O)SCC)=C(CC)N=C1C1=CC=CC=C1	2795.5	Standard non polar	33892256
Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate	CCCOC(=O)C1=C(CCC)C(C(=O)SCC)=C(CC)N=C1C1=CC=CC=C1	2771.9	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 - Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-007o-4029000000-32b8ccb57d6b0c10ef2b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate 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 - Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate 10V, Positive-QTOF	splash10-0f79-0029300000-3debbe1c31ae0b285b7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate 20V, Positive-QTOF	splash10-0f81-0096000000-b8c5ff953d1274fc2109	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate 40V, Positive-QTOF	splash10-0fka-0091000000-6f7a237f80b2b20a96f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate 10V, Negative-QTOF	splash10-0002-0009000000-2591e004b5af7db01e5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate 20V, Negative-QTOF	splash10-0f7a-2019000000-122db9fee535101cc384	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate 40V, Negative-QTOF	splash10-03k9-4092000000-09f8ac6ba6a61fb0e9d5	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

2894859

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate (HMDB0254925)

MOL for HMDB0254925 (Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate)

3D MOL for HMDB0254925 (Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate)

3D SDF for HMDB0254925 (Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate)

3D-SDF for HMDB0254925 (Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate)

PDB for HMDB0254925 (Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate)

3D PDB for HMDB0254925 (Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate)

SMILES for HMDB0254925 (Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate)

INCHI for HMDB0254925 (Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate)

Structure for HMDB0254925 (Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate)

3D Structure for HMDB0254925 (Propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra