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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:01:37 UTC

Update Date

2021-09-14 14:58:06 UTC

HMDB ID

HMDB0014258

Secondary Accession Numbers

HMDB14258

Metabolite Identification

Common Name

R-138727

Description

R-138727 is only found in individuals that have used or taken Prasugrel. R-138727 is a metabolite of Prasugrel. R-138727 belongs to the family of Phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0014258
     RDKit          3D
R-138727
 44 46  0  0  0  0  0  0  0  0999 V2000
    4.2894    2.0758   -0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    1.5832   -1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    2.4655   -2.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    0.1839   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -0.1509   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -1.0990    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -1.9621    0.2473 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -1.3812    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.3846    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -0.0905    1.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122   -0.2461    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -1.1120   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -1.0166   -1.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -2.1700   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -2.2605   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -3.2523   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    1.1248    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.1821    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666    3.4528    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    3.6787   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    2.6484   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    1.3579   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    0.4242   -1.7530 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.6160    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973    3.2969   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.0074   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -0.4399   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -3.2530   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -2.3405    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -0.5714    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -1.7039    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -2.1811    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -0.7084    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -2.6765   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   -2.6228   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -1.5135    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -4.3107   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -3.0823    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    2.0865    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    4.3059    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    4.6790   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    2.8098   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.0303   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476    1.5207    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 10 24  1  0
 24  5  1  0
 16 14  1  0
 22 17  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
 24 44  1  0
M  END


  Mrv0541 06191311442D          

 24 26  0  0  0  0            999 V2000
    7.2540   -3.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382   -3.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382   -2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527   -1.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -3.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527   -3.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1816   -3.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961   -3.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6106   -3.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961   -2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836   -1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3086   -1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1816   -4.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961   -4.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961   -5.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1816   -6.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -5.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -4.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527   -4.3861    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238   -1.9111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5395   -2.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5395   -2.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -3.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 11  1  0  0  0  0
  3 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014258

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1=C(S)CCN(C1)C(C(=O)C1CC1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FNO3S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22/h1-4,11,17,24H,5-10H2,(H,21,22)

> <INCHI_KEY>
HLJDDPUMYDOUGR-UHFFFAOYSA-N

> <FORMULA>
C18H20FNO3S

> <MOLECULAR_WEIGHT>
349.42

> <EXACT_MASS>
349.114792406

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.39912933852898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydropyridin-3-yl}acetic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
0.023083789583140616

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.17580874686537

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.812436301689394

> <JCHEM_PKA_STRONGEST_BASIC>
6.609937825612774

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
93.38000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-5,6-dihydro-2H-pyridin-3-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014258
     RDKit          3D
R-138727
 44 46  0  0  0  0  0  0  0  0999 V2000
    4.2894    2.0758   -0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    1.5832   -1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    2.4655   -2.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    0.1839   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -0.1509   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -1.0990    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -1.9621    0.2473 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -1.3812    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.3846    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -0.0905    1.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122   -0.2461    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -1.1120   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -1.0166   -1.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -2.1700   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -2.2605   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -3.2523   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    1.1248    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.1821    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666    3.4528    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    3.6787   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    2.6484   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    1.3579   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    0.4242   -1.7530 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.6160    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973    3.2969   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.0074   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -0.4399   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -3.2530   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -2.3405    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -0.5714    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -1.7039    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -2.1811    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -0.7084    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -2.6765   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   -2.6228   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -1.5135    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -4.3107   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -3.0823    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    2.0865    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    4.3059    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    4.6790   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    2.8098   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.0303   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476    1.5207    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 10 24  1  0
 24  5  1  0
 16 14  1  0
 22 17  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 19-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-13         0                                  
HETATM    1  C   UNK     0      13.541  -6.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.005  -5.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.005  -4.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.338  -3.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.672  -4.337   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      17.672  -5.877   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      16.338  -6.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.006  -6.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.339  -5.877   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      21.673  -6.647   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      20.339  -4.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.569  -3.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.109  -3.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.006  -8.187   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.339  -8.957   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.339 -10.497   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.006 -11.267   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.672 -10.497   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.672  -8.957   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0      16.338  -8.187   0.000  0.00  0.00           F+0
HETATM   21  S   UNK     0      13.671  -3.567   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      12.207  -5.583   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.207  -4.043   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.873  -6.353   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   13                                                       
CONECT   13   12   11                                                       
CONECT   14    8   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
CONECT   21    3                                                            
CONECT   22    1   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0014258
HETATM    1  O1  UNL     1       4.289   2.076  -0.457  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.532   1.583  -1.347  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.144   2.466  -2.374  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.073   0.184  -1.330  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.380  -0.151  -0.059  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.871  -1.099   0.716  1.00  0.00           C  
HETATM    7  S1  UNL     1       4.342  -1.962   0.247  1.00  0.00           S  
HETATM    8  C5  UNL     1       2.104  -1.381   1.992  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.651  -1.385   1.549  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.215  -0.091   1.110  1.00  0.00           N  
HETATM   11  C7  UNL     1      -1.112  -0.246   0.442  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.945  -1.112  -0.740  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.015  -1.017  -1.474  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.968  -2.170  -1.093  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.250  -2.261  -0.389  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.170  -3.252  -0.023  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.594   1.125   0.132  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.182   2.182   0.933  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.667   3.453   0.687  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.554   3.679  -0.347  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.970   2.648  -1.147  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.467   1.358  -0.884  1.00  0.00           C  
HETATM   23  F1  UNL     1      -2.919   0.424  -1.753  1.00  0.00           F  
HETATM   24  C18 UNL     1       1.150   0.616   0.285  1.00  0.00           C  
HETATM   25  H1  UNL     1       2.597   3.297  -2.101  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.460   0.007  -2.234  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.001  -0.440  -1.429  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.072  -3.253  -0.300  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.379  -2.340   2.419  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.275  -0.571   2.735  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.043  -1.704   2.417  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.594  -2.181   0.775  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.762  -0.708   1.176  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.829  -2.676  -2.080  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.164  -2.623  -0.929  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.521  -1.513   0.403  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.290  -4.311  -0.336  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.597  -3.082   0.890  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.506   2.087   1.766  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.378   4.306   1.284  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.944   4.679  -0.547  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.672   2.810  -1.967  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.725   1.030  -0.641  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.548   1.521   0.841  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5   26   27
CONECT    5    6    6   24
CONECT    6    7    8
CONECT    7   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   24
CONECT   11   12   17   33
CONECT   12   13   13   14
CONECT   14   15   16   34
CONECT   15   16   35   36
CONECT   16   37   38
CONECT   17   18   18   22
CONECT   18   19   39
CONECT   19   20   20   40
CONECT   20   21   41
CONECT   21   22   22   42
CONECT   22   23
CONECT   24   43   44
END

HMDB0014258
     RDKit          3D
R-138727
 44 46  0  0  0  0  0  0  0  0999 V2000
    4.2894    2.0758   -0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    1.5832   -1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    2.4655   -2.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    0.1839   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -0.1509   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -1.0990    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -1.9621    0.2473 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -1.3812    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.3846    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -0.0905    1.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122   -0.2461    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -1.1120   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -1.0166   -1.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -2.1700   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -2.2605   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -3.2523   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    1.1248    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.1821    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666    3.4528    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    3.6787   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    2.6484   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    1.3579   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    0.4242   -1.7530 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.6160    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973    3.2969   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.0074   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -0.4399   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -3.2530   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -2.3405    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -0.5714    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -1.7039    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -2.1811    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -0.7084    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -2.6765   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   -2.6228   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -1.5135    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -4.3107   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -3.0823    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    2.0865    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    4.3059    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    4.6790   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    2.8098   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.0303   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476    1.5207    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 10 24  1  0
 24  5  1  0
 16 14  1  0
 22 17  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydropyridin-3-yl}acetate	HMDB
2-{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulphanyl-1,2,5,6-tetrahydropyridin-3-yl}acetate	HMDB
2-{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulphanyl-1,2,5,6-tetrahydropyridin-3-yl}acetic acid	HMDB

Chemical Formula

C₁₈H₂₀FNO₃S

Average Molecular Weight

349.42

Monoisotopic Molecular Weight

349.114792406

IUPAC Name

2-{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydropyridin-3-yl}acetic acid

Traditional Name

{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-5,6-dihydro-2H-pyridin-3-yl}acetic acid

CAS Registry Number

204204-73-9

SMILES

OC(=O)CC1=C(S)CCN(C1)C(C(=O)C1CC1)C1=CC=CC=C1F

InChI Identifier

InChI=1S/C18H20FNO3S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22/h1-4,11,17,24H,5-10H2,(H,21,22)

InChI Key

HLJDDPUMYDOUGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Fluorobenzenes

Alternative Parents

Substituents

Aralkylamine
Fluorobenzene
Aryl fluoride
Aryl halide
Hydropyridine
Alpha-aminoketone
Ketone
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Thioenol
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Azacycle
Alkylthiol
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen 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
Water Solubility	0.064 g/L	ALOGPS
logP	2.96	ALOGPS
logP	0.023	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	6.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.38 m³·mol⁻¹	ChemAxon
Polarizability	35.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	176.92	30932474
DeepCCS	[M-H]-	174.562	30932474
DeepCCS	[M-2H]-	208.645	30932474
DeepCCS	[M+Na]+	183.999	30932474
AllCCS	[M+H]+	179.6	32859911
AllCCS	[M+H-H2O]+	176.7	32859911
AllCCS	[M+NH4]+	182.2	32859911
AllCCS	[M+Na]+	183.0	32859911
AllCCS	[M-H]-	181.7	32859911
AllCCS	[M+Na-2H]-	181.7	32859911
AllCCS	[M+HCOO]-	181.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.94 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8466 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.61 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	49.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1641.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	220.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	127.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	424.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	407.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	284.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	898.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	331.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1125.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	241.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	316.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	312.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	296.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	55.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
R-138727	OC(=O)CC1=C(S)CCN(C1)C(C(=O)C1CC1)C1=CC=CC=C1F	3729.3	Standard polar	33892256
R-138727	OC(=O)CC1=C(S)CCN(C1)C(C(=O)C1CC1)C1=CC=CC=C1F	2547.5	Standard non polar	33892256
R-138727	OC(=O)CC1=C(S)CCN(C1)C(C(=O)C1CC1)C1=CC=CC=C1F	2683.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
R-138727,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=C(S)CCN(C(C(=O)C2CC2)C2=CC=CC=C2F)C1	2743.8	Semi standard non polar	33892256
R-138727,1TMS,isomer #2	C[Si](C)(C)SC1=C(CC(=O)O)CN(C(C(=O)C2CC2)C2=CC=CC=C2F)CC1	2805.6	Semi standard non polar	33892256
R-138727,1TMS,isomer #3	C[Si](C)(C)OC(=C1CC1)C(C1=CC=CC=C1F)N1CCC(S)=C(CC(=O)O)C1	2835.3	Semi standard non polar	33892256
R-138727,1TMS,isomer #4	C[Si](C)(C)OC(=C(C1=CC=CC=C1F)N1CCC(S)=C(CC(=O)O)C1)C1CC1	2890.0	Semi standard non polar	33892256
R-138727,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C)CCN(C(C(=O)C2CC2)C2=CC=CC=C2F)C1	2775.1	Semi standard non polar	33892256
R-138727,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C)CCN(C(C(=O)C2CC2)C2=CC=CC=C2F)C1	2842.3	Standard non polar	33892256
R-138727,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C)CCN(C(C(=O)C2CC2)C2=CC=CC=C2F)C1	3413.8	Standard polar	33892256
R-138727,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=C(S)CCN(C(C(O[Si](C)(C)C)=C2CC2)C2=CC=CC=C2F)C1	2821.0	Semi standard non polar	33892256
R-138727,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=C(S)CCN(C(C(O[Si](C)(C)C)=C2CC2)C2=CC=CC=C2F)C1	2739.1	Standard non polar	33892256
R-138727,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=C(S)CCN(C(C(O[Si](C)(C)C)=C2CC2)C2=CC=CC=C2F)C1	3609.4	Standard polar	33892256
R-138727,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC1=C(S)CCN(C(=C(O[Si](C)(C)C)C2CC2)C2=CC=CC=C2F)C1	2880.3	Semi standard non polar	33892256
R-138727,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC1=C(S)CCN(C(=C(O[Si](C)(C)C)C2CC2)C2=CC=CC=C2F)C1	2672.9	Standard non polar	33892256
R-138727,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC1=C(S)CCN(C(=C(O[Si](C)(C)C)C2CC2)C2=CC=CC=C2F)C1	3547.8	Standard polar	33892256
R-138727,2TMS,isomer #4	C[Si](C)(C)OC(=C1CC1)C(C1=CC=CC=C1F)N1CCC(S[Si](C)(C)C)=C(CC(=O)O)C1	2861.2	Semi standard non polar	33892256
R-138727,2TMS,isomer #4	C[Si](C)(C)OC(=C1CC1)C(C1=CC=CC=C1F)N1CCC(S[Si](C)(C)C)=C(CC(=O)O)C1	2819.4	Standard non polar	33892256
R-138727,2TMS,isomer #4	C[Si](C)(C)OC(=C1CC1)C(C1=CC=CC=C1F)N1CCC(S[Si](C)(C)C)=C(CC(=O)O)C1	3513.8	Standard polar	33892256
R-138727,2TMS,isomer #5	C[Si](C)(C)OC(=C(C1=CC=CC=C1F)N1CCC(S[Si](C)(C)C)=C(CC(=O)O)C1)C1CC1	2920.5	Semi standard non polar	33892256
R-138727,2TMS,isomer #5	C[Si](C)(C)OC(=C(C1=CC=CC=C1F)N1CCC(S[Si](C)(C)C)=C(CC(=O)O)C1)C1CC1	2756.2	Standard non polar	33892256
R-138727,2TMS,isomer #5	C[Si](C)(C)OC(=C(C1=CC=CC=C1F)N1CCC(S[Si](C)(C)C)=C(CC(=O)O)C1)C1CC1	3475.7	Standard polar	33892256
R-138727,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C)CCN(C(C(O[Si](C)(C)C)=C2CC2)C2=CC=CC=C2F)C1	2864.0	Semi standard non polar	33892256
R-138727,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C)CCN(C(C(O[Si](C)(C)C)=C2CC2)C2=CC=CC=C2F)C1	2912.3	Standard non polar	33892256
R-138727,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C)CCN(C(C(O[Si](C)(C)C)=C2CC2)C2=CC=CC=C2F)C1	3216.0	Standard polar	33892256
R-138727,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C)CCN(C(=C(O[Si](C)(C)C)C2CC2)C2=CC=CC=C2F)C1	2952.1	Semi standard non polar	33892256
R-138727,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C)CCN(C(=C(O[Si](C)(C)C)C2CC2)C2=CC=CC=C2F)C1	2847.3	Standard non polar	33892256
R-138727,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C)CCN(C(=C(O[Si](C)(C)C)C2CC2)C2=CC=CC=C2F)C1	3175.5	Standard polar	33892256
R-138727,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S)CCN(C(C(=O)C2CC2)C2=CC=CC=C2F)C1	2993.3	Semi standard non polar	33892256
R-138727,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SC1=C(CC(=O)O)CN(C(C(=O)C2CC2)C2=CC=CC=C2F)CC1	3026.2	Semi standard non polar	33892256
R-138727,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=C1CC1)C(C1=CC=CC=C1F)N1CCC(S)=C(CC(=O)O)C1	3085.4	Semi standard non polar	33892256
R-138727,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=C(C1=CC=CC=C1F)N1CCC(S)=C(CC(=O)O)C1)C1CC1	3129.5	Semi standard non polar	33892256
R-138727,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C(C)(C)C)CCN(C(C(=O)C2CC2)C2=CC=CC=C2F)C1	3195.2	Semi standard non polar	33892256
R-138727,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C(C)(C)C)CCN(C(C(=O)C2CC2)C2=CC=CC=C2F)C1	3292.9	Standard non polar	33892256
R-138727,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C(C)(C)C)CCN(C(C(=O)C2CC2)C2=CC=CC=C2F)C1	3525.6	Standard polar	33892256
R-138727,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S)CCN(C(C(O[Si](C)(C)C(C)(C)C)=C2CC2)C2=CC=CC=C2F)C1	3252.3	Semi standard non polar	33892256
R-138727,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S)CCN(C(C(O[Si](C)(C)C(C)(C)C)=C2CC2)C2=CC=CC=C2F)C1	3140.7	Standard non polar	33892256
R-138727,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S)CCN(C(C(O[Si](C)(C)C(C)(C)C)=C2CC2)C2=CC=CC=C2F)C1	3774.0	Standard polar	33892256
R-138727,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S)CCN(C(=C(O[Si](C)(C)C(C)(C)C)C2CC2)C2=CC=CC=C2F)C1	3324.7	Semi standard non polar	33892256
R-138727,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S)CCN(C(=C(O[Si](C)(C)C(C)(C)C)C2CC2)C2=CC=CC=C2F)C1	3077.7	Standard non polar	33892256
R-138727,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S)CCN(C(=C(O[Si](C)(C)C(C)(C)C)C2CC2)C2=CC=CC=C2F)C1	3723.0	Standard polar	33892256
R-138727,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=C1CC1)C(C1=CC=CC=C1F)N1CCC(S[Si](C)(C)C(C)(C)C)=C(CC(=O)O)C1	3305.0	Semi standard non polar	33892256
R-138727,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=C1CC1)C(C1=CC=CC=C1F)N1CCC(S[Si](C)(C)C(C)(C)C)=C(CC(=O)O)C1	3258.2	Standard non polar	33892256
R-138727,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=C1CC1)C(C1=CC=CC=C1F)N1CCC(S[Si](C)(C)C(C)(C)C)=C(CC(=O)O)C1	3615.2	Standard polar	33892256
R-138727,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=C(C1=CC=CC=C1F)N1CCC(S[Si](C)(C)C(C)(C)C)=C(CC(=O)O)C1)C1CC1	3341.3	Semi standard non polar	33892256
R-138727,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=C(C1=CC=CC=C1F)N1CCC(S[Si](C)(C)C(C)(C)C)=C(CC(=O)O)C1)C1CC1	3187.3	Standard non polar	33892256
R-138727,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=C(C1=CC=CC=C1F)N1CCC(S[Si](C)(C)C(C)(C)C)=C(CC(=O)O)C1)C1CC1	3580.7	Standard polar	33892256
R-138727,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C(C)(C)C)CCN(C(C(O[Si](C)(C)C(C)(C)C)=C2CC2)C2=CC=CC=C2F)C1	3443.4	Semi standard non polar	33892256
R-138727,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C(C)(C)C)CCN(C(C(O[Si](C)(C)C(C)(C)C)=C2CC2)C2=CC=CC=C2F)C1	3547.2	Standard non polar	33892256
R-138727,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C(C)(C)C)CCN(C(C(O[Si](C)(C)C(C)(C)C)=C2CC2)C2=CC=CC=C2F)C1	3431.9	Standard polar	33892256
R-138727,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C(C)(C)C)CCN(C(=C(O[Si](C)(C)C(C)(C)C)C2CC2)C2=CC=CC=C2F)C1	3501.3	Semi standard non polar	33892256
R-138727,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C(C)(C)C)CCN(C(=C(O[Si](C)(C)C(C)(C)C)C2CC2)C2=CC=CC=C2F)C1	3464.9	Standard non polar	33892256
R-138727,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(S[Si](C)(C)C(C)(C)C)CCN(C(=C(O[Si](C)(C)C(C)(C)C)C2CC2)C2=CC=CC=C2F)C1	3405.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - R-138727 GC-MS (Non-derivatized) - 70eV, Positive	splash10-055f-9261000000-4a446c6f8e122651e368	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - R-138727 GC-MS (1 TMS) - 70eV, Positive	splash10-001i-2191000000-96b4239412e06a1b775b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - R-138727 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - R-138727 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 - R-138727 10V, Positive-QTOF	splash10-0ue9-2119000000-54867299da0658863c3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-138727 20V, Positive-QTOF	splash10-014i-9021000000-da5211d2ce2b36f56246	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-138727 40V, Positive-QTOF	splash10-014i-9010000000-5b3a882190ec8b9be913	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-138727 10V, Negative-QTOF	splash10-0002-0019000000-9d05d5758dea61b0f581	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-138727 20V, Negative-QTOF	splash10-0f6t-2169000000-f7f020a8130c860ce001	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-138727 40V, Negative-QTOF	splash10-001i-9360000000-812df2fbcadd2081fe7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-138727 10V, Negative-QTOF	splash10-0kaj-0189000000-9daea4155db06355910e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-138727 20V, Negative-QTOF	splash10-007k-1191000000-ecf80f880b63d6af5110	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-138727 40V, Negative-QTOF	splash10-08gi-5961000000-f6537a742712749bd258	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-138727 10V, Positive-QTOF	splash10-0uyi-0019000000-d565c585cd04f04fc61e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-138727 20V, Positive-QTOF	splash10-0uyi-1229000000-01d08da15f42351b49cd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-138727 40V, Positive-QTOF	splash10-0hg6-7393000000-a9b6812eeda4a5f1f74f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

35032785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121230782

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

Not Available

Showing metabocard for R-138727 (HMDB0014258)

MOL for HMDB0014258 (R-138727)

3D MOL for HMDB0014258 (R-138727)

3D SDF for HMDB0014258 (R-138727)

3D-SDF for HMDB0014258 (R-138727)

PDB for HMDB0014258 (R-138727)

3D PDB for HMDB0014258 (R-138727)

SMILES for HMDB0014258 (R-138727)

INCHI for HMDB0014258 (R-138727)

Structure for HMDB0014258 (R-138727)

3D Structure for HMDB0014258 (R-138727)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra