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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:28:10 UTC

Update Date

2021-09-26 23:13:53 UTC

HMDB ID

HMDB0257475

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Samixogrel

Description

6-{4-[2-(4-chlorobenzenesulfonamido)ethyl]phenyl}-6-(pyridin-3-yl)hex-5-enoic acid belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review very few articles have been published on 6-{4-[2-(4-chlorobenzenesulfonamido)ethyl]phenyl}-6-(pyridin-3-yl)hex-5-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Samixogrel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Samixogrel 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


  Mrv1652309112120282D          

 33 35  0  0  0  0            999 V2000
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 N   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
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  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  2  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END

HMDB0257475
     RDKit          3D
Samixogrel
 58 60  0  0  0  0  0  0  0  0999 V2000
   -7.9130   -0.9603    0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1524    0.0856    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4302    0.2940    1.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0986    1.0921    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7858    0.5623    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    1.5835    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    1.3969    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    0.5375   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    0.8469   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    1.7555    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    2.0826    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    1.4949   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838    1.8251   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.8411    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -0.5220   -0.3212 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926   -1.5739    0.6936 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0052   -1.2831    2.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -3.0169    0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -1.2576    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.3336    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403   -0.0317    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8033   -0.6998    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5078   -0.3391    0.1695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1846   -1.6260   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309   -1.9203   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    0.5873   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    0.2723   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -0.6420   -1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.7921   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -2.8953   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -2.9284   -2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -1.8233   -2.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897   -0.7212   -1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8136    1.2148    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    1.2268    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3205    2.0884    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -0.4172    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0639    0.5752   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201    1.8835    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004    2.6033    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    2.3573    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    2.2183    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    2.8146    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.6455   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    2.8586   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    0.9428    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    1.1255   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769   -0.6032   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127    0.2016    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    0.6916    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8269   -2.1253   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263   -2.6619   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.1118   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.4324   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -1.7572   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -3.7730   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -3.8209   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    0.1403   -2.1461 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  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 12 26  1  0
 26 27  2  0
  8 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 27  9  1  0
 33 28  1  0
 25 19  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 33 58  1  0
M  END


  Mrv1652309112120282D          

 33 35  0  0  0  0            999 V2000
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 N   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
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  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  2  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257475

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCC=C(C1=CC=C(CCNS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H25ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)

> <INCHI_KEY>
LGHLGTHRJNIRCA-UHFFFAOYSA-N

> <FORMULA>
C25H25ClN2O4S

> <MOLECULAR_WEIGHT>
485.0

> <EXACT_MASS>
484.1223562

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
50.285412166365155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{4-[2-(4-chlorobenzenesulfonamido)ethyl]phenyl}-6-(pyridin-3-yl)hex-5-enoic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
4.007806617958704

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.631245370657751

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.067972074273504

> <JCHEM_PKA_STRONGEST_BASIC>
4.818146859282039

> <JCHEM_POLAR_SURFACE_AREA>
96.35999999999999

> <JCHEM_REFRACTIVITY>
139.50899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{4-[2-(4-chlorobenzenesulfonamido)ethyl]phenyl}-6-(pyridin-3-yl)hex-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257475
     RDKit          3D
Samixogrel
 58 60  0  0  0  0  0  0  0  0999 V2000
   -7.9130   -0.9603    0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1524    0.0856    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4302    0.2940    1.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0986    1.0921    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7858    0.5623    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    1.5835    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    1.3969    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    0.5375   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    0.8469   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    1.7555    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    2.0826    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    1.4949   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838    1.8251   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.8411    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -0.5220   -0.3212 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926   -1.5739    0.6936 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0052   -1.2831    2.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -3.0169    0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -1.2576    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.3336    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403   -0.0317    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8033   -0.6998    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5078   -0.3391    0.1695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1846   -1.6260   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309   -1.9203   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    0.5873   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    0.2723   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -0.6420   -1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.7921   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -2.8953   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -2.9284   -2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -1.8233   -2.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897   -0.7212   -1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8136    1.2148    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    1.2268    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3205    2.0884    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -0.4172    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0639    0.5752   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201    1.8835    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004    2.6033    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    2.3573    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    2.2183    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    2.8146    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.6455   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    2.8586   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    0.9428    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    1.1255   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769   -0.6032   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127    0.2016    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    0.6916    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8269   -2.1253   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263   -2.6619   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.1118   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.4324   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -1.7572   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -3.7730   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -3.8209   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    0.1403   -2.1461 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  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 12 26  1  0
 26 27  2  0
  8 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 27  9  1  0
 33 28  1  0
 25 19  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 33 58  1  0
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       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.001  -8.470   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.667 -15.400   0.000  0.00  0.00           N+0
HETATM   24  S   UNK     0      -4.001 -14.630   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      -3.231 -13.296   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.771 -15.964   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   33 Cl   UNK     0      -9.336 -11.550   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    7   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0257475
HETATM    1  O1  UNL     1      -7.913  -0.960   0.167  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.152   0.086   0.817  1.00  0.00           C  
HETATM    3  O2  UNL     1      -9.430   0.294   1.297  1.00  0.00           O  
HETATM    4  C2  UNL     1      -7.099   1.092   1.076  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.786   0.562   0.408  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.777   1.584   0.688  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.382   1.397   0.342  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.635   0.538  -0.259  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.177   0.847  -0.318  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.571   1.756   0.503  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.791   2.083   0.354  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.549   1.495  -0.621  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.984   1.825  -0.794  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.760   0.841   0.087  1.00  0.00           C  
HETATM   15  N1  UNL     1       3.502  -0.522  -0.321  1.00  0.00           N  
HETATM   16  S1  UNL     1       4.393  -1.574   0.694  1.00  0.00           S  
HETATM   17  O3  UNL     1       4.005  -1.283   2.122  1.00  0.00           O  
HETATM   18  O4  UNL     1       4.064  -3.017   0.443  1.00  0.00           O  
HETATM   19  C13 UNL     1       6.094  -1.258   0.518  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.692  -0.334   1.333  1.00  0.00           C  
HETATM   21  C15 UNL     1       8.040  -0.032   1.249  1.00  0.00           C  
HETATM   22  C16 UNL     1       8.803  -0.700   0.298  1.00  0.00           C  
HETATM   23 CL1  UNL     1      10.508  -0.339   0.170  1.00  0.00          CL  
HETATM   24  C17 UNL     1       8.185  -1.626  -0.513  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.831  -1.920  -0.419  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.958   0.587  -1.446  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.400   0.272  -1.287  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.006  -0.642  -1.006  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.205  -1.792  -0.836  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.445  -2.895  -1.592  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.462  -2.928  -2.534  1.00  0.00           C  
HETATM   32  N2  UNL     1      -4.210  -1.823  -2.680  1.00  0.00           N  
HETATM   33  C25 UNL     1      -3.990  -0.721  -1.944  1.00  0.00           C  
HETATM   34  H1  UNL     1      -9.814   1.215   1.347  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.845   1.227   2.129  1.00  0.00           H  
HETATM   36  H3  UNL     1      -7.321   2.088   0.645  1.00  0.00           H  
HETATM   37  H4  UNL     1      -5.528  -0.417   0.775  1.00  0.00           H  
HETATM   38  H5  UNL     1      -6.064   0.575  -0.689  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.820   1.883   1.812  1.00  0.00           H  
HETATM   40  H7  UNL     1      -5.100   2.603   0.236  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.809   2.357   0.717  1.00  0.00           H  
HETATM   42  H9  UNL     1      -1.131   2.218   1.299  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.219   2.815   1.037  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.242   1.646  -1.850  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.201   2.859  -0.534  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.491   0.943   1.140  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.831   1.125  -0.031  1.00  0.00           H  
HETATM   48  H15 UNL     1       3.777  -0.603  -1.326  1.00  0.00           H  
HETATM   49  H16 UNL     1       6.113   0.202   2.085  1.00  0.00           H  
HETATM   50  H17 UNL     1       8.500   0.692   1.889  1.00  0.00           H  
HETATM   51  H18 UNL     1       8.827  -2.125  -1.246  1.00  0.00           H  
HETATM   52  H19 UNL     1       6.426  -2.662  -1.096  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.528   0.112  -2.217  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.829  -0.432  -1.987  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.400  -1.757  -0.083  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.805  -3.773  -1.437  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.629  -3.821  -3.120  1.00  0.00           H  
HETATM   58  H25 UNL     1      -4.580   0.140  -2.146  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    8   41
CONECT    8    9   28
CONECT    9   10   10   27
CONECT   10   11   42
CONECT   11   12   12   43
CONECT   12   13   26
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   20   20   25
CONECT   20   21   49
CONECT   21   22   22   50
CONECT   22   23   24
CONECT   24   25   25   51
CONECT   25   52
CONECT   26   27   27   53
CONECT   27   54
CONECT   28   29   29   33
CONECT   29   30   55
CONECT   30   31   31   56
CONECT   31   32   57
CONECT   32   33   33
CONECT   33   58
END

HMDB0257475
     RDKit          3D
Samixogrel
 58 60  0  0  0  0  0  0  0  0999 V2000
   -7.9130   -0.9603    0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1524    0.0856    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4302    0.2940    1.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0986    1.0921    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7858    0.5623    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    1.5835    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    1.3969    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    0.5375   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    0.8469   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    1.7555    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    2.0826    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    1.4949   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838    1.8251   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.8411    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -0.5220   -0.3212 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926   -1.5739    0.6936 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0052   -1.2831    2.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -3.0169    0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -1.2576    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.3336    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403   -0.0317    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8033   -0.6998    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5078   -0.3391    0.1695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1846   -1.6260   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309   -1.9203   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    0.5873   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    0.2723   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -0.6420   -1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.7921   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -2.8953   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -2.9284   -2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -1.8233   -2.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897   -0.7212   -1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8136    1.2148    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    1.2268    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3205    2.0884    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -0.4172    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0639    0.5752   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201    1.8835    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004    2.6033    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    2.3573    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    2.2183    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    2.8146    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.6455   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    2.8586   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    0.9428    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    1.1255   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769   -0.6032   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127    0.2016    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    0.6916    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8269   -2.1253   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263   -2.6619   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.1118   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.4324   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -1.7572   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -3.7730   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -3.8209   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    0.1403   -2.1461 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  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 20 21  1  0
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 12 26  1  0
 26 27  2  0
  8 28  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  2  0
 27  9  1  0
 33 28  1  0
 25 19  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 33 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{4-[2-(4-chlorobenzenesulfonamido)ethyl]phenyl}-6-(pyridin-3-yl)hex-5-enoate	Generator
6-{4-[2-(4-chlorobenzenesulphonamido)ethyl]phenyl}-6-(pyridin-3-yl)hex-5-enoate	Generator
6-{4-[2-(4-chlorobenzenesulphonamido)ethyl]phenyl}-6-(pyridin-3-yl)hex-5-enoic acid	Generator

Chemical Formula

C₂₅H₂₅ClN₂O₄S

Average Molecular Weight

485.0

Monoisotopic Molecular Weight

484.1223562

IUPAC Name

6-{4-[2-(4-chlorobenzenesulfonamido)ethyl]phenyl}-6-(pyridin-3-yl)hex-5-enoic acid

Traditional Name

6-{4-[2-(4-chlorobenzenesulfonamido)ethyl]phenyl}-6-(pyridin-3-yl)hex-5-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCC=C(C1=CC=C(CCNS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1)C1=CN=CC=C1

InChI Identifier

InChI=1S/C25H25ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)

InChI Key

LGHLGTHRJNIRCA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Styrene
Medium-chain fatty acid
Chlorobenzene
Halobenzene
Halogenated fatty acid
Heterocyclic fatty acid
Fatty acid
Aryl halide
Aryl chloride
Fatty acyl
Unsaturated fatty acid
Pyridine
Organosulfonic acid amide
Aminosulfonyl compound
Heteroaromatic compound
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organosulfur compound
Organic oxygen 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)

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	2.98	ALOGPS
logP	4.01	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	4.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.51 m³·mol⁻¹	ChemAxon
Polarizability	50.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	209.255	30932474
DeepCCS	[M-H]-	206.897	30932474
DeepCCS	[M-2H]-	240.098	30932474
DeepCCS	[M+Na]+	216.024	30932474
AllCCS	[M+H]+	213.0	32859911
AllCCS	[M+H-H2O]+	210.9	32859911
AllCCS	[M+NH4]+	214.8	32859911
AllCCS	[M+Na]+	215.3	32859911
AllCCS	[M-H]-	207.4	32859911
AllCCS	[M+Na-2H]-	208.3	32859911
AllCCS	[M+HCOO]-	209.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Samixogrel	OC(=O)CCCC=C(C1=CC=C(CCNS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1)C1=CN=CC=C1	6387.4	Standard polar	33892256
Samixogrel	OC(=O)CCCC=C(C1=CC=C(CCNS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1)C1=CN=CC=C1	4035.8	Standard non polar	33892256
Samixogrel	OC(=O)CCCC=C(C1=CC=C(CCNS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1)C1=CN=CC=C1	4217.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Samixogrel,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=C(C1=CC=C(CCN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Cl)C=C2)C=C1)C1=CC=CN=C1	4025.8	Semi standard non polar	33892256
Samixogrel,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=C(C1=CC=C(CCN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Cl)C=C2)C=C1)C1=CC=CN=C1	3965.6	Standard non polar	33892256
Samixogrel,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=C(C1=CC=C(CCN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Cl)C=C2)C=C1)C1=CC=CN=C1	5261.1	Standard polar	33892256
Samixogrel,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=C(C1=CC=C(CCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Cl)C=C2)C=C1)C1=CC=CN=C1	4536.6	Semi standard non polar	33892256
Samixogrel,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=C(C1=CC=C(CCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Cl)C=C2)C=C1)C1=CC=CN=C1	4469.6	Standard non polar	33892256
Samixogrel,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=C(C1=CC=C(CCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Cl)C=C2)C=C1)C1=CC=CN=C1	5199.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Samixogrel GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4496400000-c8844b6be103dfcadfe6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samixogrel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samixogrel GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samixogrel GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samixogrel GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samixogrel GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

67034720

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 Samixogrel (HMDB0257475)

MOL for HMDB0257475 (Samixogrel)

3D MOL for HMDB0257475 (Samixogrel)

3D SDF for HMDB0257475 (Samixogrel)

3D-SDF for HMDB0257475 (Samixogrel)

PDB for HMDB0257475 (Samixogrel)

3D PDB for HMDB0257475 (Samixogrel)

SMILES for HMDB0257475 (Samixogrel)

INCHI for HMDB0257475 (Samixogrel)

Structure for HMDB0257475 (Samixogrel)

3D Structure for HMDB0257475 (Samixogrel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra