Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:15:04 UTC

Update Date

2021-09-26 23:12:34 UTC

HMDB ID

HMDB0256699

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ponesimod

Description

5-{[3-chloro-4-(2,3-dihydroxypropoxy)phenyl]methylidene}-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-one belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 5-{[3-chloro-4-(2,3-dihydroxypropoxy)phenyl]methylidene}-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ponesimod is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ponesimod 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


  Mrv1652309112119152D          

 31 33  0  0  0  0            999 V2000
   -4.7177   -8.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026   -7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670   -6.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519   -5.9586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -5.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289   -4.4905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -3.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484   -3.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -5.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -5.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -5.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -5.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -6.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -6.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -6.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -5.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -7.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -3.8004    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -5.0334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2494   -4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7343   -5.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5548   -4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8903   -4.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4054   -3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5849   -3.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000   -2.9831    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 13 23  1  0  0  0  0
  9 24  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 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
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0256699
     RDKit          3D
Ponesimod
 56 58  0  0  0  0  0  0  0  0999 V2000
   -7.0966    3.1455   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2674    1.8877   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2158    1.8917    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    0.7184    0.5043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970    0.6969    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968    2.0794    1.7725 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    1.4870    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    2.3081    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.8678    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    1.0649   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    0.6374   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    1.0112    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    0.5881   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -0.2430   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -0.5529   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    0.6063   -1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   -1.3924   -2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124   -0.6194   -3.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    1.8291    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941    2.3065    2.3294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    2.2429    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    0.0820    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -0.7462    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -0.3383    0.9455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726   -1.6940    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -2.0845   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -3.3649   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -4.2797    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -3.9110    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -2.6246    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -2.2067    3.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611    3.9986   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2954    3.2264    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0504    3.0962   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8629    0.9686   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    1.9005   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    2.8270    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    1.9982    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    3.3817    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    0.7782   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677   -0.0081   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -1.1798   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138    0.1948   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058   -1.1147   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2216    0.6738   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -1.6651   -2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893   -2.3013   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4278   -0.6838   -4.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    2.8768    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -1.3778   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -3.6382   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -5.2922   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -4.6646    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.4524    3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -3.0932    3.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -1.8429    3.5919 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  2  3
  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
 15 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  2  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 24  5  1  0
 30 25  1  0
 21  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 21 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
M  END


  Mrv1652309112119152D          

 31 33  0  0  0  0            999 V2000
   -4.7177   -8.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026   -7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670   -6.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519   -5.9586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -5.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289   -4.4905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -3.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484   -3.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -5.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -5.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -5.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -5.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -6.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -6.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -6.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -5.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -7.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -3.8004    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -5.0334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2494   -4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7343   -5.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5548   -4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8903   -4.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4054   -3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5849   -3.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000   -2.9831    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 13 23  1  0  0  0  0
  9 24  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 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
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256699

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN=C1SC(=CC2=CC(Cl)=C(OCC(O)CO)C=C2)C(=O)N1C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3

> <INCHI_KEY>
LPAUOXUZGSBGDU-UHFFFAOYSA-N

> <FORMULA>
C23H25ClN2O4S

> <MOLECULAR_WEIGHT>
460.97

> <EXACT_MASS>
460.1223562

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
49.79493188629874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[3-chloro-4-(2,3-dihydroxypropoxy)phenyl]methylidene}-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-one

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.486619264

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562414473659508

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624218257738772

> <JCHEM_PKA_STRONGEST_BASIC>
0.9110585324442653

> <JCHEM_POLAR_SURFACE_AREA>
82.36000000000001

> <JCHEM_REFRACTIVITY>
125.6857

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3-chloro-4-(2,3-dihydroxypropoxy)phenyl]methylidene}-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256699
     RDKit          3D
Ponesimod
 56 58  0  0  0  0  0  0  0  0999 V2000
   -7.0966    3.1455   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2674    1.8877   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2158    1.8917    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    0.7184    0.5043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970    0.6969    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968    2.0794    1.7725 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    1.4870    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    2.3081    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.8678    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    1.0649   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    0.6374   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    1.0112    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    0.5881   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -0.2430   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -0.5529   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    0.6063   -1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   -1.3924   -2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124   -0.6194   -3.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    1.8291    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941    2.3065    2.3294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    2.2429    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    0.0820    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -0.7462    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -0.3383    0.9455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726   -1.6940    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -2.0845   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -3.3649   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -4.2797    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -3.9110    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -2.6246    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -2.2067    3.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611    3.9986   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2954    3.2264    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0504    3.0962   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8629    0.9686   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    1.9005   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    2.8270    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    1.9982    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    3.3817    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    0.7782   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677   -0.0081   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -1.1798   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138    0.1948   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058   -1.1147   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2216    0.6738   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -1.6651   -2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893   -2.3013   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4278   -0.6838   -4.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    2.8768    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -1.3778   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -3.6382   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -5.2922   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -4.6646    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.4524    3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -3.0932    3.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -1.8429    3.5919 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  2  3
  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
 15 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  2  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 24  5  1  0
 30 25  1  0
 21  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 21 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  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      -8.806 -15.021   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.711 -13.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.085 -12.369   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -9.990 -11.123   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -9.364  -9.716   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -10.134  -8.382   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -9.103  -7.238   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.424  -5.731   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.697  -7.864   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.363  -7.094   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.029  -7.864   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.696  -7.094   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.362  -7.864   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.362  -9.404   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.696 -10.174   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.029  -9.404   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.028 -10.174   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.028 -11.714   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.305 -12.484   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.639 -11.714   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.639 -10.174   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.305 -14.024   0.000  0.00  0.00           O+0
HETATM   23 Cl   UNK     0      -1.028  -7.094   0.000  0.00  0.00          Cl+0
HETATM   24  S   UNK     0      -7.858  -9.396   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0     -11.665  -8.221   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.571  -9.467   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.102  -9.306   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.729  -7.899   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.823  -6.653   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.292  -6.814   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.387  -5.568   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   13                                                            
CONECT   24    9    5                                                       
CONECT   25    6   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0256699
HETATM    1  C1  UNL     1      -7.097   3.146  -0.315  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.267   1.888  -0.500  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.216   1.892   0.602  1.00  0.00           C  
HETATM    4  N1  UNL     1      -4.373   0.718   0.504  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.197   0.697   0.956  1.00  0.00           C  
HETATM    6  S1  UNL     1      -2.397   2.079   1.772  1.00  0.00           S  
HETATM    7  C5  UNL     1      -0.725   1.487   1.322  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.283   2.308   1.255  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.621   1.868   0.896  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.826   1.065  -0.181  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.122   0.637  -0.493  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.203   1.011   0.264  1.00  0.00           C  
HETATM   13  O1  UNL     1       5.468   0.588  -0.050  1.00  0.00           O  
HETATM   14  C11 UNL     1       5.662  -0.243  -1.166  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.144  -0.553  -1.275  1.00  0.00           C  
HETATM   16  O2  UNL     1       7.867   0.606  -1.430  1.00  0.00           O  
HETATM   17  C13 UNL     1       7.305  -1.392  -2.531  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.812  -0.619  -3.587  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.009   1.829   1.363  1.00  0.00           C  
HETATM   20 CL1  UNL     1       5.394   2.307   2.329  1.00  0.00          CL  
HETATM   21  C15 UNL     1       2.729   2.243   1.660  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.931   0.082   1.143  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.050  -0.746   1.165  1.00  0.00           O  
HETATM   24  N2  UNL     1      -2.260  -0.338   0.946  1.00  0.00           N  
HETATM   25  C17 UNL     1      -2.673  -1.694   0.749  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.944  -2.084  -0.547  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.350  -3.365  -0.839  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.493  -4.280   0.155  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.228  -3.911   1.449  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.822  -2.625   1.726  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.527  -2.207   3.127  1.00  0.00           C  
HETATM   32  H1  UNL     1      -6.461   3.999  -0.577  1.00  0.00           H  
HETATM   33  H2  UNL     1      -7.295   3.226   0.789  1.00  0.00           H  
HETATM   34  H3  UNL     1      -8.050   3.096  -0.864  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.863   0.969  -0.360  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.719   1.901  -1.466  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.611   2.827   0.437  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.664   1.998   1.608  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.195   3.382   1.463  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.984   0.778  -0.795  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.268  -0.008  -1.362  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.083  -1.180  -0.987  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.314   0.195  -2.105  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.506  -1.115  -0.398  1.00  0.00           H  
HETATM   45  H14 UNL     1       8.222   0.674  -2.349  1.00  0.00           H  
HETATM   46  H15 UNL     1       8.349  -1.665  -2.677  1.00  0.00           H  
HETATM   47  H16 UNL     1       6.689  -2.301  -2.377  1.00  0.00           H  
HETATM   48  H17 UNL     1       7.428  -0.684  -4.350  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.541   2.877   2.505  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.838  -1.378  -1.349  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.558  -3.638  -1.885  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.819  -5.292  -0.111  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.353  -4.665   2.213  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.730  -1.452   3.168  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.151  -3.093   3.717  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.462  -1.843   3.592  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5    5
CONECT    5    6   24
CONECT    6    7
CONECT    7    8    8   22
CONECT    8    9   39
CONECT    9   10   10   21
CONECT   10   11   40
CONECT   11   12   12   41
CONECT   12   13   19
CONECT   13   14
CONECT   14   15   42   43
CONECT   15   16   17   44
CONECT   16   45
CONECT   17   18   46   47
CONECT   18   48
CONECT   19   20   21   21
CONECT   21   49
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   50
CONECT   27   28   28   51
CONECT   28   29   52
CONECT   29   30   30   53
CONECT   30   31
CONECT   31   54   55   56
END

HMDB0256699
     RDKit          3D
Ponesimod
 56 58  0  0  0  0  0  0  0  0999 V2000
   -7.0966    3.1455   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2674    1.8877   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2158    1.8917    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    0.7184    0.5043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970    0.6969    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968    2.0794    1.7725 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    1.4870    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    2.3081    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.8678    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    1.0649   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    0.6374   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    1.0112    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    0.5881   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -0.2430   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -0.5529   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    0.6063   -1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   -1.3924   -2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124   -0.6194   -3.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    1.8291    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941    2.3065    2.3294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    2.2429    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    0.0820    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -0.7462    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -0.3383    0.9455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726   -1.6940    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -2.0845   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -3.3649   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -4.2797    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -3.9110    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -2.6246    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -2.2067    3.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611    3.9986   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2954    3.2264    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0504    3.0962   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8629    0.9686   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    1.9005   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    2.8270    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    1.9982    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    3.3817    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    0.7782   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677   -0.0081   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -1.1798   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138    0.1948   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058   -1.1147   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2216    0.6738   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -1.6651   -2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893   -2.3013   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4278   -0.6838   -4.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    2.8768    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -1.3778   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -3.6382   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -5.2922   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -4.6646    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.4524    3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -3.0932    3.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -1.8429    3.5919 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  2  3
  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
 15 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  2  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 24  5  1  0
 30 25  1  0
 21  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 21 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(3-Chloro-4-(2,3-dihydroxy-propoxy)benzylidene)-2-propylimino-3-O-tolyl-thiazolidin-4-one	MeSH
Ponvory	MeSH

Chemical Formula

C₂₃H₂₅ClN₂O₄S

Average Molecular Weight

460.97

Monoisotopic Molecular Weight

460.1223562

IUPAC Name

5-{[3-chloro-4-(2,3-dihydroxypropoxy)phenyl]methylidene}-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-one

Traditional Name

5-{[3-chloro-4-(2,3-dihydroxypropoxy)phenyl]methylidene}-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-one

CAS Registry Number

Not Available

SMILES

CCCN=C1SC(=CC2=CC(Cl)=C(OCC(O)CO)C=C2)C(=O)N1C1=CC=CC=C1C

InChI Identifier

InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3

InChI Key

LPAUOXUZGSBGDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Halobenzene
Chlorobenzene
Toluene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Thiazolidine
1,2-diol
Isothiourea
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic 1,3-dipolar compound
Ether
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	4.01	ALOGPS
logP	4.49	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	0.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	125.69 m³·mol⁻¹	ChemAxon
Polarizability	49.79 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]+	200.512	30932474
DeepCCS	[M-H]-	198.154	30932474
DeepCCS	[M-2H]-	232.291	30932474
DeepCCS	[M+Na]+	208.366	30932474
AllCCS	[M+H]+	207.0	32859911
AllCCS	[M+H-H2O]+	205.0	32859911
AllCCS	[M+NH4]+	208.9	32859911
AllCCS	[M+Na]+	209.4	32859911
AllCCS	[M-H]-	201.6	32859911
AllCCS	[M+Na-2H]-	202.1	32859911
AllCCS	[M+HCOO]-	202.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ponesimod	CCCN=C1SC(=CC2=CC(Cl)=C(OCC(O)CO)C=C2)C(=O)N1C1=CC=CC=C1C	5222.8	Standard polar	33892256
Ponesimod	CCCN=C1SC(=CC2=CC(Cl)=C(OCC(O)CO)C=C2)C(=O)N1C1=CC=CC=C1C	3538.3	Standard non polar	33892256
Ponesimod	CCCN=C1SC(=CC2=CC(Cl)=C(OCC(O)CO)C=C2)C(=O)N1C1=CC=CC=C1C	3788.9	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 - Ponesimod GC-MS (Non-derivatized) - 70eV, Positive	splash10-0036-9113400000-cf1951660be68b465933	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ponesimod GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ponesimod GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ponesimod GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ponesimod GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ponesimod GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ponesimod GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ponesimod GC-MS (TBDMS_2_1) - 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72758394

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 Ponesimod (HMDB0256699)

MOL for HMDB0256699 (Ponesimod)

3D MOL for HMDB0256699 (Ponesimod)

3D SDF for HMDB0256699 (Ponesimod)

3D-SDF for HMDB0256699 (Ponesimod)

PDB for HMDB0256699 (Ponesimod)

3D PDB for HMDB0256699 (Ponesimod)

SMILES for HMDB0256699 (Ponesimod)

INCHI for HMDB0256699 (Ponesimod)

Structure for HMDB0256699 (Ponesimod)

3D Structure for HMDB0256699 (Ponesimod)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra