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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:22:01 UTC

Update Date

2021-09-26 23:11:33 UTC

HMDB ID

HMDB0256105

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pamicogrel

Description

ethyl 2-{2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrrol-1-yl}acetate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on ethyl 2-{2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrrol-1-yl}acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pamicogrel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pamicogrel 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


  Mrv1572004221606192D          

 32 35  0  0  0  0            999 V2000
   -6.4762    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    9.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    9.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916    3.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612    3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108    7.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    7.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    7.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    7.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    4.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    7.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    7.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    8.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959    8.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    4.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162    6.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    6.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    5.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612    5.6360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    3.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223    2.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    9.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    9.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    3.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    5.6360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  5  2  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  6  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 23  2  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  2  0  0  0  0
 29  2  1  0  0  0  0
 29 19  1  0  0  0  0
 30  3  1  0  0  0  0
 30 20  1  0  0  0  0
 31  4  1  0  0  0  0
 31 22  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
M  END

HMDB0256105
     RDKit          3D
Pamicogrel
 56 59  0  0  0  0  0  0  0  0999 V2000
    5.5833   -0.5659    2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -1.7396    1.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -1.6710    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -1.5930   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009   -1.5815   -0.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -1.5194   -1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -0.1270   -2.2642 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293    0.5443   -2.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370    1.8482   -3.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    1.9107   -2.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    0.6714   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.3628   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    1.1700   -1.2983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    0.7548   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    1.6255   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    1.3214   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    2.1207   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823    3.2418   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472    3.9860   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    5.1495    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041    3.5508    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    2.7465    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -0.5803   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -1.3191    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -0.9548    1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -1.6459    2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -2.7508    1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -3.4269    2.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695   -4.5457    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174   -3.1260    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -2.4045   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -1.0981   -0.8154 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258    0.4067    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -0.5048    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.7137    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -1.8269    2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617   -2.6661    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -2.0525   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -2.0213   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    0.1526   -3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    2.6600   -3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    2.7872   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    0.4398   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    1.8292   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    5.2007    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    6.0192    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880    5.2966    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    4.4239    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    3.0034    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -0.0994    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -1.3604    3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669   -4.4817    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -4.6043    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -5.5067    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -3.9746   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866   -2.7619   -1.3238 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  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 14 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 23 32  1  0
 11  7  1  0
 32 12  1  0
 22 15  1  0
 31 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 26 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  END


  Mrv1572004221606192D          

 32 35  0  0  0  0            999 V2000
   -6.4762    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    9.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    9.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916    3.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612    3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108    7.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    7.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    7.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    7.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    4.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    7.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    7.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    8.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959    8.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    4.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162    6.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    6.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    5.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612    5.6360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    3.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223    2.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    9.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    9.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    3.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    5.6360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  5  2  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  6  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 23  2  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  2  0  0  0  0
 29  2  1  0  0  0  0
 29 19  1  0  0  0  0
 30  3  1  0  0  0  0
 30 20  1  0  0  0  0
 31  4  1  0  0  0  0
 31 22  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256105

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CN1C=CC=C1C1=NC(=C(S1)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24N2O4S/c1-4-31-22(28)16-27-15-5-6-21(27)25-26-23(17-7-11-19(29-2)12-8-17)24(32-25)18-9-13-20(30-3)14-10-18/h5-15H,4,16H2,1-3H3

> <INCHI_KEY>
ISCHOARKJADAKJ-UHFFFAOYSA-N

> <FORMULA>
C25H24N2O4S

> <MOLECULAR_WEIGHT>
448.54

> <EXACT_MASS>
448.145678435

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
49.31594212306207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-{2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrrol-1-yl}acetate

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
5.222720071666666

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.2726859020674435

> <JCHEM_POLAR_SURFACE_AREA>
62.58000000000001

> <JCHEM_REFRACTIVITY>
134.11419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-{2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256105
     RDKit          3D
Pamicogrel
 56 59  0  0  0  0  0  0  0  0999 V2000
    5.5833   -0.5659    2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -1.7396    1.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -1.6710    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -1.5930   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009   -1.5815   -0.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -1.5194   -1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -0.1270   -2.2642 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293    0.5443   -2.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370    1.8482   -3.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    1.9107   -2.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    0.6714   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.3628   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    1.1700   -1.2983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    0.7548   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    1.6255   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    1.3214   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    2.1207   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823    3.2418   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472    3.9860   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    5.1495    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041    3.5508    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    2.7465    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -0.5803   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -1.3191    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -0.9548    1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -1.6459    2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -2.7508    1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -3.4269    2.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695   -4.5457    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174   -3.1260    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -2.4045   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -1.0981   -0.8154 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258    0.4067    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -0.5048    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.7137    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -1.8269    2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617   -2.6661    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -2.0525   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -2.0213   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    0.1526   -3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    2.6600   -3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    2.7872   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    0.4398   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    1.8292   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    5.2007    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    6.0192    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880    5.2966    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    4.4239    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    3.0034    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -0.0994    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -1.3604    3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669   -4.4817    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -4.6043    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -5.5067    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -3.9746   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866   -2.7619   -1.3238 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  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 14 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 23 32  1  0
 11  7  1  0
 32 12  1  0
 22 15  1  0
 31 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 26 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0     -12.089   6.537   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.396  18.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.083  16.808   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.624   6.061   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.390   5.706   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.914   7.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.953  13.070   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.111  14.638   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.209  14.638   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.367  13.070   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.048  14.316   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.206  15.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.114  15.884   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.272  14.316   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.930   5.706   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.871   7.646   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.485  13.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.835  13.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.675  15.723   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.646  15.723   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.160   8.075   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.015   6.616   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.390  11.985   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.930  11.985   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.160   9.615   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -2.914  10.521   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -5.406   7.170   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      -7.695   5.109   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.231  16.969   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.551  16.969   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.480   7.091   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0      -5.406  10.521   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4    1   31                                                       
CONECT    5    6   15                                                       
CONECT    6    5   21                                                       
CONECT    7   11   17                                                       
CONECT    8   12   17                                                       
CONECT    9   13   18                                                       
CONECT   10   14   18                                                       
CONECT   11    7   19                                                       
CONECT   12    8   19                                                       
CONECT   13    9   20                                                       
CONECT   14   10   20                                                       
CONECT   15    5   27                                                       
CONECT   16   22   27                                                       
CONECT   17    7    8   23                                                  
CONECT   18    9   10   24                                                  
CONECT   19   11   12   29                                                  
CONECT   20   13   14   30                                                  
CONECT   21    6   25   27                                                  
CONECT   22   16   28   31                                                  
CONECT   23   17   24   26                                                  
CONECT   24   18   23   32                                                  
CONECT   25   21   26   32                                                  
CONECT   26   23   25                                                       
CONECT   27   15   16   21                                                  
CONECT   28   22                                                            
CONECT   29    2   19                                                       
CONECT   30    3   20                                                       
CONECT   31    4   22                                                       
CONECT   32   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0256105
HETATM    1  C1  UNL     1       5.583  -0.566   2.225  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.720  -1.740   1.887  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.120  -1.671   0.624  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.820  -1.593  -0.549  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.101  -1.581  -0.494  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.230  -1.519  -1.911  1.00  0.00           C  
HETATM    7  N1  UNL     1       4.105  -0.127  -2.264  1.00  0.00           N  
HETATM    8  C5  UNL     1       5.129   0.544  -2.869  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.737   1.848  -3.079  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.436   1.911  -2.570  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.087   0.671  -2.079  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.786   0.363  -1.473  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.752   1.170  -1.298  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.338   0.755  -0.748  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.529   1.626  -0.531  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.726   1.321  -1.129  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.861   2.121  -0.945  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.782   3.242  -0.146  1.00  0.00           C  
HETATM   19  O3  UNL     1      -4.947   3.986  -0.010  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.057   5.150   0.757  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.604   3.551   0.450  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.474   2.747   0.261  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.372  -0.580  -0.348  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.426  -1.319   0.283  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.887  -0.955   1.523  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.897  -1.646   2.157  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.477  -2.751   1.530  1.00  0.00           C  
HETATM   28  O4  UNL     1      -4.493  -3.427   2.195  1.00  0.00           O  
HETATM   29  C23 UNL     1      -5.170  -4.546   1.703  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.017  -3.126   0.277  1.00  0.00           C  
HETATM   31  C25 UNL     1      -1.987  -2.405  -0.347  1.00  0.00           C  
HETATM   32  S1  UNL     1       1.190  -1.098  -0.815  1.00  0.00           S  
HETATM   33  H1  UNL     1       5.126   0.407   1.934  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.725  -0.505   3.338  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.578  -0.714   1.775  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.951  -1.827   2.679  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.362  -2.666   1.977  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.258  -2.052  -1.861  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.934  -2.021  -2.614  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.095   0.153  -3.148  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.293   2.660  -3.534  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.797   2.787  -2.561  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.768   0.440  -1.750  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.776   1.829  -1.442  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.343   5.201   1.601  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.835   6.019   0.070  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.088   5.297   1.123  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.525   4.424   1.077  1.00  0.00           H  
HETATM   49  H17 UNL     1      -0.531   3.003   0.744  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.421  -0.099   1.981  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.258  -1.360   3.129  1.00  0.00           H  
HETATM   52  H20 UNL     1      -5.267  -4.482   0.602  1.00  0.00           H  
HETATM   53  H21 UNL     1      -6.212  -4.604   2.109  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.691  -5.507   2.021  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.470  -3.975  -0.191  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.687  -2.762  -1.324  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   38   39
CONECT    7    8   11
CONECT    8    9    9   40
CONECT    9   10   41
CONECT   10   11   11   42
CONECT   11   12
CONECT   12   13   13   32
CONECT   13   14
CONECT   14   15   23   23
CONECT   15   16   16   22
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19   21
CONECT   19   20
CONECT   20   45   46   47
CONECT   21   22   22   48
CONECT   22   49
CONECT   23   24   32
CONECT   24   25   25   31
CONECT   25   26   50
CONECT   26   27   27   51
CONECT   27   28   30
CONECT   28   29
CONECT   29   52   53   54
CONECT   30   31   31   55
CONECT   31   56
END

HMDB0256105
     RDKit          3D
Pamicogrel
 56 59  0  0  0  0  0  0  0  0999 V2000
    5.5833   -0.5659    2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -1.7396    1.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -1.6710    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -1.5930   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009   -1.5815   -0.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -1.5194   -1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -0.1270   -2.2642 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293    0.5443   -2.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370    1.8482   -3.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    1.9107   -2.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    0.6714   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.3628   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    1.1700   -1.2983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    0.7548   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    1.6255   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    1.3214   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    2.1207   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823    3.2418   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472    3.9860   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3723   -0.5803   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -1.3191    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -0.9548    1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -1.6459    2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -2.7508    1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -3.4269    2.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695   -4.5457    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174   -3.1260    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -2.4045   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -1.0981   -0.8154 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258    0.4067    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -0.5048    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.7137    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -1.8269    2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617   -2.6661    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -2.0525   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -2.0213   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    0.1526   -3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    2.6600   -3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    2.7872   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    0.4398   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    1.8292   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0880    5.2966    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    4.4239    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    3.0034    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -0.0994    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -1.3604    3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669   -4.4817    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -4.6043    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 2-{2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrrol-1-yl}acetic acid	Generator
Ethyl 2-(4,5-bis(4-methoxyphenyl)thiazol-2-yl)pyrrol-1-ylacetate	MeSH
1H-Pyrrole-1-acetic acid, 2-(4,5-bis(4-methoxyphenyl)-2-thiazolyl)-, ethyl ester	MeSH

Chemical Formula

C₂₅H₂₄N₂O₄S

Average Molecular Weight

448.54

Monoisotopic Molecular Weight

448.145678435

IUPAC Name

ethyl 2-{2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrrol-1-yl}acetate

Traditional Name

ethyl 2-{2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl}acetate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CN1C=CC=C1C1=NC(=C(S1)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C25H24N2O4S/c1-4-31-22(28)16-27-15-5-6-21(27)25-26-23(17-7-11-19(29-2)12-8-17)24(32-25)18-9-13-20(30-3)14-10-18/h5-15H,4,16H2,1-3H3

InChI Key

ISCHOARKJADAKJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
2,4,5-trisubstituted 1,3-thiazole
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Azole
Heteroaromatic compound
Pyrrole
Thiazole
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	5.5	ALOGPS
logP	5.22	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	1.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	62.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	134.11 m³·mol⁻¹	ChemAxon
Polarizability	49.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.555	30932474
DeepCCS	[M-H]-	197.16	30932474
DeepCCS	[M-2H]-	230.134	30932474
DeepCCS	[M+Na]+	205.468	30932474
AllCCS	[M+H]+	208.4	32859911
AllCCS	[M+H-H2O]+	205.9	32859911
AllCCS	[M+NH4]+	210.6	32859911
AllCCS	[M+Na]+	211.2	32859911
AllCCS	[M-H]-	199.7	32859911
AllCCS	[M+Na-2H]-	199.4	32859911
AllCCS	[M+HCOO]-	199.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pamicogrel	CCOC(=O)CN1C=CC=C1C1=NC(=C(S1)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1	4822.8	Standard polar	33892256
Pamicogrel	CCOC(=O)CN1C=CC=C1C1=NC(=C(S1)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1	3684.3	Standard non polar	33892256
Pamicogrel	CCOC(=O)CN1C=CC=C1C1=NC(=C(S1)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1	3787.6	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 - Pamicogrel GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-4019300000-b7b46bc2735ad808bae5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamicogrel 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 - Pamicogrel 10V, Positive-QTOF	splash10-0002-0000900000-fa455629a5bb1b1c9fb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamicogrel 20V, Positive-QTOF	splash10-0udj-5402900000-ca7bad195738f84219bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamicogrel 40V, Positive-QTOF	splash10-066s-8219000000-c6382a34dc9ac5e45250	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamicogrel 10V, Negative-QTOF	splash10-0f6t-1002900000-c3a7757e0f353235452f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamicogrel 20V, Negative-QTOF	splash10-000t-1008900000-b8602d8d063db3396571	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamicogrel 40V, Negative-QTOF	splash10-000b-6179300000-981c4097772d0f45e64e	2016-08-03	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

59280

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 Pamicogrel (HMDB0256105)

MOL for HMDB0256105 (Pamicogrel)

3D MOL for HMDB0256105 (Pamicogrel)

3D SDF for HMDB0256105 (Pamicogrel)

3D-SDF for HMDB0256105 (Pamicogrel)

PDB for HMDB0256105 (Pamicogrel)

3D PDB for HMDB0256105 (Pamicogrel)

SMILES for HMDB0256105 (Pamicogrel)

INCHI for HMDB0256105 (Pamicogrel)

Structure for HMDB0256105 (Pamicogrel)

3D Structure for HMDB0256105 (Pamicogrel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra