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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:52:36 UTC

Update Date

2021-09-26 23:06:39 UTC

HMDB ID

HMDB0253438

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Imrecoxib

Description

Imrecoxib belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Imrecoxib is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Imrecoxib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Imrecoxib 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

  Mrv1652310211600032D          

 26 28  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -5.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -5.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0253438
     RDKit          3D
Imrecoxib
 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.4118   -3.7857   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -2.8620   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -2.7122   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -1.8174   -0.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815   -2.1835   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   -0.9058   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -0.9283    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -0.8974    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -0.8993    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.9327    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   -0.9699    0.0676 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2950    0.6004    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024   -2.0615    0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -1.3122   -1.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -0.9634   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.9618   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    0.1035    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.5143    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    2.4646   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    3.8113   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    4.2626    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    5.7406    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    3.3569    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    1.9852    1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -0.4254    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    0.2854    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185   -4.4260   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -4.4249   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777   -3.2417   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -1.8713   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   -3.2936   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631   -3.6942    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095   -2.2544    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -2.9700    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -2.4652   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -0.8712    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -0.8700    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    1.2116    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    1.1541   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    0.4688    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076   -0.9881   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -0.9903   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    2.1422   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    4.5605   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    5.8986    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    6.2625   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    6.0753    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    3.7211    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    1.3597    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 10 15  1  0
 15 16  2  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 25  4  1  0
 16  7  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

  Mrv1652310211600032D          

 26 28  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -5.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -5.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253438

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN1CC(=C(C1=O)C1=CC=C(C)C=C1)C1=CC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3

> <INCHI_KEY>
AXMZZGKKZDJGAZ-UHFFFAOYSA-N

> <FORMULA>
C21H23NO3S

> <MOLECULAR_WEIGHT>
369.48

> <EXACT_MASS>
369.139864779

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.28853528620792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methanesulfonylphenyl)-3-(4-methylphenyl)-1-propyl-2,5-dihydro-1H-pyrrol-2-one

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.2148443713333332

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.705935713222797

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.513799420955419

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3580633477901113

> <JCHEM_POLAR_SURFACE_AREA>
54.45

> <JCHEM_REFRACTIVITY>
105.2404

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-methanesulfonylphenyl)-3-(4-methylphenyl)-1-propyl-5H-pyrrol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253438
     RDKit          3D
Imrecoxib
 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.4118   -3.7857   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -2.8620   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -2.7122   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -1.8174   -0.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815   -2.1835   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   -0.9058   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -0.9283    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -0.8974    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -0.8993    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.9327    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   -0.9699    0.0676 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2950    0.6004    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024   -2.0615    0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -1.3122   -1.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -0.9634   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.9618   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    0.1035    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.5143    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    2.4646   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    3.8113   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    4.2626    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    5.7406    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    3.3569    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    1.9852    1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -0.4254    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    0.2854    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185   -4.4260   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -4.4249   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777   -3.2417   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -1.8713   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   -3.2936   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631   -3.6942    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095   -2.2544    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -2.9700    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -2.4652   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -0.8712    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -0.8700    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    1.2116    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    1.1541   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    0.4688    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076   -0.9881   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -0.9903   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    2.1422   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    4.5605   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    5.8986    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    6.2625   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    6.0753    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    3.7211    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    1.3597    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 10 15  1  0
 15 16  2  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 25  4  1  0
 16  7  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.057  -9.663   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0       5.724  -9.663   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0       6.630 -10.909   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.479 -10.569   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.970  -8.758   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
CONECT   17    6   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0253438
HETATM    1  C1  UNL     1      -5.412  -3.786  -1.480  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.207  -2.862  -1.507  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.715  -2.712  -0.111  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.563  -1.817  -0.099  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.182  -2.184  -0.234  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.411  -0.906  -0.013  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.038  -0.928   0.064  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.755  -0.897   1.245  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.129  -0.899   1.240  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.858  -0.933   0.073  1.00  0.00           C  
HETATM   11  S1  UNL     1       5.603  -0.970   0.068  1.00  0.00           S  
HETATM   12  C10 UNL     1       6.295   0.600   0.536  1.00  0.00           C  
HETATM   13  O1  UNL     1       6.102  -2.061   0.967  1.00  0.00           O  
HETATM   14  O2  UNL     1       6.068  -1.312  -1.344  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.162  -0.963  -1.132  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.784  -0.962  -1.125  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.230   0.104   0.116  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.936   1.514   0.335  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.572   2.465  -0.472  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.363   3.811  -0.314  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.497   4.263   0.671  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.250   5.741   0.854  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.135   3.357   1.471  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.100   1.985   1.285  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.633  -0.425   0.066  1.00  0.00           C  
HETATM   26  O3  UNL     1      -3.659   0.285   0.158  1.00  0.00           O  
HETATM   27  H1  UNL     1      -5.319  -4.426  -0.569  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.407  -4.425  -2.377  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.378  -3.242  -1.409  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.538  -1.871  -1.904  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.390  -3.294  -2.149  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.463  -3.694   0.374  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.509  -2.254   0.517  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.832  -2.970   0.437  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.035  -2.465  -1.312  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.223  -0.871   2.186  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.629  -0.870   2.213  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.568   1.212   1.106  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.656   1.154  -0.338  1.00  0.00           H  
HETATM   40  H14 UNL     1       7.166   0.469   1.222  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.708  -0.988  -2.068  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.289  -0.990  -2.106  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.254   2.142  -1.258  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.841   4.561  -0.925  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.728   5.899   1.306  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.431   6.262  -0.087  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.013   6.075   1.612  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.812   3.721   2.234  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.431   1.360   1.980  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   25
CONECT    5    6   34   35
CONECT    6    7   17   17
CONECT    7    8    8   16
CONECT    8    9   36
CONECT    9   10   10   37
CONECT   10   11   15
CONECT   11   12   13   13   14
CONECT   11   14
CONECT   12   38   39   40
CONECT   15   16   16   41
CONECT   16   42
CONECT   17   18   25
CONECT   18   19   19   24
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22   23
CONECT   22   45   46   47
CONECT   23   24   24   48
CONECT   24   49
CONECT   25   26   26
END

HMDB0253438
     RDKit          3D
Imrecoxib
 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.4118   -3.7857   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -2.8620   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -2.7122   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -1.8174   -0.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815   -2.1835   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   -0.9058   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -0.9283    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -0.8974    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -0.8993    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.9327    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   -0.9699    0.0676 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2950    0.6004    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024   -2.0615    0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -1.3122   -1.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -0.9634   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.9618   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    0.1035    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.5143    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    2.4646   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    3.8113   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    4.2626    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    5.7406    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    3.3569    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    1.9852    1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -0.4254    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    0.2854    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185   -4.4260   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -4.4249   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777   -3.2417   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -1.8713   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   -3.2936   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631   -3.6942    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095   -2.2544    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -2.9700    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -2.4652   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -0.8712    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -0.8700    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    1.2116    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    1.1541   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    0.4688    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076   -0.9881   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -0.9903   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    2.1422   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    4.5605   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    5.8986    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    6.2625   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    6.0753    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    3.7211    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    1.3597    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 10 15  1  0
 15 16  2  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 25  4  1  0
 16  7  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(4-Methanesulphonylphenyl)-3-(4-methylphenyl)-1-propyl-2,5-dihydro-1H-pyrrol-2-one	Generator

Chemical Formula

C₂₁H₂₃NO₃S

Average Molecular Weight

369.48

Monoisotopic Molecular Weight

369.139864779

IUPAC Name

4-(4-methanesulfonylphenyl)-3-(4-methylphenyl)-1-propyl-2,5-dihydro-1H-pyrrol-2-one

Traditional Name

4-(4-methanesulfonylphenyl)-3-(4-methylphenyl)-1-propyl-5H-pyrrol-2-one

CAS Registry Number

Not Available

SMILES

CCCN1CC(=C(C1=O)C1=CC=C(C)C=C1)C1=CC=C(C=C1)S(C)(=O)=O

InChI Identifier

InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3

InChI Key

AXMZZGKKZDJGAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Benzenesulfonyl group
Toluene
Monocyclic benzene moiety
Benzenoid
Pyrroline
Sulfone
Sulfonyl
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
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)

Source

Exogenous

Exogenous (HMDB: HMDB0253438)

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	3.42	ALOGPS
logP	3.21	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.51	ChemAxon
pKa (Strongest Basic)	-0.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	54.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.24 m³·mol⁻¹	ChemAxon
Polarizability	41.29 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.782	30932474
DeepCCS	[M-H]-	189.424	30932474
DeepCCS	[M-2H]-	223.349	30932474
DeepCCS	[M+Na]+	198.577	30932474
AllCCS	[M+H]+	188.0	32859911
AllCCS	[M+H-H2O]+	185.0	32859911
AllCCS	[M+NH4]+	190.8	32859911
AllCCS	[M+Na]+	191.6	32859911
AllCCS	[M-H]-	191.4	32859911
AllCCS	[M+Na-2H]-	191.7	32859911
AllCCS	[M+HCOO]-	192.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Imrecoxib	CCCN1CC(=C(C1=O)C1=CC=C(C)C=C1)C1=CC=C(C=C1)S(C)(=O)=O	5027.0	Standard polar	33892256
Imrecoxib	CCCN1CC(=C(C1=O)C1=CC=C(C)C=C1)C1=CC=C(C=C1)S(C)(=O)=O	3107.4	Standard non polar	33892256
Imrecoxib	CCCN1CC(=C(C1=O)C1=CC=C(C)C=C1)C1=CC=C(C=C1)S(C)(=O)=O	3376.7	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 - Imrecoxib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2196000000-7404654fab8c9c5483e4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imrecoxib 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 - Imrecoxib 10V, Negative-QTOF	splash10-014i-1009000000-7c0c429e65a2ed466e82	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imrecoxib 20V, Negative-QTOF	splash10-00or-5029000000-8ee50753e77482f59b51	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imrecoxib 40V, Negative-QTOF	splash10-004i-9020000000-8279a75b849afe8bbb53	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imrecoxib 10V, Negative-QTOF	splash10-014i-0009000000-e3a92a3a12969f65c8f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imrecoxib 20V, Negative-QTOF	splash10-014i-0009000000-dfd045e527eb6b599ec9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imrecoxib 40V, Negative-QTOF	splash10-004i-9113000000-2dc4133a150242186db5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imrecoxib 10V, Positive-QTOF	splash10-00di-1009000000-577bef26add445a4487c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imrecoxib 20V, Positive-QTOF	splash10-0006-6279000000-6fbefa2494fda56c4736	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imrecoxib 40V, Positive-QTOF	splash10-0006-9210000000-e4f996c8eaa438157079	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imrecoxib 10V, Positive-QTOF	splash10-00di-0009000000-eb7d0f023d62d7835fed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imrecoxib 20V, Positive-QTOF	splash10-00b9-0029000000-b67d70f24e1be1c706e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imrecoxib 40V, Positive-QTOF	splash10-053e-2192000000-85c97a083c7db2a1c6fd	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12354

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

11682175

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 Imrecoxib (HMDB0253438)

MOL for HMDB0253438 (Imrecoxib)

3D MOL for HMDB0253438 (Imrecoxib)

3D SDF for HMDB0253438 (Imrecoxib)

3D-SDF for HMDB0253438 (Imrecoxib)

PDB for HMDB0253438 (Imrecoxib)

3D PDB for HMDB0253438 (Imrecoxib)

SMILES for HMDB0253438 (Imrecoxib)

INCHI for HMDB0253438 (Imrecoxib)

Structure for HMDB0253438 (Imrecoxib)

3D Structure for HMDB0253438 (Imrecoxib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra