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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:38 UTC

HMDB ID

HMDB0014473

Secondary Accession Numbers

HMDB14473

Metabolite Identification

Common Name

Indomethacin

Description

Indomethacin, also known as aconip or indocin, belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group. In humans, indomethacin is involved in the indomethacin action pathway. Indomethacin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Indomethacin.

Structure

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

HMDB0014473
     RDKit          3D
Indomethacin
 41 43  0  0  0  0  0  0  0  0999 V2000
   -2.9750   -3.9939   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320   -2.6170   -0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -1.7227   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -2.1802   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -1.2796   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    0.0843   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.5041   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.3648   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    1.8939   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    2.7787   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    2.7153    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    1.9794    1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219    3.4342    0.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    2.2803   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    3.6800    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.1512   -0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    1.1776    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    2.3110    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -0.0159    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -0.5174   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -1.6274   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -2.2989    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -3.7166    0.1652 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -1.8206    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -0.7096    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -4.1824   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -4.4228    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -4.4392   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -3.2234   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -1.6512   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    0.0351   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    2.4143   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    3.7984   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    3.0321    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    3.9410   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    4.4080   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    3.7944    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    0.0435   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -1.9809   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -2.3509    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -0.3415    2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  8  3  1  0
 25 19  1  0
 16  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 20 38  1  0
 21 39  1  0
 24 40  1  0
 25 41  1  0
M  END

328
  Mrv1652305271900162D          

 25 27  0  0  0  0            999 V2000
    8.7741    2.4559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503   -2.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   -1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014473

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

> <INCHI_KEY>
CGIGDMFJXJATDK-UHFFFAOYSA-N

> <FORMULA>
C19H16ClNO4

> <MOLECULAR_WEIGHT>
357.788

> <EXACT_MASS>
357.076785712

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6407178471318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.529674379666666

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.802743823450038

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2657713907246055

> <JCHEM_POLAR_SURFACE_AREA>
68.53

> <JCHEM_REFRACTIVITY>
94.8106

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indomethacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014473
     RDKit          3D
Indomethacin
 41 43  0  0  0  0  0  0  0  0999 V2000
   -2.9750   -3.9939   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320   -2.6170   -0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -1.7227   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -2.1802   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -1.2796   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    0.0843   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.5041   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.3648   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    1.8939   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    2.7787   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    2.7153    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    1.9794    1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219    3.4342    0.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    2.2803   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    3.6800    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.1512   -0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    1.1776    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    2.3110    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -0.0159    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -0.5174   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -1.6274   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -2.2989    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -3.7166    0.1652 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -1.8206    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -0.7096    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -4.1824   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -4.4228    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -4.4392   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -3.2234   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -1.6512   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    0.0351   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    2.4143   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    3.7984   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    3.0321    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    3.9410   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    4.4080   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    3.7944    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    0.0435   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -1.9809   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -2.3509    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -0.3415    2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  8  3  1  0
 25 19  1  0
 16  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 20 38  1  0
 21 39  1  0
 24 40  1  0
 25 41  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 328                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1 Cl   UNK     0      16.378   4.584   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       4.414  -0.929   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       9.322   4.460   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.801  -4.702   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.815  -2.921   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       9.872   1.850   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.872  -0.629   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415  -0.159   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415   1.381   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.771   0.611   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.350  -2.092   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.081  -0.929   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081   2.151   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.311   0.611   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.350   3.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.748  -0.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.748   1.381   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.857   3.632   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.322  -3.238   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.336   5.095   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.886   2.485   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.843   5.413   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.393   2.803   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.871   4.267   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080  -0.159   0.000  0.00  0.00           C+0
CONECT    1   24                                                            
CONECT    2   16   25                                                       
CONECT    3   15                                                            
CONECT    4   19                                                            
CONECT    5   19                                                            
CONECT    6    9   10   15                                                  
CONECT    7    8   10   11                                                  
CONECT    8    7    9   12                                                  
CONECT    9    6    8   13                                                  
CONECT   10    6    7   14                                                  
CONECT   11    7   19                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10                                                            
CONECT   15    3    6   18                                                  
CONECT   16    2   12   17                                                  
CONECT   17   13   16                                                       
CONECT   18   15   20   21                                                  
CONECT   19    4    5   11                                                  
CONECT   20   18   22                                                       
CONECT   21   18   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   24                                                       
CONECT   24    1   22   23                                                  
CONECT   25    2                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0014473
HETATM    1  C1  UNL     1      -2.975  -3.994  -1.024  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.232  -2.617  -0.989  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.210  -1.723  -0.741  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.944  -2.180  -0.527  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.088  -1.280  -0.279  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.090   0.084  -0.233  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.398   0.504  -0.456  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.433  -0.365  -0.703  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.334   1.894  -0.354  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.530   2.779  -0.523  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.353   2.715   0.687  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.002   1.979   1.644  1.00  0.00           O  
HETATM   13  O3  UNL     1      -4.522   3.434   0.845  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.053   2.280  -0.085  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.404   3.680   0.092  1.00  0.00           C  
HETATM   16  N1  UNL     1       0.700   1.151  -0.015  1.00  0.00           N  
HETATM   17  C13 UNL     1       2.080   1.178   0.260  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.620   2.311   0.512  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.915  -0.016   0.270  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.444  -0.517  -0.936  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.256  -1.627  -0.977  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.586  -2.299   0.184  1.00  0.00           C  
HETATM   23 CL1  UNL     1       5.618  -3.717   0.165  1.00  0.00          CL  
HETATM   24  C18 UNL     1       4.077  -1.821   1.370  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.263  -0.710   1.414  1.00  0.00           C  
HETATM   26  H1  UNL     1      -2.058  -4.182  -1.580  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.016  -4.423   0.001  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.820  -4.439  -1.638  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.677  -3.223  -0.533  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.082  -1.651  -0.101  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.403   0.035  -0.863  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.134   2.414  -1.400  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.203   3.798  -0.752  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.425   3.032   1.070  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.206   3.941  -0.630  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.395   4.408  -0.037  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.858   3.794   1.109  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.158   0.043  -1.818  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.647  -1.981  -1.945  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.339  -2.351   2.275  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.865  -0.341   2.373  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   16
CONECT    7    8    8    9
CONECT    8   31
CONECT    9   10   14   14
CONECT   10   11   32   33
CONECT   11   12   12   13
CONECT   13   34
CONECT   14   15   16
CONECT   15   35   36   37
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   25
CONECT   20   21   38
CONECT   21   22   22   39
CONECT   22   23   24
CONECT   24   25   25   40
CONECT   25   41
END

HMDB0014473
     RDKit          3D
Indomethacin
 41 43  0  0  0  0  0  0  0  0999 V2000
   -2.9750   -3.9939   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320   -2.6170   -0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -1.7227   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -2.1802   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -1.2796   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    0.0843   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.5041   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.3648   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    1.8939   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    2.7787   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    2.7153    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    1.9794    1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219    3.4342    0.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    2.2803   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    3.6800    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.1512   -0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    1.1776    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    2.3110    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -0.0159    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -0.5174   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -1.6274   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -2.2989    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -3.7166    0.1652 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -1.8206    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -0.7096    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -4.1824   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -4.4228    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -4.4392   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -3.2234   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -1.6512   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    0.0351   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    2.4143   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    3.7984   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    3.0321    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    3.9410   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    4.4080   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    3.7944    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    0.0435   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -1.9809   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -2.3509    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -0.3415    2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  8  3  1  0
 25 19  1  0
 16  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 20 38  1  0
 21 39  1  0
 24 40  1  0
 25 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid	ChEBI
Aconip	ChEBI
Indocin	ChEBI
Indometacina	ChEBI
Indometacine	ChEBI
Indometacinum	ChEBI
{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid	ChEBI
Indometacin	Kegg
1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetate	Generator
{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetate	Generator
IMN	HMDB
Indometacyna	HMDB
Indomethacine	HMDB
Indomethacinum	HMDB
Indomethancin	HMDB
Indomethazine	HMDB
Indomethine	HMDB
Indometicina	HMDB
Hydrochloride, indomethacin	HMDB
Metindol	HMDB
Osmosin	HMDB
Amuno	HMDB
Indomet 140	HMDB
Indomethacin hydrochloride	HMDB
Indocid	HMDB

Chemical Formula

C₁₉H₁₆ClNO₄

Average Molecular Weight

357.788

Monoisotopic Molecular Weight

357.076785712

IUPAC Name

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid

Traditional Name

indomethacin

CAS Registry Number

53-86-1

SMILES

COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O

InChI Identifier

InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

InChI Key

CGIGDMFJXJATDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Benzoylindoles

Direct Parent

Benzoylindoles

Alternative Parents

Substituents

Benzoylindole
Indole-3-acetic acid derivative
Indolecarboxylic acid derivative
Indolyl carboxylic acid derivative
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
3-alkylindole
Indole
Benzoic acid or derivatives
Anisole
Benzoyl
Chlorobenzene
Alkyl aryl ether
Halobenzene
Benzenoid
Substituted pyrrole
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Heteroaromatic compound
Pyrrole
Carboxylic acid derivative
Carboxylic acid
Ether
Azacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:49662 )
monochlorobenzenes (CHEBI:49662 )
N-acylindole (CHEBI:49662 )
indole-3-acetic acids (CHEBI:49662 )
a small molecule (CPD-10545 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0014473)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Indomethacin Action Pathway (PathBank: SMP0000104)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	158 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0024 g/L	Not Available
LogP	3.4	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Baker	183.548	30932474
[M+H]+	CBM	179.5	30932474
[M+H]+	Not Available	181.3	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000997

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	4.25	ALOGPS
logP	3.53	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.81 m³·mol⁻¹	ChemAxon
Polarizability	36.64 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]+	183.569	30932474
DeepCCS	[M-H]-	181.186	30932474
DeepCCS	[M-2H]-	215.503	30932474
DeepCCS	[M+Na]+	191.21	30932474
AllCCS	[M+H]+	181.4	32859911
AllCCS	[M+H-H2O]+	178.4	32859911
AllCCS	[M+NH4]+	184.2	32859911
AllCCS	[M+Na]+	185.0	32859911
AllCCS	[M-H]-	181.7	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indomethacin	COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O	4628.2	Standard polar	33892256
Indomethacin	COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O	2713.2	Standard non polar	33892256
Indomethacin	COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O	3067.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Indomethacin,1TMS,isomer #1	COC1=CC=C2C(=C1)C(CC(=O)O[Si](C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	2966.8	Semi standard non polar	33892256
Indomethacin,1TBDMS,isomer #1	COC1=CC=C2C(=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	3205.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Indomethacin EI-B (Non-derivatized)	splash10-002f-9100000000-2545b33ef519ca9557d7	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Indomethacin EI-B (Non-derivatized)	splash10-002f-9100000000-2545b33ef519ca9557d7	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0921000000-71472b2fb43c8acb2e55	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin GC-MS (1 TMS) - 70eV, Positive	splash10-000i-4911000000-35eb3bff6897ef637c32	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-1901000000-710010c41f0ded9b0f17	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-qTof , Positive-QTOF	splash10-000i-2902000000-8effecdaf737eb86e781	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-qTof , Positive-QTOF	splash10-000i-0901000000-aa0cdbd9e10c432d837c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-qTof , Positive-QTOF	splash10-014u-2900000000-3bf048feb0cc9b0867e8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-ITFT , negative-QTOF	splash10-03di-0009000000-5a4abda1542473813a5d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-ITFT , negative-QTOF	splash10-03di-0019000000-b80206e17a22fdf15299	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-ITFT , negative-QTOF	splash10-0002-0093000000-4e04725a4a7ea8db1880	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-ITFT , negative-QTOF	splash10-0bt9-0906000000-44825d096b6f8c6091ab	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-ITFT , negative-QTOF	splash10-053r-0890000000-e9f8e33084842b2a91e0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0900000000-5aee2869a858e70aa8cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0900000000-5aee2869a858e70aa8cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-ITFT , negative-QTOF	splash10-03di-0019000000-b9916635c4db449698ab	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-ITFT , negative-QTOF	splash10-0002-0092000000-270cd44f32c881ded6aa	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-ITFT , negative-QTOF	splash10-0a4j-0973000000-6e9ac766080e35c8b297	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-ITFT , negative-QTOF	splash10-053r-0790000000-b0e6139fc1746c17ddb7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0900000000-1df95eb7ff5058a870cc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-ITFT , negative-QTOF	splash10-03di-0009000000-6a65e96ca253d6a3dda0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-QFT , negative-QTOF	splash10-08gi-0195000000-7ea82149ddaa783e01df	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-ITFT , positive-QTOF	splash10-00di-0900000000-1208c0d5e605b8b69605	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indomethacin LC-ESI-ITFT , positive-QTOF	splash10-0a4r-0709000000-1814b324e15b59fa31a5	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin 10V, Positive-QTOF	splash10-0a4l-0009000000-2429b2c6a858186ce401	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin 20V, Positive-QTOF	splash10-03di-0009000000-93f3bd184f0f8af5030a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin 40V, Positive-QTOF	splash10-03e9-2696000000-adec10da91c34dd6a1f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin 10V, Negative-QTOF	splash10-0a4i-0009000000-c5d3ca4cfffc61e97844	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin 20V, Negative-QTOF	splash10-0bt9-0039000000-108283a6771c753d8ab8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin 40V, Negative-QTOF	splash10-03dm-0394000000-eb1ba613d190aeacba7f	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Indomethacin Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00328	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00328	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00328

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Indometacin

METLIN ID

Not Available

PubChem Compound

3715

PDB ID

IMN

ChEBI ID

49662

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

Ragheb M: The clinical significance of lithium-nonsteroidal anti-inflammatory drug interactions. J Clin Psychopharmacol. 1990 Oct;10(5):350-4. [PubMed:2258452 ]
Lum GM, Aisenbrey GA, Dunn MJ, Berl T, Schrier RW, McDonald KM: In vivo effect of indomethacin to potentiate the renal medullary cyclic AMP response to vasopressin. J Clin Invest. 1977 Jan;59(1):8-13. [PubMed:187624 ]
Akbarpour F, Afrasiabi A, Vaziri ND: Severe hyperkalemia caused by indomethacin and potassium supplementation. South Med J. 1985 Jun;78(6):756-7. [PubMed:4002013 ]
HART FD, BOARDMAN PL: INDOMETHACIN: A NEW NON-STEROID ANTI-INFLAMMATORY AGENT. Br Med J. 1963 Oct 19;2(5363):965-70. [PubMed:14056924 ]
Phelan KM, Mosholder AD, Lu S: Lithium interaction with the cyclooxygenase 2 inhibitors rofecoxib and celecoxib and other nonsteroidal anti-inflammatory drugs. J Clin Psychiatry. 2003 Nov;64(11):1328-34. [PubMed:14658947 ]

Showing metabocard for Indomethacin (HMDB0014473)

MOL for HMDB0014473 (Indomethacin)

3D MOL for HMDB0014473 (Indomethacin)

3D SDF for HMDB0014473 (Indomethacin)

3D-SDF for HMDB0014473 (Indomethacin)

PDB for HMDB0014473 (Indomethacin)

3D PDB for HMDB0014473 (Indomethacin)

SMILES for HMDB0014473 (Indomethacin)

INCHI for HMDB0014473 (Indomethacin)

Structure for HMDB0014473 (Indomethacin)

3D Structure for HMDB0014473 (Indomethacin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra