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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:46 UTC

HMDB ID

HMDB0014887

Secondary Accession Numbers

HMDB14887

Metabolite Identification

Common Name

Etodolac

Description

Etodolac is only found in individuals that have used or taken this drug. It is a non-steroidal anti-inflammatory drug (NSAID) with anti-inflammatory, analgesic and antipyretic properties. Its therapeutic effects are due to its ability to inhibit prostaglandin synthesis. It is indicated for relief of signs and symptoms of rheumatoid arthritis and osteoarthritis. Similar to other NSAIDs, the anti-inflammatory effects of etodolac result from inhibition of the enzyme cycooxygenase (COX). This decreases the synthesis of peripheral prostaglandins involved in mediating inflammation. Etodolac binds to the upper portion of the COX enzyme active site and prevents its substrate, arachidonic acid, from entering the active site. Etodolac was previously thought to be a non-selective COX inhibitor, but it is now known to be 5 â€“ 50 times more selective for COX-2 than COX-1. Antipyresis may occur by central action on the hypothalamus, resulting in peripheral dilation, increased cutaneous blood flow, and subsequent heat loss.

Structure

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

HMDB0243727
     RDKit          3D
(S)-Etodolac
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.1448    2.2373    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    1.5911   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    0.1684   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.8507   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -2.1851   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -2.5305   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -1.5114   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -1.5471   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -0.2357   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    0.5476   -0.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -0.2067   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890   -0.0015   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -0.3217    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    0.4603    1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    1.2774   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    2.5438   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    3.2782   -1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    3.0956    0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -0.9893   -1.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -2.2717   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -2.7250   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    2.9217    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    1.4973    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    2.8775    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    2.1720   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    1.6891   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -0.6727   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707   -2.9868   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -3.5354   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    1.5845   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076   -0.1080    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -1.3942    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    0.9481    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.2630    2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    1.1372    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    1.2523   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    1.2304   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    4.0119    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028   -2.8841   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -2.6014   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -3.5059   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -3.1939    0.4530 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 11  3  1  0
 11  7  2  0
 21  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
 10 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
M  END

749
  Mrv0541 02231214582D          

 21 23  0  0  1  0            999 V2000
    6.2901   -0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7108    1.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -0.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    0.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1043    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014887

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)

> <INCHI_KEY>
NNYBQONXHNTVIJ-UHFFFAOYSA-N

> <FORMULA>
C17H21NO3

> <MOLECULAR_WEIGHT>
287.3535

> <EXACT_MASS>
287.152143543

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.936180104020536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1,8-diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.4435264076666674

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.178245118005723

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.726933177298843

> <JCHEM_PKA_STRONGEST_BASIC>
-4.212879001088114

> <JCHEM_POLAR_SURFACE_AREA>
62.32

> <JCHEM_REFRACTIVITY>
81.15730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etodolac

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243727
     RDKit          3D
(S)-Etodolac
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.1448    2.2373    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    1.5911   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    0.1684   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.8507   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -2.1851   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -2.5305   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -1.5114   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -1.5471   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -0.2357   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    0.5476   -0.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -0.2067   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890   -0.0015   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -0.3217    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    0.4603    1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    1.2774   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    2.5438   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    3.2782   -1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    3.0956    0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -0.9893   -1.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -2.2717   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -2.7250   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    2.9217    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    1.4973    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    2.8775    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    2.1720   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    1.6891   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -0.6727   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707   -2.9868   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -3.5354   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    1.5845   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076   -0.1080    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -1.3942    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    0.9481    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.2630    2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    1.1372    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    1.2523   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    1.2304   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    4.0119    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028   -2.8841   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -2.6014   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -3.5059   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -3.1939    0.4530 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 11  3  1  0
 11  7  2  0
 21  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
 10 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 749                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      11.741  -0.941   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      14.394   1.870   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      13.599  -0.675   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.850   0.790   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.659   0.242   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.096  -0.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.620  -1.580   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.675  -2.788   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.321   1.745   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.791   1.286   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.080  -1.580   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.246  -2.467   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.604  -0.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.041   0.242   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.454   2.788   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.025  -2.788   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.261   0.827   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.582   1.712   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.958  -0.941   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.454  -2.467   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.079   2.050   0.000  0.00  0.00           C+0
CONECT    1    5   12                                                       
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4    6   13                                                       
CONECT    5    1    6    9   10                                             
CONECT    6    4    5    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7   12                                                       
CONECT    9    5   15                                                       
CONECT   10    5   17                                                       
CONECT   11    7   13   16                                                  
CONECT   12    1    8                                                       
CONECT   13    4   11   14                                                  
CONECT   14   13   18   19                                                  
CONECT   15    9                                                            
CONECT   16   11   20                                                       
CONECT   17    2    3   10                                                  
CONECT   18   14   21                                                       
CONECT   19   14   20                                                       
CONECT   20   16   19                                                       
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0243727
HETATM    1  C1  UNL     1       3.145   2.237   1.229  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.426   1.591  -0.103  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.004   0.168  -0.160  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.926  -0.851  -0.101  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.529  -2.185  -0.161  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.203  -2.531  -0.281  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.245  -1.511  -0.342  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.126  -1.547  -0.456  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.547  -0.236  -0.465  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.561   0.548  -0.357  1.00  0.00           N  
HETATM   11  C10 UNL     1       1.681  -0.207  -0.279  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.989  -0.001  -0.568  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.712  -0.322   0.723  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.282   0.460   1.917  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.440   1.277  -1.182  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.068   2.544  -0.635  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.210   3.278  -1.244  1.00  0.00           O  
HETATM   18  O2  UNL     1      -2.551   3.096   0.534  1.00  0.00           O  
HETATM   19  O3  UNL     1      -2.449  -0.989  -1.480  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.408  -2.272  -1.061  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.062  -2.725  -0.552  1.00  0.00           C  
HETATM   22  H1  UNL     1       3.990   2.922   1.456  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.114   1.497   2.052  1.00  0.00           H  
HETATM   24  H3  UNL     1       2.224   2.878   1.200  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.869   2.172  -0.878  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.511   1.689  -0.332  1.00  0.00           H  
HETATM   27  H6  UNL     1       4.985  -0.673  -0.007  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.271  -2.987  -0.113  1.00  0.00           H  
HETATM   29  H8  UNL     1       1.842  -3.535  -0.331  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.586   1.584  -0.327  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.808  -0.108   0.547  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.577  -1.394   0.970  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.301   0.948   1.802  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.143  -0.263   2.787  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.085   1.137   2.305  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.229   1.252  -2.303  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.576   1.230  -1.165  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.973   4.012   0.544  1.00  0.00           H  
HETATM   39  H18 UNL     1      -2.603  -2.884  -2.005  1.00  0.00           H  
HETATM   40  H19 UNL     1      -3.256  -2.601  -0.422  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.622  -3.506  -1.209  1.00  0.00           H  
HETATM   42  H21 UNL     1      -1.096  -3.194   0.453  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4    4   11
CONECT    4    5   27
CONECT    5    6    6   28
CONECT    6    7   29
CONECT    7    8   11   11
CONECT    8    9    9   21
CONECT    9   10   12
CONECT   10   11   30
CONECT   12   13   15   19
CONECT   13   14   31   32
CONECT   14   33   34   35
CONECT   15   16   36   37
CONECT   16   17   17   18
CONECT   18   38
CONECT   19   20
CONECT   20   21   39   40
CONECT   21   41   42
END

HMDB0243727
     RDKit          3D
(S)-Etodolac
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.1448    2.2373    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    1.5911   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    0.1684   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.8507   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -2.1851   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -2.5305   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -1.5114   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -1.5471   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -0.2357   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    0.5476   -0.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -0.2067   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890   -0.0015   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -0.3217    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    0.4603    1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    1.2774   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    2.5438   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    3.2782   -1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    3.0956    0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -0.9893   -1.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -2.2717   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -2.7250   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    2.9217    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    1.4973    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    2.8775    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    2.1720   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    1.6891   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -0.6727   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707   -2.9868   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -3.5354   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    1.5845   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076   -0.1080    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -1.3942    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    0.9481    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.2630    2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    1.1372    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    1.2523   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    1.2304   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    4.0119    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028   -2.8841   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -2.6014   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -3.5059   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -3.1939    0.4530 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 11  3  1  0
 11  7  2  0
 21  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
 10 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-1,8-Diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid	ChEBI
(1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid	ChEBI
1,3,4,9-Tetrahydro-1,8-diethylpyrano(3,4-b)indole-1-acetic acid	ChEBI
1,8-Diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid	ChEBI
1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-ylacetic acid	ChEBI
Etodolaco	ChEBI
Etodolacum	ChEBI
ETODOLIC ACID	ChEBI
Lodine	Kegg
(+-)-1,8-Diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetate	Generator
(1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetate	Generator
1,3,4,9-Tetrahydro-1,8-diethylpyrano(3,4-b)indole-1-acetate	Generator
1,8-Diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetate	Generator
1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-ylacetate	Generator
ETODOLate	Generator
Etodolac, (-)-isomer	MeSH, HMDB
Etodolac, monosodium salt	MeSH, HMDB
Etodolac, (+-)-isomer	MeSH, HMDB
Etodolac, monosodium salt, (S)-isomer	MeSH, HMDB
Etodolac, monosodium salt, (+-) isomer	MeSH, HMDB
Ultradol	MeSH, HMDB
Acid, etodolic	MeSH, HMDB
Etodolac, (S)-isomer	MeSH, HMDB
Ramodar	MeSH, HMDB

Chemical Formula

C₁₇H₂₁NO₃

Average Molecular Weight

287.3535

Monoisotopic Molecular Weight

287.152143543

IUPAC Name

2-{1,8-diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid

Traditional Name

etodolac

CAS Registry Number

41340-25-4

SMILES

CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1

InChI Identifier

InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)

InChI Key

NNYBQONXHNTVIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
3-alkylindole
Indole
Benzenoid
Pyrrole
Heteroaromatic compound
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:4909 )
organic heterotricyclic compound (CHEBI:4909 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 - 148 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.039 g/L	Not Available
LogP	2.5	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	164.408	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001013

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	3.39	ALOGPS
logP	3.44	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.73	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.16 m³·mol⁻¹	ChemAxon
Polarizability	31.94 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
DarkChem	[M+H]+	167.847	31661259
DarkChem	[M-H]-	167.775	31661259
DeepCCS	[M+H]+	170.771	30932474
DeepCCS	[M-H]-	168.413	30932474
DeepCCS	[M-2H]-	201.299	30932474
DeepCCS	[M+Na]+	176.864	30932474
AllCCS	[M+H]+	168.5	32859911
AllCCS	[M+H-H2O]+	165.0	32859911
AllCCS	[M+NH4]+	171.7	32859911
AllCCS	[M+Na]+	172.7	32859911
AllCCS	[M-H]-	175.1	32859911
AllCCS	[M+Na-2H]-	175.0	32859911
AllCCS	[M+HCOO]-	175.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Etodolac	CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1	3691.6	Standard polar	33892256
Etodolac	CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1	2323.4	Standard non polar	33892256
Etodolac	CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1	2499.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Etodolac,1TMS,isomer #1	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)O[Si](C)(C)C	2508.6	Semi standard non polar	33892256
Etodolac,1TMS,isomer #2	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)O	2594.3	Semi standard non polar	33892256
Etodolac,2TMS,isomer #1	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)O[Si](C)(C)C	2567.5	Semi standard non polar	33892256
Etodolac,2TMS,isomer #1	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)O[Si](C)(C)C	2439.0	Standard non polar	33892256
Etodolac,2TMS,isomer #1	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)O[Si](C)(C)C	2757.9	Standard polar	33892256
Etodolac,1TBDMS,isomer #1	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)O[Si](C)(C)C(C)(C)C	2749.1	Semi standard non polar	33892256
Etodolac,1TBDMS,isomer #2	CCC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=C2CCOC1(CC)CC(=O)O	2778.7	Semi standard non polar	33892256
Etodolac,2TBDMS,isomer #1	CCC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=C2CCOC1(CC)CC(=O)O[Si](C)(C)C(C)(C)C	2947.4	Semi standard non polar	33892256
Etodolac,2TBDMS,isomer #1	CCC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=C2CCOC1(CC)CC(=O)O[Si](C)(C)C(C)(C)C	2883.8	Standard non polar	33892256
Etodolac,2TBDMS,isomer #1	CCC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=C2CCOC1(CC)CC(=O)O[Si](C)(C)C(C)(C)C	2949.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Etodolac GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-5690000000-7138dacb1eaaf2cdf09b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etodolac GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9178000000-933928ecb8877343883c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etodolac GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etodolac GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etodolac GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etodolac GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etodolac GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-qTof , Positive-QTOF	splash10-0002-3962000000-2dfafa7266e72ac813b0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QFT , negative-QTOF	splash10-000l-0090000000-cb5392bab35da402835e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QFT , negative-QTOF	splash10-0006-0090000000-66382e8a032519cc0610	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QFT , negative-QTOF	splash10-03di-0090000000-1ab9e4ff7d60e90eca2c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QFT , negative-QTOF	splash10-03di-0290000000-308131d28773ab2c9701	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QFT , negative-QTOF	splash10-03dj-0890000000-ba74bd4789a5df9d1095	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QFT , negative-QTOF	splash10-01pk-0920000000-3003d9d94ce99518b55e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QQ , negative-QTOF	splash10-000i-0090000000-1644ab62d0cb24cc769e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QQ , negative-QTOF	splash10-000f-0090000000-0d0a55600dd433d684b1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QQ , negative-QTOF	splash10-01ox-0090000000-17b2c48a871d73f3071a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QQ , negative-QTOF	splash10-03di-0290000000-fe771b5ef7a99c3f79dd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QQ , negative-QTOF	splash10-03dj-0980000000-50aec638935d673b713e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QFT , positive-QTOF	splash10-00di-0910000000-ca92c4a042f65a5a6c9e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QFT , positive-QTOF	splash10-00di-0920000000-22f891e69de842afb76f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QFT , positive-QTOF	splash10-00di-0910000000-3903a65f3f64f26aa9b7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QFT , positive-QTOF	splash10-006x-0900000000-5bb09419198c9ca084c0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QFT , positive-QTOF	splash10-0006-0900000000-61c0ea8a828fd0570b07	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QFT , positive-QTOF	splash10-0006-0900000000-4bec68aee4ff03d6d386	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etodolac LC-ESI-QQ , positive-QTOF	splash10-00dr-0890000000-e286df97fed2602fd759	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac 10V, Positive-QTOF	splash10-0079-0090000000-39c676afa45ed8a7e018	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac 20V, Positive-QTOF	splash10-009f-0490000000-51e44ee3189b0f50c173	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac 40V, Positive-QTOF	splash10-0006-1900000000-6dd7415f505d8fdf0796	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac 10V, Negative-QTOF	splash10-000f-0090000000-8e401f59407e86d7026a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac 20V, Negative-QTOF	splash10-01tl-0090000000-76de8abd58830a4798de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac 40V, Negative-QTOF	splash10-0r03-0950000000-379fd5765e047bf96bfb	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Etodolac 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 DB00749	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00749	21059682	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

3192

KEGG Compound ID

C06991

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Etodolac

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

4909

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

Not Available

Showing metabocard for Etodolac (HMDB0014887)

MOL for HMDB0014887 (Etodolac)

3D MOL for HMDB0014887 (Etodolac)

3D SDF for HMDB0014887 (Etodolac)

3D-SDF for HMDB0014887 (Etodolac)

PDB for HMDB0014887 (Etodolac)

3D PDB for HMDB0014887 (Etodolac)

SMILES for HMDB0014887 (Etodolac)

INCHI for HMDB0014887 (Etodolac)

Structure for HMDB0014887 (Etodolac)

3D Structure for HMDB0014887 (Etodolac)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra