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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:07:05 UTC

Update Date

2021-09-14 14:57:51 UTC

HMDB ID

HMDB0060916

Secondary Accession Numbers

HMDB60916

Metabolite Identification

Common Name

Etodolac acyl glucuronide

Description

Etodolac acyl glucuronide is a metabolite of etodolac. Etodolac: Etodolac belongs to a class of drugs called nonsteroidal anti-inflammatory drugs. Other members of this class include aspirin, ibuprofen (Motrin, Advil, Nuprin, etc. ), naproxen (Aleve, Naprosyn), indomethacin (Indocin), nabumetone (Relafen) and numerous others. These drugs are used for the management of mild to moderate pain, fever, and inflammation. (Wikipedia)

Structure

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


  Mrv0541 09071314012D          

 33 36  0  0  0  0            999 V2000
   -3.1031   -2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -2.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -4.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -3.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -4.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -2.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -2.8958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2208   -3.7203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4635   -2.5086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5212   -4.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1007   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -2.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -2.7323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -3.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915   -2.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -4.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -1.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -5.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -5.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -3.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354   -2.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -3.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 19 21  1  1  0  0  0
 22 18  1  0  0  0  0
 23  4  1  0  0  0  0
 23 10  1  0  0  0  0
 23 20  1  0  0  0  0
 24 15  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  2  0  0  0  0
 16 26  1  1  0  0  0
 17 27  1  6  0  0  0
 18 28  1  6  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31  9  1  0  0  0  0
 31 23  1  0  0  0  0
 32 14  1  0  0  0  0
 22 32  1  0  0  0  0
 33 19  1  0  0  0  0
 33 22  1  0  0  0  0
M  END

HMDB0060916
     RDKit          3D
Etodolac acyl glucuronide
 62 65  0  0  0  0  0  0  0  0999 V2000
   -5.8454   -1.8275   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569   -2.1475   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640   -0.8690    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -0.3072    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934    0.8739    1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.5272    1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971    0.9885    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    1.4039    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    0.4719    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -0.4747   -0.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -0.1987    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    0.7072   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -0.0477   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    0.1410   -2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.2761    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    0.4388    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    1.5600    1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.5778    0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -0.3249    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -0.4804   -0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -0.2333   -1.0159 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2147   -1.3522   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546   -1.2598   -1.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837   -2.5094   -2.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    0.2476    0.2414 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9563    1.6387    0.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -0.5104    1.4779 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7789   -1.3333    1.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -1.2618    1.2275 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8189   -1.6097    2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    2.0582   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    2.9267    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    2.6205    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -0.9537   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340   -1.5640   -2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -2.6789   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6981   -2.6127   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   -2.8081   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5719   -0.7921    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3216    1.3360    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132    2.4520    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -1.3062   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -1.1516   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    0.2283   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -0.4635   -2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.2857   -3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    1.1967   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    0.6927    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -0.8383    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    0.7276    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    0.6170   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.7168   -3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    0.1050    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    2.0466   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277    0.2561    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   -0.8464    2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338   -2.1857    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -2.0779    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    3.2499    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    3.8978    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    2.4333    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    3.4873    1.4903 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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 11  3  1  0
 29 19  1  0
 11  7  2  0
 33  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 19 50  1  0
 21 51  1  6
 24 52  1  0
 25 53  1  6
 26 54  1  0
 27 55  1  1
 28 56  1  0
 29 57  1  6
 30 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
M  END


  Mrv0541 09071314012D          

 33 36  0  0  0  0            999 V2000
   -3.1031   -2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -2.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -4.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -3.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -4.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -2.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -2.8958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2208   -3.7203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4635   -2.5086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5212   -4.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1007   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -2.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -2.7323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -3.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915   -2.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -4.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -1.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -5.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -5.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -3.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354   -2.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -3.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 19 21  1  1  0  0  0
 22 18  1  0  0  0  0
 23  4  1  0  0  0  0
 23 10  1  0  0  0  0
 23 20  1  0  0  0  0
 24 15  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  2  0  0  0  0
 16 26  1  1  0  0  0
 17 27  1  6  0  0  0
 18 28  1  6  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31  9  1  0  0  0  0
 31 23  1  0  0  0  0
 32 14  1  0  0  0  0
 22 32  1  0  0  0  0
 33 19  1  0  0  0  0
 33 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060916

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C2NC3=C(CCOC3(CC)CC(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO9/c1-3-11-6-5-7-12-13-8-9-31-23(4-2,20(13)24-15(11)12)10-14(25)32-22-18(28)16(26)17(27)19(33-22)21(29)30/h5-7,16-19,22,24,26-28H,3-4,8-10H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,22?,23?/m0/s1

> <INCHI_KEY>
XJZNMEMKZBFUIZ-JSXGDUDQSA-N

> <FORMULA>
C23H29NO9

> <MOLECULAR_WEIGHT>
463.4777

> <EXACT_MASS>
463.184231531

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.22435487748878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[(2-{1,8-diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.4957328523333338

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212647141725911

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.110873353785047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868985995967725

> <JCHEM_POLAR_SURFACE_AREA>
158.53999999999996

> <JCHEM_REFRACTIVITY>
113.4559

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-[(2-{1,8-diethyl-3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060916
     RDKit          3D
Etodolac acyl glucuronide
 62 65  0  0  0  0  0  0  0  0999 V2000
   -5.8454   -1.8275   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569   -2.1475   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640   -0.8690    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -0.3072    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934    0.8739    1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.5272    1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971    0.9885    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    1.4039    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    0.4719    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -0.4747   -0.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -0.1987    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    0.7072   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -0.0477   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    0.1410   -2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.2761    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    0.4388    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    1.5600    1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.5778    0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -0.3249    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -0.4804   -0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -0.2333   -1.0159 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2147   -1.3522   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546   -1.2598   -1.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837   -2.5094   -2.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    0.2476    0.2414 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9563    1.6387    0.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -0.5104    1.4779 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7789   -1.3333    1.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -1.2618    1.2275 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8189   -1.6097    2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    2.0582   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    2.9267    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    2.6205    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -0.9537   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340   -1.5640   -2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -2.6789   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6981   -2.6127   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   -2.8081   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5719   -0.7921    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3216    1.3360    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132    2.4520    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -1.3062   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -1.1516   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    0.2283   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -0.4635   -2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.2857   -3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    1.1967   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    0.6927    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -0.8383    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    0.7276    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    0.6170   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.7168   -3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    0.1050    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    2.0466   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277    0.2561    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   -0.8464    2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338   -2.1857    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -2.0779    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    3.2499    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    3.8978    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    2.4333    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    3.4873    1.4903 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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 11  3  1  0
 29 19  1  0
 11  7  2  0
 33  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 19 50  1  0
 21 51  1  6
 24 52  1  0
 25 53  1  6
 26 54  1  0
 27 55  1  1
 28 56  1  0
 29 57  1  6
 30 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
M  END

HEADER    PROTEIN                                 07-SEP-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-13         0                                  
HETATM    1  C   UNK     0      -5.792  -3.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.066  -3.044   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.286  -4.221   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.118  -4.257   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.365  -8.294   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.841  -6.830   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.858  -8.614   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.743  -8.614   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.249  -8.294   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.000  -4.869   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.810  -5.685   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.828  -7.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.288  -7.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.360  -5.592   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.304  -6.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.692  -5.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.745  -6.945   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.332  -4.683   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.440  -7.761   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.188  -6.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.493  -9.300   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.026  -5.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.694  -5.685   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.058  -5.100   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       4.414  -7.131   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.997  -4.589   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.105  -7.667   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.278  -3.144   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.187 -10.116   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.853 -10.023   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.725  -6.830   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.666  -4.776   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.080  -7.038   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   11                                                       
CONECT    4    2   23                                                       
CONECT    5    6    7                                                       
CONECT    6    5   11                                                       
CONECT    7    5   12                                                       
CONECT    8    9   13                                                       
CONECT    9    8   31                                                       
CONECT   10   14   23                                                       
CONECT   11    3    6   15                                                  
CONECT   12    7   13   15                                                  
CONECT   13    8   12   20                                                  
CONECT   14   10   25   32                                                  
CONECT   15   11   12   24                                                  
CONECT   16   17   18   26                                                  
CONECT   17   16   19   27                                                  
CONECT   18   16   22   28                                                  
CONECT   19   17   21   33                                                  
CONECT   20   13   23   24                                                  
CONECT   21   19   29   30                                                  
CONECT   22   18   32   33                                                  
CONECT   23    4   10   20   31                                             
CONECT   24   15   20                                                       
CONECT   25   14                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   21                                                            
CONECT   30   21                                                            
CONECT   31    9   23                                                       
CONECT   32   14   22                                                       
CONECT   33   19   22                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0060916
HETATM    1  C1  UNL     1      -5.845  -1.828  -1.880  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.757  -2.147  -0.391  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.564  -0.869   0.343  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.621  -0.307   1.026  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.493   0.874   1.720  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.280   1.527   1.744  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.197   0.989   1.067  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.888   1.404   0.911  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.244   0.472   0.128  1.00  0.00           C  
HETATM   10  N1  UNL     1      -3.175  -0.475  -0.167  1.00  0.00           N  
HETATM   11  C10 UNL     1      -4.358  -0.199   0.379  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.840   0.707  -0.168  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.240  -0.048  -1.296  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.824   0.141  -2.642  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.039   0.276   1.053  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.407   0.439   0.896  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.910   1.560   1.152  1.00  0.00           O  
HETATM   18  O2  UNL     1       2.262  -0.578   0.479  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.618  -0.325   0.360  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.106  -0.480  -0.931  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.447  -0.233  -1.016  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.215  -1.352  -1.615  1.00  0.00           C  
HETATM   23  O4  UNL     1       7.455  -1.260  -1.752  1.00  0.00           O  
HETATM   24  O5  UNL     1       5.584  -2.509  -2.030  1.00  0.00           O  
HETATM   25  C19 UNL     1       6.102   0.248   0.241  1.00  0.00           C  
HETATM   26  O6  UNL     1       5.956   1.639   0.391  1.00  0.00           O  
HETATM   27  C20 UNL     1       5.754  -0.510   1.478  1.00  0.00           C  
HETATM   28  O7  UNL     1       6.779  -1.333   1.934  1.00  0.00           O  
HETATM   29  C21 UNL     1       4.471  -1.262   1.227  1.00  0.00           C  
HETATM   30  O8  UNL     1       3.819  -1.610   2.396  1.00  0.00           O  
HETATM   31  O9  UNL     1      -0.657   2.058  -0.365  1.00  0.00           O  
HETATM   32  C22 UNL     1      -0.996   2.927   0.608  1.00  0.00           C  
HETATM   33  C23 UNL     1      -2.193   2.621   1.444  1.00  0.00           C  
HETATM   34  H1  UNL     1      -6.496  -0.954  -2.067  1.00  0.00           H  
HETATM   35  H2  UNL     1      -4.834  -1.564  -2.274  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.243  -2.679  -2.459  1.00  0.00           H  
HETATM   37  H4  UNL     1      -6.698  -2.613  -0.096  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.875  -2.808  -0.273  1.00  0.00           H  
HETATM   39  H6  UNL     1      -7.572  -0.792   1.024  1.00  0.00           H  
HETATM   40  H7  UNL     1      -7.322   1.336   2.269  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.113   2.452   2.267  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.977  -1.306  -0.746  1.00  0.00           H  
HETATM   43  H10 UNL     1      -0.239  -1.152  -1.095  1.00  0.00           H  
HETATM   44  H11 UNL     1       0.835   0.228  -1.356  1.00  0.00           H  
HETATM   45  H12 UNL     1      -1.758  -0.464  -2.812  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.101  -0.286  -3.378  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.951   1.197  -2.949  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.398   0.693   1.987  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.222  -0.838   1.127  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.824   0.728   0.638  1.00  0.00           H  
HETATM   51  H18 UNL     1       5.558   0.617  -1.757  1.00  0.00           H  
HETATM   52  H19 UNL     1       5.635  -2.717  -3.038  1.00  0.00           H  
HETATM   53  H20 UNL     1       7.214   0.105   0.087  1.00  0.00           H  
HETATM   54  H21 UNL     1       5.835   2.047  -0.496  1.00  0.00           H  
HETATM   55  H22 UNL     1       5.528   0.256   2.277  1.00  0.00           H  
HETATM   56  H23 UNL     1       7.276  -0.846   2.627  1.00  0.00           H  
HETATM   57  H24 UNL     1       4.734  -2.186   0.683  1.00  0.00           H  
HETATM   58  H25 UNL     1       3.000  -2.078   2.160  1.00  0.00           H  
HETATM   59  H26 UNL     1      -0.192   3.250   1.305  1.00  0.00           H  
HETATM   60  H27 UNL     1      -1.251   3.898   0.067  1.00  0.00           H  
HETATM   61  H28 UNL     1      -1.950   2.433   2.512  1.00  0.00           H  
HETATM   62  H29 UNL     1      -2.919   3.487   1.490  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4    4   11
CONECT    4    5   39
CONECT    5    6    6   40
CONECT    6    7   41
CONECT    7    8   11   11
CONECT    8    9    9   33
CONECT    9   10   12
CONECT   10   11   42
CONECT   12   13   15   31
CONECT   13   14   43   44
CONECT   14   45   46   47
CONECT   15   16   48   49
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   29   50
CONECT   20   21
CONECT   21   22   25   51
CONECT   22   23   23   24
CONECT   24   52
CONECT   25   26   27   53
CONECT   26   54
CONECT   27   28   29   55
CONECT   28   56
CONECT   29   30   57
CONECT   30   58
CONECT   31   32
CONECT   32   33   59   60
CONECT   33   61   62
END

HMDB0060916
     RDKit          3D
Etodolac acyl glucuronide
 62 65  0  0  0  0  0  0  0  0999 V2000
   -5.8454   -1.8275   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569   -2.1475   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640   -0.8690    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -0.3072    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934    0.8739    1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.5272    1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971    0.9885    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    1.4039    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    0.4719    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -0.4747   -0.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -0.1987    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    0.7072   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -0.0477   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    0.1410   -2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.2761    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    0.4388    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    1.5600    1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.5778    0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -0.3249    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -0.4804   -0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -0.2333   -1.0159 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2147   -1.3522   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546   -1.2598   -1.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837   -2.5094   -2.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    0.2476    0.2414 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9563    1.6387    0.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -0.5104    1.4779 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7789   -1.3333    1.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -1.2618    1.2275 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8189   -1.6097    2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    2.0582   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    2.9267    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    2.6205    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -0.9537   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340   -1.5640   -2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -2.6789   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6981   -2.6127   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   -2.8081   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5719   -0.7921    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3216    1.3360    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132    2.4520    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -1.3062   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -1.1516   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    0.2283   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -0.4635   -2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.2857   -3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    1.1967   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    0.6927    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -0.8383    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    0.7276    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    0.6170   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.7168   -3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    0.1050    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    2.0466   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277    0.2561    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   -0.8464    2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338   -2.1857    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -2.0779    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    3.2499    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    3.8978    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    2.4333    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    3.4873    1.4903 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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 11  3  1  0
 29 19  1  0
 11  7  2  0
 33  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 19 50  1  0
 21 51  1  6
 24 52  1  0
 25 53  1  6
 26 54  1  0
 27 55  1  1
 28 56  1  0
 29 57  1  6
 30 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₉NO₉

Average Molecular Weight

463.4777

Monoisotopic Molecular Weight

463.184231531

IUPAC Name

(2S,3S,4S,5R)-6-[(2-{1,8-diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-6-[(2-{1,8-diethyl-3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC1=C2NC3=C(CCOC3(CC)CC(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C2=CC=C1

InChI Identifier

InChI=1S/C23H29NO9/c1-3-11-6-5-7-12-13-8-9-31-23(4-2,20(13)24-15(11)12)10-14(25)32-22-18(28)16(26)17(27)19(33-22)21(29)30/h5-7,16-19,22,24,26-28H,3-4,8-10H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,22?,23?/m0/s1

InChI Key

XJZNMEMKZBFUIZ-JSXGDUDQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Hexose monosaccharide
3-alkylindole
Indole
Indole or derivatives
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Pyran
Fatty acyl
Benzenoid
Pyrrole
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Polyol
Carboxylic acid
Dialkyl ether
Acetal
Ether
Oxacycle
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060916)
Liver (HMDB: HMDB0060916)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060916)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060916)

Cellular substructure

Cytoplasm (HMDB: HMDB0060916)

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
Water Solubility	0.57 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.5	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.54 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	113.46 m³·mol⁻¹	ChemAxon
Polarizability	47.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	206.469	31661259
DarkChem	[M-H]-	206.384	31661259
DeepCCS	[M+H]+	206.518	30932474
DeepCCS	[M-H]-	204.178	30932474
DeepCCS	[M-2H]-	237.526	30932474
DeepCCS	[M+Na]+	213.443	30932474
AllCCS	[M+H]+	209.8	32859911
AllCCS	[M+H-H2O]+	207.7	32859911
AllCCS	[M+NH4]+	211.7	32859911
AllCCS	[M+Na]+	212.3	32859911
AllCCS	[M-H]-	204.9	32859911
AllCCS	[M+Na-2H]-	205.9	32859911
AllCCS	[M+HCOO]-	207.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Etodolac acyl glucuronide	CCC1=C2NC3=C(CCOC3(CC)CC(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C2=CC=C1	4273.9	Standard polar	33892256
Etodolac acyl glucuronide	CCC1=C2NC3=C(CCOC3(CC)CC(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C2=CC=C1	3191.5	Standard non polar	33892256
Etodolac acyl glucuronide	CCC1=C2NC3=C(CCOC3(CC)CC(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C2=CC=C1	3865.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Etodolac acyl glucuronide,1TMS,isomer #1	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3707.6	Semi standard non polar	33892256
Etodolac acyl glucuronide,1TMS,isomer #2	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3722.8	Semi standard non polar	33892256
Etodolac acyl glucuronide,1TMS,isomer #3	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3724.2	Semi standard non polar	33892256
Etodolac acyl glucuronide,1TMS,isomer #4	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3665.8	Semi standard non polar	33892256
Etodolac acyl glucuronide,1TMS,isomer #5	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3704.3	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TMS,isomer #1	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3684.0	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TMS,isomer #10	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3656.3	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TMS,isomer #2	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3706.4	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TMS,isomer #3	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3705.1	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TMS,isomer #4	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3697.2	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TMS,isomer #5	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3672.8	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TMS,isomer #6	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3721.0	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TMS,isomer #7	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3696.7	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TMS,isomer #8	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3675.2	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TMS,isomer #9	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3696.6	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TMS,isomer #1	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3685.4	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TMS,isomer #10	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3668.7	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TMS,isomer #2	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3685.0	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TMS,isomer #3	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3681.6	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TMS,isomer #4	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3716.6	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TMS,isomer #5	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3684.2	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TMS,isomer #6	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3687.9	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TMS,isomer #7	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3675.6	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TMS,isomer #8	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3647.8	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TMS,isomer #9	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3690.4	Semi standard non polar	33892256
Etodolac acyl glucuronide,4TMS,isomer #1	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3693.4	Semi standard non polar	33892256
Etodolac acyl glucuronide,4TMS,isomer #2	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3673.4	Semi standard non polar	33892256
Etodolac acyl glucuronide,4TMS,isomer #3	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3691.5	Semi standard non polar	33892256
Etodolac acyl glucuronide,4TMS,isomer #4	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3704.4	Semi standard non polar	33892256
Etodolac acyl glucuronide,4TMS,isomer #5	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3670.4	Semi standard non polar	33892256
Etodolac acyl glucuronide,5TMS,isomer #1	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3714.0	Semi standard non polar	33892256
Etodolac acyl glucuronide,5TMS,isomer #1	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3415.7	Standard non polar	33892256
Etodolac acyl glucuronide,5TMS,isomer #1	CCC1=CC=CC2=C1N([Si](C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3817.0	Standard polar	33892256
Etodolac acyl glucuronide,1TBDMS,isomer #1	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3920.8	Semi standard non polar	33892256
Etodolac acyl glucuronide,1TBDMS,isomer #2	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3945.1	Semi standard non polar	33892256
Etodolac acyl glucuronide,1TBDMS,isomer #3	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3942.1	Semi standard non polar	33892256
Etodolac acyl glucuronide,1TBDMS,isomer #4	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3909.6	Semi standard non polar	33892256
Etodolac acyl glucuronide,1TBDMS,isomer #5	CCC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3890.0	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TBDMS,isomer #1	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4090.9	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TBDMS,isomer #10	CCC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4022.3	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TBDMS,isomer #2	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4090.3	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TBDMS,isomer #3	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4098.3	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TBDMS,isomer #4	CCC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4039.5	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TBDMS,isomer #5	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4075.1	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TBDMS,isomer #6	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4098.3	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TBDMS,isomer #7	CCC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4045.7	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TBDMS,isomer #8	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4096.1	Semi standard non polar	33892256
Etodolac acyl glucuronide,2TBDMS,isomer #9	CCC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4053.7	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TBDMS,isomer #1	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4243.5	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TBDMS,isomer #10	CCC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4184.0	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TBDMS,isomer #2	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4265.5	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TBDMS,isomer #3	CCC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4176.0	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TBDMS,isomer #4	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4247.7	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TBDMS,isomer #5	CCC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4175.1	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TBDMS,isomer #6	CCC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4184.0	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TBDMS,isomer #7	CCC1=CC=CC2=C1[NH]C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4234.2	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TBDMS,isomer #8	CCC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4165.3	Semi standard non polar	33892256
Etodolac acyl glucuronide,3TBDMS,isomer #9	CCC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=C2CCOC1(CC)CC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4185.1	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 - Etodolac acyl glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9531400000-7414ae421766ec8b3a8a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etodolac acyl glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-044u-5395027000-71eb37aab4b1e657e96e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etodolac acyl glucuronide 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 - Etodolac acyl glucuronide 10V, Positive-QTOF	splash10-00g1-0390400000-7c34333d316a552aba63	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac acyl glucuronide 20V, Positive-QTOF	splash10-00bi-0590100000-744faf56b2f75492c3e0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac acyl glucuronide 40V, Positive-QTOF	splash10-00ko-2920000000-97dd54317f78be00d3cd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac acyl glucuronide 10V, Negative-QTOF	splash10-014i-1190300000-b26b3ee5bb21664fe096	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac acyl glucuronide 20V, Negative-QTOF	splash10-004i-1490100000-9ec5c7f95c84d72a50b0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac acyl glucuronide 40V, Negative-QTOF	splash10-000m-7790000000-27dd9b0e85740d6755fe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac acyl glucuronide 10V, Positive-QTOF	splash10-03di-0010900000-15807017e132c85c062f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac acyl glucuronide 20V, Positive-QTOF	splash10-03mu-0290200000-d16f9c6ad0c231f731c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac acyl glucuronide 40V, Positive-QTOF	splash10-00di-2951000000-9edc7299f4f804f24217	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac acyl glucuronide 10V, Negative-QTOF	splash10-03di-0010900000-cf60cf47c50dc291281b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac acyl glucuronide 20V, Negative-QTOF	splash10-01ta-4951300000-f19a57521db512be2430	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etodolac acyl glucuronide 40V, Negative-QTOF	splash10-06r6-3290300000-b487eccfa9175329ebff	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769991

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

Not Available

Showing metabocard for Etodolac acyl glucuronide (HMDB0060916)

MOL for HMDB0060916 (Etodolac acyl glucuronide)

3D MOL for HMDB0060916 (Etodolac acyl glucuronide)

3D SDF for HMDB0060916 (Etodolac acyl glucuronide)

3D-SDF for HMDB0060916 (Etodolac acyl glucuronide)

PDB for HMDB0060916 (Etodolac acyl glucuronide)

3D PDB for HMDB0060916 (Etodolac acyl glucuronide)

SMILES for HMDB0060916 (Etodolac acyl glucuronide)

INCHI for HMDB0060916 (Etodolac acyl glucuronide)

Structure for HMDB0060916 (Etodolac acyl glucuronide)

3D Structure for HMDB0060916 (Etodolac acyl glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra