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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 18:19:33 UTC

Update Date

2021-09-14 14:58:56 UTC

HMDB ID

HMDB0060634

Secondary Accession Numbers

HMDB60634

Metabolite Identification

Common Name

Mycophenolic acid glucuronide

Description

Mycophenolic acid glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Mycophenolic acid glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). Within humans, mycophenolic acid glucuronide participates in a number of enzymatic reactions. In particular, mycophenolic acid glucuronide and uridine 5'-diphosphate can be biosynthesized from mycophenolic acid and uridine diphosphate glucuronic acid through its interaction with the enzymes UDP-glucuronosyltransferase 1-8 and UDP-glucuronosyltransferase 1-9. In addition, mycophenolic acid glucuronide and uridine 5'-diphosphate can be biosynthesized from mycophenolic acid and uridine diphosphate glucuronic acid; which is mediated by the enzymes UDP-glucuronosyltransferase 1-7 and UDP-glucuronosyltransferase 1-9. In humans, mycophenolic acid glucuronide is involved in mycophenolic acid metabolism pathway. Mycophenolic acid glucuronide is a metabolite of mycophenolate mofetil. Mycophenolate mofetil (MMF) (brand names CellCept, Myfortic) is an immunosuppressant and prodrug of mycophenolic acid, used extensively in transplant medicine. MMF is a less toxic alternative to azathioprine. It is a reversible inhibitor of inosine monophosphate dehydrogenase (IMPDH) in purine biosynthesis which is necessary for the growth of T cells and B cells. Other cells are able to recover purines via a separate, scavenger, pathway and are, thus, able to escape the effect.

Structure

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


  Mrv0541 06151311112D          

 35 37  0  0  0  0            999 V2000
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    3.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    3.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    3.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    4.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088    5.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    5.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    5.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    4.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    4.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    4.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    3.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 12 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END

HMDB0060634
     RDKit          3D
Mycophenolic acid glucuronide
 63 65  0  0  0  0  0  0  0  0999 V2000
    3.7478    1.9346    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    2.2058    0.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    1.9132    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    2.8591    2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    4.1965    2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    2.5629    2.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    1.3358    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    0.3925    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.8580    1.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -1.2012    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -1.3883    1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -1.3327    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -2.3596    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871   -2.4081   -0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170   -3.2566    1.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -1.3191   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054   -1.7196   -1.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -2.2559   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -3.4835   -1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -2.4225   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -3.5369    0.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    0.6925    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -0.3482    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.0226   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    0.1845   -1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.5128   -3.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    0.1268   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.9261   -2.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025   -0.9068   -2.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -0.1161   -1.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464   -1.7874   -3.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    1.3223    3.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    0.3832    3.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    2.5878    4.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    3.3924    3.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.1703    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    1.7331    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    2.8635    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    4.3888    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385    4.9581    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480    4.3635    3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -0.2856    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -0.3442    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083   -4.2756    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328   -0.2682   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617   -0.9725   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -1.7420   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -3.5600   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -2.6302   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -4.2770   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -0.2300    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -1.3444    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    0.0480   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -0.4674   -3.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    1.1095   -3.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579    1.0643   -3.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991   -0.0571   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    1.1257   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -1.9165   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.6677   -3.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902   -2.7868   -3.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    3.7479    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    4.2987    3.1095 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  7 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 22  3  1  0
 35  6  1  0
 20 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
 10 42  1  0
 12 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 31 61  1  0
 35 62  1  0
 35 63  1  0
M  END


  Mrv0541 06151311112D          

 35 37  0  0  0  0            999 V2000
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    3.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    3.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    3.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    4.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088    5.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    5.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    5.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    4.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    4.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    4.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    3.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 12 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060634

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1C\C=C(\C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/b9-4-

> <INCHI_KEY>
BYFGTSAYQQIUCN-WTKPLQERSA-N

> <FORMULA>
C23H28O12

> <MOLECULAR_WEIGHT>
496.4612

> <EXACT_MASS>
496.15807636

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.95830772840347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({5-[(2Z)-5-carboxy-3-methylpent-2-en-1-yl]-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.9298038923333329

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.572485261543709

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.739151038975722

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868271899313534

> <JCHEM_POLAR_SURFACE_AREA>
189.28

> <JCHEM_REFRACTIVITY>
117.24519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({5-[(2Z)-5-carboxy-3-methylpent-2-en-1-yl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060634
     RDKit          3D
Mycophenolic acid glucuronide
 63 65  0  0  0  0  0  0  0  0999 V2000
    3.7478    1.9346    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    2.2058    0.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    1.9132    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    2.8591    2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    4.1965    2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    2.5629    2.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    1.3358    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    0.3925    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.8580    1.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -1.2012    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -1.3883    1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -1.3327    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -2.3596    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871   -2.4081   -0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170   -3.2566    1.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -1.3191   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054   -1.7196   -1.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -2.2559   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -3.4835   -1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -2.4225   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -3.5369    0.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    0.6925    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -0.3482    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.0226   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    0.1845   -1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.5128   -3.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    0.1268   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.9261   -2.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025   -0.9068   -2.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -0.1161   -1.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464   -1.7874   -3.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    1.3223    3.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    0.3832    3.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    2.5878    4.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    3.3924    3.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.1703    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    1.7331    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    2.8635    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    4.3888    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385    4.9581    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480    4.3635    3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -0.2856    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -0.3442    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083   -4.2756    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328   -0.2682   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617   -0.9725   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -1.7420   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -3.5600   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -2.6302   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -4.2770   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -0.2300    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -1.3444    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    0.0480   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -0.4674   -3.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    1.1095   -3.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579    1.0643   -3.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991   -0.0571   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    1.1257   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -1.9165   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.6677   -3.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902   -2.7868   -3.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    3.7479    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    4.2987    3.1095 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  7 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 22  3  1  0
 35  6  1  0
 20 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
 10 42  1  0
 12 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 31 61  1  0
 35 62  1  0
 35 63  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530  -0.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.744   5.553   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.173   2.843   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.054   5.848   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.085   6.992   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.591   6.672   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.622   7.816   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.146   9.281   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.176  10.425   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.640   9.601   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.164  11.066   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.609   8.457   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.103   8.777   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.128   7.496   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.159   8.640   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.374   6.591   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.199   6.693   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.532   5.923   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.532   4.383   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.866   6.693   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    6                                                       
CONECT   12    7   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21                                                            
CONECT   23   16   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   12    3   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0060634
HETATM    1  C1  UNL     1       3.748   1.935   1.251  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.515   2.206   0.564  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.325   1.913   1.262  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.736   2.859   2.069  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.356   4.196   2.204  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.445   2.563   2.760  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.068   1.336   2.673  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.465   0.393   1.855  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.073  -0.858   1.737  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.016  -1.201   0.777  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.321  -1.388   1.298  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.238  -1.333   0.273  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.297  -2.360   0.382  1.00  0.00           C  
HETATM   14  O4  UNL     1      -6.187  -2.408  -0.493  1.00  0.00           O  
HETATM   15  O5  UNL     1      -5.317  -3.257   1.426  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.664  -1.319  -1.100  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.705  -1.720  -1.974  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.529  -2.256  -1.344  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.896  -3.484  -1.857  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.748  -2.422  -0.033  1.00  0.00           C  
HETATM   21  O8  UNL     1      -2.346  -3.537   0.602  1.00  0.00           O  
HETATM   22  C14 UNL     1       0.703   0.693   1.176  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.353  -0.348   0.291  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.010  -0.023  -1.109  1.00  0.00           C  
HETATM   25  C17 UNL     1       1.950   0.184  -1.995  1.00  0.00           C  
HETATM   26  C18 UNL     1       1.483   0.513  -3.401  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.398   0.127  -1.814  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.042  -0.926  -2.733  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.503  -0.907  -2.478  1.00  0.00           C  
HETATM   30  O9  UNL     1       5.984  -0.116  -1.638  1.00  0.00           O  
HETATM   31  O10 UNL     1       6.346  -1.787  -3.190  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.261   1.322   3.521  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.079   0.383   3.701  1.00  0.00           O  
HETATM   34  O12 UNL     1      -2.316   2.588   4.109  1.00  0.00           O  
HETATM   35  C23 UNL     1      -1.274   3.392   3.680  1.00  0.00           C  
HETATM   36  H1  UNL     1       3.621   1.170   2.042  1.00  0.00           H  
HETATM   37  H2  UNL     1       4.576   1.733   0.553  1.00  0.00           H  
HETATM   38  H3  UNL     1       4.067   2.864   1.811  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.032   4.389   1.349  1.00  0.00           H  
HETATM   40  H5  UNL     1       0.539   4.958   2.132  1.00  0.00           H  
HETATM   41  H6  UNL     1       1.848   4.364   3.171  1.00  0.00           H  
HETATM   42  H7  UNL     1      -2.148  -0.286   0.125  1.00  0.00           H  
HETATM   43  H8  UNL     1      -4.778  -0.344   0.388  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.308  -4.276   1.296  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.433  -0.268  -1.450  1.00  0.00           H  
HETATM   46  H11 UNL     1      -5.262  -0.972  -2.252  1.00  0.00           H  
HETATM   47  H12 UNL     1      -1.824  -1.742  -2.062  1.00  0.00           H  
HETATM   48  H13 UNL     1      -2.667  -3.560  -2.827  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.726  -2.630  -0.317  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.261  -4.277  -0.073  1.00  0.00           H  
HETATM   51  H16 UNL     1       2.428  -0.230   0.513  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.973  -1.344   0.579  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.053   0.048  -1.414  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.350  -0.467  -3.902  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.539   1.110  -3.367  1.00  0.00           H  
HETATM   56  H21 UNL     1       2.258   1.064  -3.954  1.00  0.00           H  
HETATM   57  H22 UNL     1       3.799  -0.057  -0.834  1.00  0.00           H  
HETATM   58  H23 UNL     1       3.815   1.126  -2.148  1.00  0.00           H  
HETATM   59  H24 UNL     1       3.591  -1.917  -2.458  1.00  0.00           H  
HETATM   60  H25 UNL     1       3.861  -0.668  -3.782  1.00  0.00           H  
HETATM   61  H26 UNL     1       6.190  -2.787  -3.199  1.00  0.00           H  
HETATM   62  H27 UNL     1      -0.641   3.748   4.522  1.00  0.00           H  
HETATM   63  H28 UNL     1      -1.593   4.299   3.109  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5    6
CONECT    5   39   40   41
CONECT    6    7    7   35
CONECT    7    8   32
CONECT    8    9   22   22
CONECT    9   10
CONECT   10   11   20   42
CONECT   11   12
CONECT   12   13   16   43
CONECT   13   14   14   15
CONECT   15   44
CONECT   16   17   18   45
CONECT   17   46
CONECT   18   19   20   47
CONECT   19   48
CONECT   20   21   49
CONECT   21   50
CONECT   22   23
CONECT   23   24   51   52
CONECT   24   25   25   53
CONECT   25   26   27
CONECT   26   54   55   56
CONECT   27   28   57   58
CONECT   28   29   59   60
CONECT   29   30   30   31
CONECT   31   61
CONECT   32   33   33   34
CONECT   34   35
CONECT   35   62   63
END

HMDB0060634
     RDKit          3D
Mycophenolic acid glucuronide
 63 65  0  0  0  0  0  0  0  0999 V2000
    3.7478    1.9346    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    2.2058    0.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    1.9132    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    2.8591    2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    4.1965    2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    2.5629    2.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    1.3358    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    0.3925    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.8580    1.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -1.2012    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -1.3883    1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -1.3327    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -2.3596    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871   -2.4081   -0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170   -3.2566    1.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -1.3191   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054   -1.7196   -1.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -2.2559   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -3.4835   -1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -2.4225   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -3.5369    0.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    0.6925    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -0.3482    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.0226   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    0.1845   -1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.5128   -3.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    0.1268   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.9261   -2.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025   -0.9068   -2.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -0.1161   -1.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464   -1.7874   -3.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    1.3223    3.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    0.3832    3.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    2.5878    4.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    3.3924    3.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.1703    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    1.7331    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    2.8635    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    4.3888    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385    4.9581    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480    4.3635    3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -0.2856    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -0.3442    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083   -4.2756    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328   -0.2682   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617   -0.9725   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -1.7420   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -3.5600   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -2.6302   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -4.2770   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -0.2300    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -1.3444    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    0.0480   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -0.4674   -3.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    1.1095   -3.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579    1.0643   -3.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991   -0.0571   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    1.1257   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -1.9165   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.6677   -3.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902   -2.7868   -3.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    3.7479    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    4.2987    3.1095 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  7 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 22  3  1  0
 35  6  1  0
 20 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
 10 42  1  0
 12 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 31 61  1  0
 35 62  1  0
 35 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mycophenolate glucuronide	Generator
MPAG CPD	MeSH
Mycophenolic acid 7-O-glucuronide	MeSH

Chemical Formula

C₂₃H₂₈O₁₂

Average Molecular Weight

496.4612

Monoisotopic Molecular Weight

496.15807636

IUPAC Name

6-({5-[(2Z)-5-carboxy-3-methylpent-2-en-1-yl]-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({5-[(2Z)-5-carboxy-3-methylpent-2-en-1-yl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1C\C=C(\C)CCC(O)=O

InChI Identifier

InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/b9-4-

InChI Key

BYFGTSAYQQIUCN-WTKPLQERSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Isobenzofuranone
Phthalide
Isocoumaran
Tricarboxylic acid or derivatives
Anisole
Beta-hydroxy acid
Alkyl aryl ether
Pyran
Benzenoid
Oxane
Monosaccharide
Hydroxy acid
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Ether
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060634)

Organ

Kidney (HMDB: HMDB0060634)
Liver (HMDB: HMDB0060634)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060634)

Cellular substructure

Cytoplasm (HMDB: HMDB0060634)

Source

Endogenous

Endogenous (HMDB: HMDB0060634)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Mycophenolic Acid Metabolism Pathway (PathBank: SMP0000652)

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	0.89 g/L	ALOGPS
logP	0.3	ALOGPS
logP	0.93	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	117.25 m³·mol⁻¹	ChemAxon
Polarizability	47.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	212.199	31661259
DarkChem	[M-H]-	207.837	31661259
DeepCCS	[M+H]+	211.062	30932474
DeepCCS	[M-H]-	208.666	30932474
DeepCCS	[M-2H]-	241.55	30932474
DeepCCS	[M+Na]+	216.974	30932474
AllCCS	[M+H]+	213.8	32859911
AllCCS	[M+H-H2O]+	211.9	32859911
AllCCS	[M+NH4]+	215.5	32859911
AllCCS	[M+Na]+	216.0	32859911
AllCCS	[M-H]-	213.0	32859911
AllCCS	[M+Na-2H]-	214.3	32859911
AllCCS	[M+HCOO]-	216.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.0 minutes	32390414
Predicted by Siyang on May 30, 2022	11.9183 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.08 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2081.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	190.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	128.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	81.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	389.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	423.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	148.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	866.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	461.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1302.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	344.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	314.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	206.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	80.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mycophenolic acid glucuronide	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1C\C=C(\C)CCC(O)=O	4830.9	Standard polar	33892256
Mycophenolic acid glucuronide	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1C\C=C(\C)CCC(O)=O	3711.6	Standard non polar	33892256
Mycophenolic acid glucuronide	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1C\C=C(\C)CCC(O)=O	4180.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mycophenolic acid glucuronide,1TMS,isomer #1	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O	3851.3	Semi standard non polar	33892256
Mycophenolic acid glucuronide,1TMS,isomer #2	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O	3855.2	Semi standard non polar	33892256
Mycophenolic acid glucuronide,1TMS,isomer #3	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O	3861.5	Semi standard non polar	33892256
Mycophenolic acid glucuronide,1TMS,isomer #4	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1C/C=C(/C)CCC(=O)O	3833.7	Semi standard non polar	33892256
Mycophenolic acid glucuronide,1TMS,isomer #5	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3843.6	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TMS,isomer #1	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O	3789.4	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TMS,isomer #10	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3749.7	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TMS,isomer #2	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O	3821.0	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TMS,isomer #3	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O	3817.8	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TMS,isomer #4	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3773.2	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TMS,isomer #5	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O	3773.5	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TMS,isomer #6	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O	3830.3	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TMS,isomer #7	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3789.5	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TMS,isomer #8	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O	3792.0	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TMS,isomer #9	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3781.3	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TMS,isomer #1	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O	3757.6	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TMS,isomer #10	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3715.1	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TMS,isomer #2	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O	3784.3	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TMS,isomer #3	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3710.6	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TMS,isomer #4	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O	3815.7	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TMS,isomer #5	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3743.3	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TMS,isomer #6	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3743.4	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TMS,isomer #7	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O	3770.4	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TMS,isomer #8	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3710.4	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TMS,isomer #9	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3748.2	Semi standard non polar	33892256
Mycophenolic acid glucuronide,4TMS,isomer #1	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O	3771.9	Semi standard non polar	33892256
Mycophenolic acid glucuronide,4TMS,isomer #2	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3700.0	Semi standard non polar	33892256
Mycophenolic acid glucuronide,4TMS,isomer #3	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3719.8	Semi standard non polar	33892256
Mycophenolic acid glucuronide,4TMS,isomer #4	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3723.3	Semi standard non polar	33892256
Mycophenolic acid glucuronide,4TMS,isomer #5	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3699.0	Semi standard non polar	33892256
Mycophenolic acid glucuronide,5TMS,isomer #1	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C	3714.6	Semi standard non polar	33892256
Mycophenolic acid glucuronide,1TBDMS,isomer #1	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O	4073.2	Semi standard non polar	33892256
Mycophenolic acid glucuronide,1TBDMS,isomer #2	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O	4084.9	Semi standard non polar	33892256
Mycophenolic acid glucuronide,1TBDMS,isomer #3	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O	4086.0	Semi standard non polar	33892256
Mycophenolic acid glucuronide,1TBDMS,isomer #4	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1C/C=C(/C)CCC(=O)O	4057.6	Semi standard non polar	33892256
Mycophenolic acid glucuronide,1TBDMS,isomer #5	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C	4082.2	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #1	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O	4217.5	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #10	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C	4193.8	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #2	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O	4245.0	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #3	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O	4234.9	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #4	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C	4217.0	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #5	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O	4211.0	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #6	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O	4245.2	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #7	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C	4240.1	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #8	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O	4216.7	Semi standard non polar	33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #9	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C	4218.0	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #1	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O	4380.2	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #10	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C	4333.7	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #2	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O	4390.9	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #3	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C	4338.2	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #4	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O	4403.6	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #5	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C	4375.1	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #6	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C	4365.0	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #7	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O	4379.0	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #8	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C	4357.3	Semi standard non polar	33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #9	COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C	4370.8	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 - Mycophenolic acid glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-6005900000-7f0f50cb83fc547fc234	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-8415069000-acca9592c08021b8f45a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS (TBDMS_3_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS (TBDMS_3_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS ("Mycophenolic acid glucuronide,2TBDMS,#6" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Mycophenolic acid glucuronide 10V, Positive-QTOF	splash10-0fb9-0015900000-bca0ce56335b0e3e2457	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 20V, Positive-QTOF	splash10-0fmi-0389200000-e69199cb22b076a533e1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 40V, Positive-QTOF	splash10-08or-2191000000-9e85dfc0d280c8d60332	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 10V, Negative-QTOF	splash10-0fr2-0103900000-649a1e7f43a7b202a4b4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 20V, Negative-QTOF	splash10-0gdi-2239700000-08b2acbfef371cc4b1c0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 40V, Negative-QTOF	splash10-0i00-5189000000-ef3bc04ddb6887a2bb14	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 10V, Positive-QTOF	splash10-004i-0014900000-c5e5fe6d911540b4fee7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 20V, Positive-QTOF	splash10-0in9-0101900000-7af0efd6fc6097632293	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 40V, Positive-QTOF	splash10-0fr2-5736900000-7b9b07325d875ecf8dee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 10V, Negative-QTOF	splash10-0002-0000900000-95a955799c9fd169a71e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 20V, Negative-QTOF	splash10-0f9t-0112900000-2aa2d3e01ae30fbe2a4e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 40V, Negative-QTOF	splash10-05u6-5189500000-6774498d21a30085f769	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Mycophenolic Acid Metabolism Pathway		Not Available

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

131769923

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 Mycophenolic acid glucuronide (HMDB0060634)

MOL for HMDB0060634 (Mycophenolic acid glucuronide)

3D MOL for HMDB0060634 (Mycophenolic acid glucuronide)

3D SDF for HMDB0060634 (Mycophenolic acid glucuronide)

3D-SDF for HMDB0060634 (Mycophenolic acid glucuronide)

PDB for HMDB0060634 (Mycophenolic acid glucuronide)

3D PDB for HMDB0060634 (Mycophenolic acid glucuronide)

SMILES for HMDB0060634 (Mycophenolic acid glucuronide)

INCHI for HMDB0060634 (Mycophenolic acid glucuronide)

Structure for HMDB0060634 (Mycophenolic acid glucuronide)

3D Structure for HMDB0060634 (Mycophenolic acid glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra