Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:59:27 UTC

Update Date

2019-07-23 07:15:06 UTC

HMDB ID

HMDB0060788

Secondary Accession Numbers

HMDB60788

Metabolite Identification

Common Name

6-O-Desmethyl-mycophenolic acid

Description

6-O-Desmethyl-mycophenolic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. 6-O-Desmethyl-mycophenolic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 6-O-Desmethyl-mycophenolic acid is a metabolite of mycophenolic acid. It inhibits an enzyme needed for the growth of T cells and B cells. 6-O-desmethyl-mycophenolic acid and formaldehyde can be biosynthesized from mycophenolic acid; which is catalyzed by the enzymes cytochrome P450 3A4, cytochrome P450 3A5, and cytochrome P450 2C8. In humans, 6-O-desmethyl-mycophenolic acid is involved in mycophenolic acid metabolism pathway. It was initially marketed as the prodrug mycophenolate mofetil (MMF) to improve oral bioavailability. Mycophenolic acid or mycophenolate is an immunosuppressant drug used to prevent rejection in organ transplantation. Mycophenolic acid is commonly marketed under the trade names CellCept and Myfortic. More recently, the salt mycophenolate sodium has also been introduced.

Structure

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

HMDB0060788
     RDKit          3D
6-O-Desmethyl-mycophenolic acid
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.4524   -0.4273   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    0.0628   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -0.3430   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -1.2530   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -0.7520   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    0.1952   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    0.7695   -1.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    0.5892   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    1.6272   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788    0.0435    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -0.9247    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -1.3143    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -2.2846    1.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926   -1.3164    2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   -2.1732    3.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -0.5930    2.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    0.2904    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    0.9777   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    1.4298    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008    0.3352    1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    0.5511    2.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236   -0.9508    1.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -0.0760   -2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.5559   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -0.1587   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.0242    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -1.4142   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -2.2570   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    1.4809   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    1.4529   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095    1.6901   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.6419   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -2.6932    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011    1.3575    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    0.0706    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    0.5154   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    1.8431   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    2.0990    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    2.0848    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770   -1.6449    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 12  5  1  0
 17 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 13 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
M  END


  Mrv0541 07041311592D          

 22 23  0  0  0  0            999 V2000
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  4  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060788

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)=O)=CCC1=C(O)C(C)=C2COC(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18)

> <INCHI_KEY>
MHSRNZSBNXFMLF-UHFFFAOYSA-N

> <FORMULA>
C16H18O6

> <MOLECULAR_WEIGHT>
306.3105

> <EXACT_MASS>
306.110338308

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.38041559577247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(4,6-dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
3.381703391666666

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.602902615339673

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6562019169209883

> <JCHEM_PKA_STRONGEST_BASIC>
-4.017066604827215

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
80.7511

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060788
     RDKit          3D
6-O-Desmethyl-mycophenolic acid
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.4524   -0.4273   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    0.0628   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -0.3430   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -1.2530   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -0.7520   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    0.1952   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    0.7695   -1.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    0.5892   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    1.6272   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788    0.0435    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -0.9247    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -1.3143    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -2.2846    1.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926   -1.3164    2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   -2.1732    3.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -0.5930    2.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    0.2904    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    0.9777   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    1.4298    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008    0.3352    1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    0.5511    2.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236   -0.9508    1.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -0.0760   -2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.5559   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -0.1587   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.0242    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -1.4142   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -2.2570   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    1.4809   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    1.4529   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095    1.6901   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.6419   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -2.6932    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011    1.3575    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    0.0706    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    0.5154   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    1.8431   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    2.0990    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    2.0848    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770   -1.6449    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 12  5  1  0
 17 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 13 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.592  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.592  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.926   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.926   1.777   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.260  -0.533   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.220  -1.303   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3   10                                                       
CONECT    6    4   12                                                       
CONECT    7   11   22                                                       
CONECT    8    1    3    4                                                  
CONECT    9    2   11   14                                                  
CONECT   10    5   14   15                                                  
CONECT   11    7    9   13                                                  
CONECT   12    6   17   18                                                  
CONECT   13   11   15   16                                                  
CONECT   14    9   10   19                                                  
CONECT   15   10   13   20                                                  
CONECT   16   13   21   22                                                  
CONECT   17   12                                                            
CONECT   18   12                                                            
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22    7   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0060788
HETATM    1  C1  UNL     1       2.452  -0.427  -2.363  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.544   0.063  -0.961  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.645  -0.343  -0.092  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.576  -1.253  -0.486  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.784  -0.752  -0.199  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.464   0.195  -0.894  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.856   0.770  -1.989  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.736   0.589  -0.531  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.425   1.627  -1.328  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.379   0.043   0.553  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.695  -0.925   1.271  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.430  -1.314   0.907  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.788  -2.285   1.655  1.00  0.00           O  
HETATM   14  C12 UNL     1      -3.593  -1.316   2.338  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.384  -2.173   3.235  1.00  0.00           O  
HETATM   16  O4  UNL     1      -4.774  -0.593   2.244  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.718   0.290   1.139  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.680   0.978  -0.674  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.785   1.430   0.737  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.001   0.335   1.700  1.00  0.00           C  
HETATM   21  O5  UNL     1       3.986   0.551   2.937  1.00  0.00           O  
HETATM   22  O6  UNL     1       4.224  -0.951   1.202  1.00  0.00           O  
HETATM   23  H1  UNL     1       3.311  -0.076  -2.999  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.499  -1.556  -2.276  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.536  -0.159  -2.885  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.710   0.024   0.926  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.602  -1.414  -1.592  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.680  -2.257  -0.033  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.283   1.481  -2.566  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.388   1.453  -2.415  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.510   1.690  -1.038  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.008   2.642  -1.057  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.249  -2.693   2.453  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.801   1.357   1.470  1.00  0.00           H  
HETATM   35  H13 UNL     1      -5.487   0.071   0.372  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.661   0.515  -0.974  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.579   1.843  -1.391  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.692   2.099   0.789  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.911   2.085   1.016  1.00  0.00           H  
HETATM   40  H18 UNL     1       4.677  -1.645   1.803  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3   18
CONECT    3    4   26
CONECT    4    5   27   28
CONECT    5    6    6   12
CONECT    6    7    8
CONECT    7   29
CONECT    8    9   10   10
CONECT    9   30   31   32
CONECT   10   11   17
CONECT   11   12   12   14
CONECT   12   13
CONECT   13   33
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   34   35
CONECT   18   19   36   37
CONECT   19   20   38   39
CONECT   20   21   21   22
CONECT   22   40
END

HMDB0060788
     RDKit          3D
6-O-Desmethyl-mycophenolic acid
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.4524   -0.4273   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    0.0628   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -0.3430   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -1.2530   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -0.7520   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    0.1952   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    0.7695   -1.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    0.5892   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    1.6272   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788    0.0435    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -0.9247    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -1.3143    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -2.2846    1.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926   -1.3164    2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   -2.1732    3.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -0.5930    2.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    0.2904    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    0.9777   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    1.4298    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008    0.3352    1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    0.5511    2.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236   -0.9508    1.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -0.0760   -2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.5559   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -0.1587   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.0242    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -1.4142   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -2.2570   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    1.4809   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    1.4529   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095    1.6901   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.6419   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -2.6932    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011    1.3575    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    0.0706    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    0.5154   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    1.8431   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    2.0990    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    2.0848    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770   -1.6449    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 12  5  1  0
 17 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 13 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-O-Desmethyl-mycophenolate	Generator

Chemical Formula

C₁₆H₁₈O₆

Average Molecular Weight

306.3105

Monoisotopic Molecular Weight

306.110338308

IUPAC Name

6-(4,6-dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

Traditional Name

6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)=O)=CCC1=C(O)C(C)=C2COC(=O)C2=C1O

InChI Identifier

InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18)

InChI Key

MHSRNZSBNXFMLF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Isobenzofuranone
Phthalide
Isocoumaran
Medium-chain fatty acid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Unsaturated fatty acid
Fatty acid
Vinylogous acid
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
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: HMDB0060788)

Organ

Kidney (HMDB: HMDB0060788)
Liver (HMDB: HMDB0060788)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060788)

Cellular substructure

Cytoplasm (HMDB: HMDB0060788)
Membrane (HMDB: HMDB0060788)

Source

Endogenous

Endogenous (HMDB: HMDB0060788)

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	0.084 g/L	ALOGPS
logP	2.1	ALOGPS
logP	3.38	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.75 m³·mol⁻¹	ChemAxon
Polarizability	31.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	172.15	31661259
DarkChem	[M-H]-	169.938	31661259
DeepCCS	[M+H]+	168.379	30932474
DeepCCS	[M-H]-	166.022	30932474
DeepCCS	[M-2H]-	199.464	30932474
DeepCCS	[M+Na]+	174.691	30932474
AllCCS	[M+H]+	171.2	32859911
AllCCS	[M+H-H2O]+	167.9	32859911
AllCCS	[M+NH4]+	174.2	32859911
AllCCS	[M+Na]+	175.1	32859911
AllCCS	[M-H]-	173.9	32859911
AllCCS	[M+Na-2H]-	173.8	32859911
AllCCS	[M+HCOO]-	173.9	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.	6.69 minutes	32390414
Predicted by Siyang on May 30, 2022	13.1553 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.71 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2308.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	276.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	152.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	133.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	573.9 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	646.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	70.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1087.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	453.8 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	1391.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	374.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	416.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	337.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	203.6 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	92.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-O-Desmethyl-mycophenolic acid	CC(CCC(O)=O)=CCC1=C(O)C(C)=C2COC(=O)C2=C1O	4371.5	Standard polar	33892256
6-O-Desmethyl-mycophenolic acid	CC(CCC(O)=O)=CCC1=C(O)C(C)=C2COC(=O)C2=C1O	2631.5	Standard non polar	33892256
6-O-Desmethyl-mycophenolic acid	CC(CCC(O)=O)=CCC1=C(O)C(C)=C2COC(=O)C2=C1O	2858.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-O-Desmethyl-mycophenolic acid,1TMS,isomer #1	CC(=CCC1=C(O)C(C)=C2COC(=O)C2=C1O)CCC(=O)O[Si](C)(C)C	2600.8	Semi standard non polar	33892256
6-O-Desmethyl-mycophenolic acid,1TMS,isomer #2	CC(=CCC1=C(O)C2=C(COC2=O)C(C)=C1O[Si](C)(C)C)CCC(=O)O	2664.1	Semi standard non polar	33892256
6-O-Desmethyl-mycophenolic acid,1TMS,isomer #3	CC(=CCC1=C(O)C(C)=C2COC(=O)C2=C1O[Si](C)(C)C)CCC(=O)O	2660.4	Semi standard non polar	33892256
6-O-Desmethyl-mycophenolic acid,2TMS,isomer #1	CC(=CCC1=C(O)C2=C(COC2=O)C(C)=C1O[Si](C)(C)C)CCC(=O)O[Si](C)(C)C	2668.7	Semi standard non polar	33892256
6-O-Desmethyl-mycophenolic acid,2TMS,isomer #2	CC(=CCC1=C(O)C(C)=C2COC(=O)C2=C1O[Si](C)(C)C)CCC(=O)O[Si](C)(C)C	2657.4	Semi standard non polar	33892256
6-O-Desmethyl-mycophenolic acid,2TMS,isomer #3	CC(=CCC1=C(O[Si](C)(C)C)C(C)=C2COC(=O)C2=C1O[Si](C)(C)C)CCC(=O)O	2718.2	Semi standard non polar	33892256
6-O-Desmethyl-mycophenolic acid,3TMS,isomer #1	CC(=CCC1=C(O[Si](C)(C)C)C(C)=C2COC(=O)C2=C1O[Si](C)(C)C)CCC(=O)O[Si](C)(C)C	2737.0	Semi standard non polar	33892256
6-O-Desmethyl-mycophenolic acid,1TBDMS,isomer #1	CC(=CCC1=C(O)C(C)=C2COC(=O)C2=C1O)CCC(=O)O[Si](C)(C)C(C)(C)C	2818.2	Semi standard non polar	33892256
6-O-Desmethyl-mycophenolic acid,1TBDMS,isomer #2	CC(=CCC1=C(O)C2=C(COC2=O)C(C)=C1O[Si](C)(C)C(C)(C)C)CCC(=O)O	2876.3	Semi standard non polar	33892256
6-O-Desmethyl-mycophenolic acid,1TBDMS,isomer #3	CC(=CCC1=C(O)C(C)=C2COC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CCC(=O)O	2884.8	Semi standard non polar	33892256
6-O-Desmethyl-mycophenolic acid,2TBDMS,isomer #1	CC(=CCC1=C(O)C2=C(COC2=O)C(C)=C1O[Si](C)(C)C(C)(C)C)CCC(=O)O[Si](C)(C)C(C)(C)C	3110.7	Semi standard non polar	33892256
6-O-Desmethyl-mycophenolic acid,2TBDMS,isomer #2	CC(=CCC1=C(O)C(C)=C2COC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CCC(=O)O[Si](C)(C)C(C)(C)C	3104.4	Semi standard non polar	33892256
6-O-Desmethyl-mycophenolic acid,2TBDMS,isomer #3	CC(=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C)=C2COC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CCC(=O)O	3168.3	Semi standard non polar	33892256
6-O-Desmethyl-mycophenolic acid,3TBDMS,isomer #1	CC(=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C)=C2COC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CCC(=O)O[Si](C)(C)C(C)(C)C	3428.4	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 - 6-O-Desmethyl-mycophenolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ea-1190000000-c0f5cb5448f716834ad3	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Desmethyl-mycophenolic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-4104790000-88b6dd1b7b4c2071e688	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Desmethyl-mycophenolic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Desmethyl-mycophenolic acid 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 - 6-O-Desmethyl-mycophenolic acid 10V, Positive-QTOF	splash10-000i-0092000000-b9194ed275a421a8a796	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyl-mycophenolic acid 20V, Positive-QTOF	splash10-03du-3490000000-1055c38862b60e2a5443	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyl-mycophenolic acid 40V, Positive-QTOF	splash10-0gb9-9730000000-4a3915b3ffac607615da	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyl-mycophenolic acid 10V, Negative-QTOF	splash10-0a4i-0069000000-e65af122fdd879e1678b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyl-mycophenolic acid 20V, Negative-QTOF	splash10-0a4r-1093000000-51d47e208eeac0ebf63b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyl-mycophenolic acid 40V, Negative-QTOF	splash10-0a4i-6390000000-964847eb7414adae072c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyl-mycophenolic acid 10V, Positive-QTOF	splash10-0a4m-0987000000-770c963837f490cc31b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyl-mycophenolic acid 20V, Positive-QTOF	splash10-052f-2970000000-12469430d1cdcd28a9db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyl-mycophenolic acid 40V, Positive-QTOF	splash10-0kbr-1910000000-7e35599874d5a204bc4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyl-mycophenolic acid 10V, Negative-QTOF	splash10-0a4i-0009000000-a4e78f227e456dc4b2b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyl-mycophenolic acid 20V, Negative-QTOF	splash10-0r29-1296000000-d3c43e0a118b2a36d397	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyl-mycophenolic acid 40V, Negative-QTOF	splash10-014m-9660000000-a251ab7239f20c6b7c70	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

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

57369640

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 6-O-Desmethyl-mycophenolic acid (HMDB0060788)

MOL for HMDB0060788 (6-O-Desmethyl-mycophenolic acid)

3D MOL for HMDB0060788 (6-O-Desmethyl-mycophenolic acid)

3D SDF for HMDB0060788 (6-O-Desmethyl-mycophenolic acid)

3D-SDF for HMDB0060788 (6-O-Desmethyl-mycophenolic acid)

PDB for HMDB0060788 (6-O-Desmethyl-mycophenolic acid)

3D PDB for HMDB0060788 (6-O-Desmethyl-mycophenolic acid)

SMILES for HMDB0060788 (6-O-Desmethyl-mycophenolic acid)

INCHI for HMDB0060788 (6-O-Desmethyl-mycophenolic acid)

Structure for HMDB0060788 (6-O-Desmethyl-mycophenolic acid)

3D Structure for HMDB0060788 (6-O-Desmethyl-mycophenolic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra