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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:01 UTC

HMDB ID

HMDB0015548

Secondary Accession Numbers

HMDB15548

Metabolite Identification

Common Name

Valganciclovir

Description

Valganciclovir hydrochloride (Valcyte, manufactured by Roche) is an antiviral medication used to treat cytomegalovirus infections. As the L-valyl ester of ganciclovir, it is actually a prodrug for ganciclovir. After oral administration, it is rapidly converted to ganciclovir by intestinal and hepatic esterases.

Structure

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

HMDB0015548
     RDKit          3D
Valganciclovir
 47 48  0  0  0  0  0  0  0  0999 V2000
   -4.3851   -0.3526   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    0.7411   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362    1.2540   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    0.3033    1.0482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5414    1.3602    2.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.1224    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    0.4063    2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -1.0877    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -1.5514    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -0.4462    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    0.1544   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -0.8460   -2.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -0.9625    0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.3335    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -0.7924    1.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -1.8063    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -2.0088    2.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -1.1123    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981   -0.8605    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808   -1.5292    1.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496    0.1328   -0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    0.8699   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394    1.9036   -1.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    0.6069   -0.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685   -0.3637    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -1.3469   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178   -0.3006   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -0.1564   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    1.6215   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4140    1.3353   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258    2.2636    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708    0.5932    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624   -0.5520    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    1.0863    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751    2.2418    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -2.3919   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -1.9796    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    0.3308    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    0.6497   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    0.9563   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -1.4969   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    0.7682    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.4885    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -2.3917    2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873    2.5137   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    2.0263   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    1.1606   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 15  1  0
 25 18  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  1
  5 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
M  END

1610
  Mrv0541 02231215352D          

 25 26  0  0  1  0            999 V2000
    6.0807   -0.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006    1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    1.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7589    1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132    3.0445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -2.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2715    2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642    2.4304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3370    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8224    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278    3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2079    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5 24  2  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
 13  7  1  1  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015548

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1

> <INCHI_KEY>
WPVFJKSGQUFQAP-GKAPJAKFSA-N

> <FORMULA>
C14H22N6O5

> <MOLECULAR_WEIGHT>
354.3617

> <EXACT_MASS>
354.165167844

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
34.88428417230294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.081859997862466

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.597971429050922

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.103862330035172

> <JCHEM_PKA_STRONGEST_BASIC>
7.360675744087066

> <JCHEM_POLAR_SURFACE_AREA>
167.08

> <JCHEM_REFRACTIVITY>
86.59660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valganciclovir

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015548
     RDKit          3D
Valganciclovir
 47 48  0  0  0  0  0  0  0  0999 V2000
   -4.3851   -0.3526   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    0.7411   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362    1.2540   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    0.3033    1.0482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5414    1.3602    2.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.1224    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    0.4063    2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -1.0877    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -1.5514    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -0.4462    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    0.1544   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -0.8460   -2.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -0.9625    0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.3335    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -0.7924    1.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -1.8063    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -2.0088    2.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -1.1123    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981   -0.8605    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808   -1.5292    1.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496    0.1328   -0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    0.8699   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394    1.9036   -1.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    0.6069   -0.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685   -0.3637    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -1.3469   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178   -0.3006   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -0.1564   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    1.6215   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4140    1.3353   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258    2.2636    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708    0.5932    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624   -0.5520    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    1.0863    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751    2.2418    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -2.3919   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -1.9796    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    0.3308    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    0.6497   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    0.9563   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -1.4969   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    0.7682    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.4885    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -2.3917    2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873    2.5137   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    2.0263   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    1.1606   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 15  1  0
 25 18  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  1
  5 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1610                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      11.351  -0.490   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      13.814   2.755   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.279   3.584   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.350   1.927   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       6.574  -6.591   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       9.365  -2.271   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      14.771   5.683   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       6.574  -1.970   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       9.365  -4.750   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       5.241  -4.280   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       3.907  -1.970   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      17.307   4.854   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.800   4.537   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.829   0.974   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.336   1.292   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.335   3.708   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.785   6.318   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.321   3.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.844  -0.808   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.801   2.120   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.908  -2.740   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.908  -4.280   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.264  -3.510   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.574  -5.050   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.241  -2.740   0.000  0.00  0.00           C+0
CONECT    1   14   19                                                       
CONECT    2   15   18                                                       
CONECT    3   20                                                            
CONECT    4   18                                                            
CONECT    5   24                                                            
CONECT    6   19   21   23                                                  
CONECT    7   13                                                            
CONECT    8   21   25                                                       
CONECT    9   22   23                                                       
CONECT   10   24   25                                                       
CONECT   11   25                                                            
CONECT   12   13   16   17                                                  
CONECT   13    7   12   18                                                  
CONECT   14    1   15   20                                                  
CONECT   15    2   14                                                       
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18    2    4   13                                                  
CONECT   19    1    6                                                       
CONECT   20    3   14                                                       
CONECT   21    6    8   22                                                  
CONECT   22    9   21   24                                                  
CONECT   23    6    9                                                       
CONECT   24    5   10   22                                                  
CONECT   25    8   10   11                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0015548
HETATM    1  C1  UNL     1      -4.385  -0.353  -1.343  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.610   0.741  -0.352  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.036   1.254  -0.384  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.319   0.303   1.048  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.541   1.360   2.014  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.880  -0.122   1.197  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.158   0.406   2.068  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.411  -1.088   0.358  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.094  -1.551   0.412  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.134  -0.446   0.128  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.322   0.154  -1.257  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.144  -0.846  -2.185  1.00  0.00           O  
HETATM   13  O4  UNL     1       1.179  -0.962   0.183  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.905  -0.334   1.164  1.00  0.00           C  
HETATM   15  N2  UNL     1       3.249  -0.792   1.292  1.00  0.00           N  
HETATM   16  C10 UNL     1       3.633  -1.806   2.100  1.00  0.00           C  
HETATM   17  N3  UNL     1       4.955  -2.009   2.009  1.00  0.00           N  
HETATM   18  C11 UNL     1       5.433  -1.112   1.128  1.00  0.00           C  
HETATM   19  C12 UNL     1       6.698  -0.861   0.651  1.00  0.00           C  
HETATM   20  O5  UNL     1       7.681  -1.529   1.036  1.00  0.00           O  
HETATM   21  N4  UNL     1       6.850   0.133  -0.248  1.00  0.00           N  
HETATM   22  C13 UNL     1       5.819   0.870  -0.683  1.00  0.00           C  
HETATM   23  N5  UNL     1       6.039   1.904  -1.632  1.00  0.00           N  
HETATM   24  N6  UNL     1       4.591   0.607  -0.204  1.00  0.00           N  
HETATM   25  C14 UNL     1       4.368  -0.364   0.690  1.00  0.00           C  
HETATM   26  H1  UNL     1      -4.390  -1.347  -0.849  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.218  -0.301  -2.091  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.469  -0.156  -1.906  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.967   1.622  -0.613  1.00  0.00           H  
HETATM   30  H5  UNL     1      -6.414   1.335  -1.408  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.026   2.264   0.062  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.671   0.593   0.218  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.962  -0.552   1.325  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.037   1.086   2.881  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.075   2.242   1.653  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.018  -2.392  -0.314  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.830  -1.980   1.405  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.207   0.331   0.903  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.301   0.650  -1.311  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.438   0.956  -1.393  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.514  -1.497  -1.818  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.871   0.768   0.953  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.379  -0.488   2.131  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.989  -2.392   2.743  1.00  0.00           H  
HETATM   45  H20 UNL     1       6.887   2.514  -1.483  1.00  0.00           H  
HETATM   46  H21 UNL     1       5.381   2.026  -2.420  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.761   1.161  -0.519  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5    6   33
CONECT    5   34   35
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   36   37
CONECT   10   11   13   38
CONECT   11   12   39   40
CONECT   12   41
CONECT   13   14
CONECT   14   15   42   43
CONECT   15   16   25
CONECT   16   17   17   44
CONECT   17   18
CONECT   18   19   25   25
CONECT   19   20   20   21
CONECT   21   22   22
CONECT   22   23   24
CONECT   23   45   46
CONECT   24   25   47
END

HMDB0015548
     RDKit          3D
Valganciclovir
 47 48  0  0  0  0  0  0  0  0999 V2000
   -4.3851   -0.3526   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    0.7411   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362    1.2540   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    0.3033    1.0482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5414    1.3602    2.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.1224    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    0.4063    2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -1.0877    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -1.5514    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -0.4462    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    0.1544   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -0.8460   -2.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -0.9625    0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.3335    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -0.7924    1.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -1.8063    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -2.0088    2.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -1.1123    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981   -0.8605    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808   -1.5292    1.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496    0.1328   -0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    0.8699   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394    1.9036   -1.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    0.6069   -0.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685   -0.3637    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -1.3469   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178   -0.3006   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -0.1564   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    1.6215   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4140    1.3353   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258    2.2636    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708    0.5932    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624   -0.5520    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    1.0863    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751    2.2418    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -2.3919   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -1.9796    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    0.3308    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    0.6497   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    0.9563   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -1.4969   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    0.7682    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.4885    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -2.3917    2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873    2.5137   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    2.0263   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    1.1606   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 15  1  0
 25 18  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  1
  5 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cymeval	HMDB
L-Valine, ester with ganciclovir	HMDB
Valganciclovir hydrochloride	HMDB
Ganciclovir L-valyl ester	HMDB
Valcyt	HMDB
Valcyte	HMDB

Chemical Formula

C₁₄H₂₂N₆O₅

Average Molecular Weight

354.3617

Monoisotopic Molecular Weight

354.165167844

IUPAC Name

2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate

Traditional Name

valganciclovir

CAS Registry Number

175865-60-8

SMILES

CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O

InChI Identifier

InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1

InChI Key

WPVFJKSGQUFQAP-GKAPJAKFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Valine or derivatives
Imidazopyrimidine
Purine
Fatty acid ester
Hydroxypyrimidine
Glycerolipid
Fatty acyl
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Carboxylic acid ester
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organonitrogen compound
Amine
Organic nitrogen compound
Primary aliphatic amine
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

purines (CHEBI:63635 )
L-valinyl ester (CHEBI:63635 )

Ontology

Physiological effect

Health effect

Diabetes mellitus type 2 (PMID: 30402908)
Non-alcoholic fatty liver disease (PMID: 26811286)
Parkinson's disease (PMID: 26811286)

Nervous system disorder

Central nervous system disorder

Alzheimer's Disease (PMID: 26811286)

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0284346)

golgi apparatus membrane (HMDB: HMDB0284346)
cell membrane (HMDB: HMDB0284346)

Cell

All cells and tissues (HMDB: HMDB0284346)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylethanolamine Biosynthesis (HMDB: HMDB0284346)

Cellular process

Autophagy (PMID: 26811286)

Biochemical process

Lipid transport (PMID: 26811286)

Role

Biological role

Nutrient

Nutrient (PMID: 26811286)

Industrial application

Pharmaceutical industry

Biomarker

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.79 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.79 g/L	ALOGPS
logP	-0.81	ALOGPS
logP	-1.1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	7.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	167.08 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	86.6 m³·mol⁻¹	ChemAxon
Polarizability	34.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	182.633	31661259
DarkChem	[M-H]-	181.111	31661259
DeepCCS	[M+H]+	179.125	30932474
DeepCCS	[M-H]-	176.767	30932474
DeepCCS	[M-2H]-	210.858	30932474
DeepCCS	[M+Na]+	186.255	30932474
AllCCS	[M+H]+	179.3	32859911
AllCCS	[M+H-H2O]+	176.7	32859911
AllCCS	[M+NH4]+	181.6	32859911
AllCCS	[M+Na]+	182.3	32859911
AllCCS	[M-H]-	181.3	32859911
AllCCS	[M+Na-2H]-	181.5	32859911
AllCCS	[M+HCOO]-	181.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valganciclovir	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O	3722.5	Standard polar	33892256
Valganciclovir	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O	2649.1	Standard non polar	33892256
Valganciclovir	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O	3339.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valganciclovir,1TMS,isomer #1	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O	3054.2	Semi standard non polar	33892256
Valganciclovir,1TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O	3049.8	Semi standard non polar	33892256
Valganciclovir,1TMS,isomer #3	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	3076.3	Semi standard non polar	33892256
Valganciclovir,1TMS,isomer #4	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	3095.3	Semi standard non polar	33892256
Valganciclovir,2TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O	2958.4	Semi standard non polar	33892256
Valganciclovir,2TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O	3019.5	Standard non polar	33892256
Valganciclovir,2TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O	4961.6	Standard polar	33892256
Valganciclovir,2TMS,isomer #2	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	3009.2	Semi standard non polar	33892256
Valganciclovir,2TMS,isomer #2	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	3168.4	Standard non polar	33892256
Valganciclovir,2TMS,isomer #2	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	5415.6	Standard polar	33892256
Valganciclovir,2TMS,isomer #3	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	3032.3	Semi standard non polar	33892256
Valganciclovir,2TMS,isomer #3	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	3118.7	Standard non polar	33892256
Valganciclovir,2TMS,isomer #3	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	5518.8	Standard polar	33892256
Valganciclovir,2TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	3029.1	Semi standard non polar	33892256
Valganciclovir,2TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	3064.5	Standard non polar	33892256
Valganciclovir,2TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	5049.2	Standard polar	33892256
Valganciclovir,2TMS,isomer #5	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3134.7	Semi standard non polar	33892256
Valganciclovir,2TMS,isomer #5	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3098.0	Standard non polar	33892256
Valganciclovir,2TMS,isomer #5	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	5064.8	Standard polar	33892256
Valganciclovir,2TMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	3049.5	Semi standard non polar	33892256
Valganciclovir,2TMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	2996.1	Standard non polar	33892256
Valganciclovir,2TMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	5054.2	Standard polar	33892256
Valganciclovir,2TMS,isomer #7	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3027.5	Semi standard non polar	33892256
Valganciclovir,2TMS,isomer #7	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3226.9	Standard non polar	33892256
Valganciclovir,2TMS,isomer #7	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	5355.6	Standard polar	33892256
Valganciclovir,2TMS,isomer #8	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	3070.5	Semi standard non polar	33892256
Valganciclovir,2TMS,isomer #8	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	3166.8	Standard non polar	33892256
Valganciclovir,2TMS,isomer #8	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	5331.9	Standard polar	33892256
Valganciclovir,3TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	2996.3	Semi standard non polar	33892256
Valganciclovir,3TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	3071.5	Standard non polar	33892256
Valganciclovir,3TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	4586.9	Standard polar	33892256
Valganciclovir,3TMS,isomer #10	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3092.7	Semi standard non polar	33892256
Valganciclovir,3TMS,isomer #10	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3266.1	Standard non polar	33892256
Valganciclovir,3TMS,isomer #10	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4950.5	Standard polar	33892256
Valganciclovir,3TMS,isomer #2	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3097.3	Semi standard non polar	33892256
Valganciclovir,3TMS,isomer #2	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3134.1	Standard non polar	33892256
Valganciclovir,3TMS,isomer #2	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	4734.3	Standard polar	33892256
Valganciclovir,3TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	2998.7	Semi standard non polar	33892256
Valganciclovir,3TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	3016.2	Standard non polar	33892256
Valganciclovir,3TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	4768.0	Standard polar	33892256
Valganciclovir,3TMS,isomer #4	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3004.4	Semi standard non polar	33892256
Valganciclovir,3TMS,isomer #4	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3256.4	Standard non polar	33892256
Valganciclovir,3TMS,isomer #4	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4991.7	Standard polar	33892256
Valganciclovir,3TMS,isomer #5	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	3038.5	Semi standard non polar	33892256
Valganciclovir,3TMS,isomer #5	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	3181.2	Standard non polar	33892256
Valganciclovir,3TMS,isomer #5	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	5010.5	Standard polar	33892256
Valganciclovir,3TMS,isomer #6	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3179.0	Semi standard non polar	33892256
Valganciclovir,3TMS,isomer #6	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3173.3	Standard non polar	33892256
Valganciclovir,3TMS,isomer #6	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	4652.6	Standard polar	33892256
Valganciclovir,3TMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3027.2	Semi standard non polar	33892256
Valganciclovir,3TMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3157.4	Standard non polar	33892256
Valganciclovir,3TMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4478.2	Standard polar	33892256
Valganciclovir,3TMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	3070.2	Semi standard non polar	33892256
Valganciclovir,3TMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	3081.9	Standard non polar	33892256
Valganciclovir,3TMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	4533.7	Standard polar	33892256
Valganciclovir,3TMS,isomer #9	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3216.1	Semi standard non polar	33892256
Valganciclovir,3TMS,isomer #9	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3119.0	Standard non polar	33892256
Valganciclovir,3TMS,isomer #9	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	4838.5	Standard polar	33892256
Valganciclovir,4TMS,isomer #1	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3192.0	Semi standard non polar	33892256
Valganciclovir,4TMS,isomer #1	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3181.7	Standard non polar	33892256
Valganciclovir,4TMS,isomer #1	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	4263.8	Standard polar	33892256
Valganciclovir,4TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3036.4	Semi standard non polar	33892256
Valganciclovir,4TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3164.9	Standard non polar	33892256
Valganciclovir,4TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4091.5	Standard polar	33892256
Valganciclovir,4TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	3063.3	Semi standard non polar	33892256
Valganciclovir,4TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	3085.9	Standard non polar	33892256
Valganciclovir,4TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	4138.4	Standard polar	33892256
Valganciclovir,4TMS,isomer #4	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3222.9	Semi standard non polar	33892256
Valganciclovir,4TMS,isomer #4	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3143.0	Standard non polar	33892256
Valganciclovir,4TMS,isomer #4	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	4591.4	Standard polar	33892256
Valganciclovir,4TMS,isomer #5	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3090.1	Semi standard non polar	33892256
Valganciclovir,4TMS,isomer #5	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3296.8	Standard non polar	33892256
Valganciclovir,4TMS,isomer #5	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4651.5	Standard polar	33892256
Valganciclovir,4TMS,isomer #6	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3221.6	Semi standard non polar	33892256
Valganciclovir,4TMS,isomer #6	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3282.7	Standard non polar	33892256
Valganciclovir,4TMS,isomer #6	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	4161.1	Standard polar	33892256
Valganciclovir,4TMS,isomer #7	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3265.8	Semi standard non polar	33892256
Valganciclovir,4TMS,isomer #7	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3206.8	Standard non polar	33892256
Valganciclovir,4TMS,isomer #7	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	4223.1	Standard polar	33892256
Valganciclovir,4TMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3124.2	Semi standard non polar	33892256
Valganciclovir,4TMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3192.5	Standard non polar	33892256
Valganciclovir,4TMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4067.8	Standard polar	33892256
Valganciclovir,5TMS,isomer #1	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3270.6	Semi standard non polar	33892256
Valganciclovir,5TMS,isomer #1	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3290.9	Standard non polar	33892256
Valganciclovir,5TMS,isomer #1	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3837.6	Standard polar	33892256
Valganciclovir,5TMS,isomer #2	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3300.6	Semi standard non polar	33892256
Valganciclovir,5TMS,isomer #2	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3206.6	Standard non polar	33892256
Valganciclovir,5TMS,isomer #2	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3897.6	Standard polar	33892256
Valganciclovir,5TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3135.2	Semi standard non polar	33892256
Valganciclovir,5TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3195.9	Standard non polar	33892256
Valganciclovir,5TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3749.7	Standard polar	33892256
Valganciclovir,5TMS,isomer #4	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3342.9	Semi standard non polar	33892256
Valganciclovir,5TMS,isomer #4	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3331.8	Standard non polar	33892256
Valganciclovir,5TMS,isomer #4	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3815.8	Standard polar	33892256
Valganciclovir,6TMS,isomer #1	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3393.5	Semi standard non polar	33892256
Valganciclovir,6TMS,isomer #1	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3323.5	Standard non polar	33892256
Valganciclovir,6TMS,isomer #1	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3539.9	Standard polar	33892256
Valganciclovir,1TBDMS,isomer #1	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O	3268.5	Semi standard non polar	33892256
Valganciclovir,1TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O	3256.7	Semi standard non polar	33892256
Valganciclovir,1TBDMS,isomer #3	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	3246.6	Semi standard non polar	33892256
Valganciclovir,1TBDMS,isomer #4	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	3238.8	Semi standard non polar	33892256
Valganciclovir,2TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O	3380.8	Semi standard non polar	33892256
Valganciclovir,2TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O	3366.9	Standard non polar	33892256
Valganciclovir,2TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O	4871.1	Standard polar	33892256
Valganciclovir,2TBDMS,isomer #2	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	3401.4	Semi standard non polar	33892256
Valganciclovir,2TBDMS,isomer #2	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	3539.0	Standard non polar	33892256
Valganciclovir,2TBDMS,isomer #2	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	5246.1	Standard polar	33892256
Valganciclovir,2TBDMS,isomer #3	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	3405.0	Semi standard non polar	33892256
Valganciclovir,2TBDMS,isomer #3	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	3507.3	Standard non polar	33892256
Valganciclovir,2TBDMS,isomer #3	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	5376.8	Standard polar	33892256
Valganciclovir,2TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	3403.2	Semi standard non polar	33892256
Valganciclovir,2TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	3404.4	Standard non polar	33892256
Valganciclovir,2TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	4856.9	Standard polar	33892256
Valganciclovir,2TBDMS,isomer #5	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3526.9	Semi standard non polar	33892256
Valganciclovir,2TBDMS,isomer #5	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3411.3	Standard non polar	33892256
Valganciclovir,2TBDMS,isomer #5	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4909.1	Standard polar	33892256
Valganciclovir,2TBDMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	3425.0	Semi standard non polar	33892256
Valganciclovir,2TBDMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	3348.9	Standard non polar	33892256
Valganciclovir,2TBDMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	4897.5	Standard polar	33892256
Valganciclovir,2TBDMS,isomer #7	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3410.0	Semi standard non polar	33892256
Valganciclovir,2TBDMS,isomer #7	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3567.5	Standard non polar	33892256
Valganciclovir,2TBDMS,isomer #7	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	5127.5	Standard polar	33892256
Valganciclovir,2TBDMS,isomer #8	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3434.5	Semi standard non polar	33892256
Valganciclovir,2TBDMS,isomer #8	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3533.3	Standard non polar	33892256
Valganciclovir,2TBDMS,isomer #8	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	5124.3	Standard polar	33892256
Valganciclovir,3TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	3589.3	Semi standard non polar	33892256
Valganciclovir,3TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	3593.2	Standard non polar	33892256
Valganciclovir,3TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	4517.8	Standard polar	33892256
Valganciclovir,3TBDMS,isomer #10	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3623.6	Semi standard non polar	33892256
Valganciclovir,3TBDMS,isomer #10	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3768.9	Standard non polar	33892256
Valganciclovir,3TBDMS,isomer #10	CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	4769.8	Standard polar	33892256
Valganciclovir,3TBDMS,isomer #2	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3664.2	Semi standard non polar	33892256
Valganciclovir,3TBDMS,isomer #2	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3601.5	Standard non polar	33892256
Valganciclovir,3TBDMS,isomer #2	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4640.8	Standard polar	33892256
Valganciclovir,3TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	3591.3	Semi standard non polar	33892256
Valganciclovir,3TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	3532.0	Standard non polar	33892256
Valganciclovir,3TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	4687.2	Standard polar	33892256
Valganciclovir,3TBDMS,isomer #4	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3567.2	Semi standard non polar	33892256
Valganciclovir,3TBDMS,isomer #4	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3773.1	Standard non polar	33892256
Valganciclovir,3TBDMS,isomer #4	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	4832.4	Standard polar	33892256
Valganciclovir,3TBDMS,isomer #5	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3603.0	Semi standard non polar	33892256
Valganciclovir,3TBDMS,isomer #5	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3726.2	Standard non polar	33892256
Valganciclovir,3TBDMS,isomer #5	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	4875.7	Standard polar	33892256
Valganciclovir,3TBDMS,isomer #6	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3728.0	Semi standard non polar	33892256
Valganciclovir,3TBDMS,isomer #6	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3656.5	Standard non polar	33892256
Valganciclovir,3TBDMS,isomer #6	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4560.0	Standard polar	33892256
Valganciclovir,3TBDMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3599.3	Semi standard non polar	33892256
Valganciclovir,3TBDMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3651.0	Standard non polar	33892256
Valganciclovir,3TBDMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	4417.9	Standard polar	33892256
Valganciclovir,3TBDMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3624.3	Semi standard non polar	33892256
Valganciclovir,3TBDMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3596.8	Standard non polar	33892256
Valganciclovir,3TBDMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	4436.5	Standard polar	33892256
Valganciclovir,3TBDMS,isomer #9	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3785.8	Semi standard non polar	33892256
Valganciclovir,3TBDMS,isomer #9	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3604.3	Standard non polar	33892256
Valganciclovir,3TBDMS,isomer #9	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4704.4	Standard polar	33892256
Valganciclovir,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3914.8	Semi standard non polar	33892256
Valganciclovir,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3826.5	Standard non polar	33892256
Valganciclovir,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4332.1	Standard polar	33892256
Valganciclovir,4TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3762.5	Semi standard non polar	33892256
Valganciclovir,4TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3812.3	Standard non polar	33892256
Valganciclovir,4TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	4214.3	Standard polar	33892256
Valganciclovir,4TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3792.5	Semi standard non polar	33892256
Valganciclovir,4TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3750.6	Standard non polar	33892256
Valganciclovir,4TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	4242.1	Standard polar	33892256
Valganciclovir,4TBDMS,isomer #4	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3954.5	Semi standard non polar	33892256
Valganciclovir,4TBDMS,isomer #4	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3761.8	Standard non polar	33892256
Valganciclovir,4TBDMS,isomer #4	CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4562.5	Standard polar	33892256
Valganciclovir,4TBDMS,isomer #5	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3799.5	Semi standard non polar	33892256
Valganciclovir,4TBDMS,isomer #5	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3924.2	Standard non polar	33892256
Valganciclovir,4TBDMS,isomer #5	CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	4594.4	Standard polar	33892256
Valganciclovir,4TBDMS,isomer #6	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3932.9	Semi standard non polar	33892256
Valganciclovir,4TBDMS,isomer #6	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3906.2	Standard non polar	33892256
Valganciclovir,4TBDMS,isomer #6	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4228.9	Standard polar	33892256
Valganciclovir,4TBDMS,isomer #7	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3963.6	Semi standard non polar	33892256
Valganciclovir,4TBDMS,isomer #7	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3836.3	Standard non polar	33892256
Valganciclovir,4TBDMS,isomer #7	CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4270.1	Standard polar	33892256
Valganciclovir,4TBDMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3819.1	Semi standard non polar	33892256
Valganciclovir,4TBDMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3813.9	Standard non polar	33892256
Valganciclovir,4TBDMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	4179.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valganciclovir GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9210000000-7814b1e788cead64bf3d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valganciclovir GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-4920000000-39a0c8dddb4a9a5237d2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valganciclovir GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valganciclovir 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Valganciclovir LC-ESI-QFT , negative-QTOF	splash10-0udi-0239000000-850143c9c0e2faa19d0f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Valganciclovir LC-ESI-QFT , negative-QTOF	splash10-0gbi-0930000000-c4c88d5b9acc354dad95	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Valganciclovir LC-ESI-QFT , negative-QTOF	splash10-0gb9-0900000000-6c74a9e70b949b0b1a00	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Valganciclovir LC-ESI-QFT , negative-QTOF	splash10-0159-0900000000-a71a2b4b1f37329ca7f0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Valganciclovir LC-ESI-QFT , negative-QTOF	splash10-0159-1900000000-58d3e9baef3c5fcd5255	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Valganciclovir LC-ESI-QFT , negative-QTOF	splash10-0159-4900000000-dc9a9c630ba915c7aec2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Valganciclovir 30V, Negative-QTOF	splash10-0gbi-0930000000-5bc3e2e5961b2a0649a4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Valganciclovir 45V, Negative-QTOF	splash10-0gb9-0900000000-baa1df8c2ee01c4591f4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Valganciclovir 15V, Negative-QTOF	splash10-0udi-0139000000-caefec9718c9e55a346e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Valganciclovir 75V, Negative-QTOF	splash10-0159-1900000000-732e8796d03d571c49d6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Valganciclovir 60V, Negative-QTOF	splash10-0159-0900000000-a0e7f92bd595e50962e0	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valganciclovir 10V, Positive-QTOF	splash10-0udi-1912000000-2bd19f3709f02665ad8e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valganciclovir 20V, Positive-QTOF	splash10-0udi-2900000000-c8056e59e2aa8898744d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valganciclovir 40V, Positive-QTOF	splash10-0udi-2900000000-47869aad09276499eda2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valganciclovir 10V, Negative-QTOF	splash10-0uxs-5925000000-94a72c762ac8227937e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valganciclovir 20V, Negative-QTOF	splash10-014i-4921000000-1bf02417e51260e937c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valganciclovir 40V, Negative-QTOF	splash10-1000-5900000000-296ec2b273e26db63d18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valganciclovir 10V, Positive-QTOF	splash10-0pb9-0619000000-ef191f657539c52d0442	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valganciclovir 20V, Positive-QTOF	splash10-0udi-1922000000-f03db4857d331c45f982	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valganciclovir 40V, Positive-QTOF	splash10-0pbi-5900000000-915eee31061ba8883dd4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valganciclovir 10V, Negative-QTOF	splash10-0wmi-1934000000-199dbb9b7513f030e410	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valganciclovir 20V, Negative-QTOF	splash10-0cka-5940000000-9623997bf28655505366	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valganciclovir 40V, Negative-QTOF	splash10-00di-9400000000-ae6439291e2f54d37c64	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01610	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01610	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01610

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Valganciclovir

METLIN ID

Not Available

PubChem Compound

64147

PDB ID

Not Available

ChEBI ID

63635

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

Umapathy NS, Ganapathy V, Ganapathy ME: Transport of amino acid esters and the amino-acid-based prodrug valganciclovir by the amino acid transporter ATB(0,+). Pharm Res. 2004 Jul;21(7):1303-10. [PubMed:15290873 ]

Showing metabocard for Valganciclovir (HMDB0015548)

MOL for HMDB0015548 (Valganciclovir)

3D MOL for HMDB0015548 (Valganciclovir)

3D SDF for HMDB0015548 (Valganciclovir)

3D-SDF for HMDB0015548 (Valganciclovir)

PDB for HMDB0015548 (Valganciclovir)

3D PDB for HMDB0015548 (Valganciclovir)

SMILES for HMDB0015548 (Valganciclovir)

INCHI for HMDB0015548 (Valganciclovir)

Structure for HMDB0015548 (Valganciclovir)

3D Structure for HMDB0015548 (Valganciclovir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra