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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References transporters (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:43 UTC

HMDB ID

HMDB0014716

Secondary Accession Numbers

HMDB14716

Metabolite Identification

Common Name

Valaciclovir

Description

Valaciclovir, also known as valtrex or L-valylacyclovir, belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Valaciclovir is a very strong basic compound (based on its pKa). Valaciclovir is a potentially toxic compound. Valaciclovir was patented in 1987 and came into medical use in 1995. In the United States the wholesale cost of this amount is about US$2.80. Infrequent adverse effects (0.1–1% of patients) include: agitation, vertigo, confusion, dizziness, edema, arthralgia, sore throat, constipation, abdominal pain, rash, weakness and/or renal impairment.

Structure

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

HMDB0014716
     RDKit          3D
Valaciclovir
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.3294   -0.0700    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -0.1861    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260    0.2112   -1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    0.6025    1.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2382    1.9999    1.1782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    0.3967    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    1.3476    0.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -0.8979    0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -1.2623    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -0.7164    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -1.0704    0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -0.6133   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -1.0732   -0.6235 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -2.2376   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -2.2887   -1.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -1.1438   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7442   -0.6734   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268   -1.3878   -0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561    0.5280    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    1.2544    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    2.5316    1.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    0.8087    0.3184 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635   -0.4015   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819   -1.0425    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8769    0.6759    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    0.2475    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960   -1.2563    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722    0.6394   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868   -0.6530   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    0.9280   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    0.2041    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    2.4363    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    2.3344    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -2.3727    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -0.9101   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -1.1307    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.4011    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    0.4946   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -1.0320   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -2.9804   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767    3.2888    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    2.7066    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    1.3626    0.5483 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
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 13  1  0
 23 16  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  1
  5 32  1  0
  5 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
M  END

577
  Mrv0541 02231214472D          

 23 24  0  0  1  0            999 V2000
    7.4006    1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -0.2624    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
    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
    4.2365   -1.4681    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
    7.1443    0.6919    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
    6.3370    0.5217    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 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
 12  6  1  1  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014716

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1

> <INCHI_KEY>
HDOVUKNUBWVHOX-QMMMGPOBSA-N

> <FORMULA>
C13H20N6O4

> <MOLECULAR_WEIGHT>
324.3357

> <EXACT_MASS>
324.154603158

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
31.962620437502157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-0.4515211673024856

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.103872742361135

> <JCHEM_PKA_STRONGEST_BASIC>
7.360683231885472

> <JCHEM_POLAR_SURFACE_AREA>
146.85

> <JCHEM_REFRACTIVITY>
80.6341

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valtrex

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014716
     RDKit          3D
Valaciclovir
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.3294   -0.0700    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -0.1861    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260    0.2112   -1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    0.6025    1.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2382    1.9999    1.1782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    0.3967    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    1.3476    0.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -0.8979    0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -1.2623    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -0.7164    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -1.0704    0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -0.6133   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -1.0732   -0.6235 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -2.2376   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -2.2887   -1.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -1.1438   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7442   -0.6734   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268   -1.3878   -0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561    0.5280    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    1.2544    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    2.5316    1.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    0.8087    0.3184 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635   -0.4015   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819   -1.0425    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8769    0.6759    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    0.2475    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960   -1.2563    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722    0.6394   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868   -0.6530   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    0.9280   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    0.2041    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    2.4363    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    2.3344    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -2.3727    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -0.9101   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -1.1307    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.4011    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    0.4946   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -1.0320   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -2.9804   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767    3.2888    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    2.7066    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    1.3626    0.5483 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
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 13  1  0
 23 16  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  1
  5 32  1  0
  5 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 577                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      13.814   2.755   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      11.351  -0.490   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      16.350   1.927   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.574  -6.591   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       9.365  -2.271   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      14.771   5.683   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       6.574  -1.970   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       9.365  -4.750   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       5.241  -4.280   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.907  -1.970   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.307   4.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.800   4.537   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.335   3.708   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.785   6.318   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.321   3.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.908  -2.740   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.844  -0.808   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.336   1.292   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.908  -4.280   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.829   0.974   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.264  -3.510   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.574  -5.050   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.241  -2.740   0.000  0.00  0.00           C+0
CONECT    1   15   18                                                       
CONECT    2   17   20                                                       
CONECT    3   15                                                            
CONECT    4   22                                                            
CONECT    5   16   17   21                                                  
CONECT    6   12                                                            
CONECT    7   16   23                                                       
CONECT    8   19   21                                                       
CONECT    9   22   23                                                       
CONECT   10   23                                                            
CONECT   11   12   13   14                                                  
CONECT   12    6   11   15                                                  
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    1    3   12                                                  
CONECT   16    5    7   19                                                  
CONECT   17    2    5                                                       
CONECT   18    1   20                                                       
CONECT   19    8   16   22                                                  
CONECT   20    2   18                                                       
CONECT   21    5    8                                                       
CONECT   22    4    9   19                                                  
CONECT   23    7    9   10                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0014716
HETATM    1  C1  UNL     1      -6.329  -0.070   0.661  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.899  -0.186   0.254  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.726   0.211  -1.196  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.970   0.602   1.150  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.238   2.000   1.178  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.549   0.397   0.696  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.803   1.348   0.412  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.085  -0.898   0.599  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.796  -1.262   0.199  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.219  -0.716   1.143  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.487  -1.070   0.776  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.872  -0.613  -0.459  1.00  0.00           C  
HETATM   13  N2  UNL     1       3.273  -1.073  -0.624  1.00  0.00           N  
HETATM   14  C9  UNL     1       3.674  -2.238  -1.161  1.00  0.00           C  
HETATM   15  N3  UNL     1       5.014  -2.289  -1.133  1.00  0.00           N  
HETATM   16  C10 UNL     1       5.478  -1.144  -0.572  1.00  0.00           C  
HETATM   17  C11 UNL     1       6.744  -0.673  -0.299  1.00  0.00           C  
HETATM   18  O4  UNL     1       7.727  -1.388  -0.600  1.00  0.00           O  
HETATM   19  N4  UNL     1       6.856   0.528   0.276  1.00  0.00           N  
HETATM   20  C12 UNL     1       5.756   1.254   0.578  1.00  0.00           C  
HETATM   21  N5  UNL     1       5.925   2.532   1.191  1.00  0.00           N  
HETATM   22  N6  UNL     1       4.514   0.809   0.318  1.00  0.00           N  
HETATM   23  C13 UNL     1       4.363  -0.402  -0.262  1.00  0.00           C  
HETATM   24  H1  UNL     1      -6.882  -1.042   0.538  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.877   0.676   0.049  1.00  0.00           H  
HETATM   26  H3  UNL     1      -6.442   0.247   1.715  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.596  -1.256   0.320  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.672   0.639  -1.597  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.487  -0.653  -1.851  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.875   0.928  -1.315  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.019   0.204   2.182  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.406   2.436   0.259  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.819   2.334   1.951  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.754  -2.373   0.150  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.612  -0.910  -0.857  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.046  -1.131   2.170  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.108   0.401   1.223  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.880   0.495  -0.502  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.276  -1.032  -1.303  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.986  -2.980  -1.541  1.00  0.00           H  
HETATM   41  H18 UNL     1       6.377   3.289   0.653  1.00  0.00           H  
HETATM   42  H19 UNL     1       5.603   2.707   2.160  1.00  0.00           H  
HETATM   43  H20 UNL     1       3.658   1.363   0.548  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28   29   30
CONECT    4    5    6   31
CONECT    5   32   33
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12
CONECT   12   13   38   39
CONECT   13   14   23
CONECT   14   15   15   40
CONECT   15   16
CONECT   16   17   23   23
CONECT   17   18   18   19
CONECT   19   20   20
CONECT   20   21   22
CONECT   21   41   42
CONECT   22   23   43
END

HMDB0014716
     RDKit          3D
Valaciclovir
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.3294   -0.0700    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -0.1861    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260    0.2112   -1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    0.6025    1.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2382    1.9999    1.1782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    0.3967    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    1.3476    0.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -0.8979    0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -1.2623    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -0.7164    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -1.0704    0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -0.6133   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -1.0732   -0.6235 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -2.2376   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -2.2887   -1.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -1.1438   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7442   -0.6734   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268   -1.3878   -0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561    0.5280    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    1.2544    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    2.5316    1.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    0.8087    0.3184 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635   -0.4015   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819   -1.0425    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8769    0.6759    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    0.2475    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960   -1.2563    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722    0.6394   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868   -0.6530   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    0.9280   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    0.2041    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    2.4363    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    2.3344    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -2.3727    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -0.9101   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -1.1307    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.4011    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    0.4946   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -1.0320   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -2.9804   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767    3.2888    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    2.7066    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    1.3626    0.5483 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
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 13  1  0
 23 16  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  1
  5 32  1  0
  5 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Valine ester with 9-((2-hydroxyethoxy)methyl)guanine	ChEBI
L-Valine, 2-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)ethyl ester	ChEBI
Valacyclovir	Kegg
Valtrex	Kegg
Valacyclover hydrochloric	HMDB
Valacyclovir hydrochloride	HMDB
Valacyclovir, (D)-isomer	HMDB
Valacyclovir, (L)-isomer	HMDB
2-((2-Amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)ethyl L-valinate	HMDB
Valacyclovir hydrochloride, (DL)-isomer	HMDB
Valacyclovir, X-hydrochloride, (D)-isomer	HMDB
Valacyclovir, X-hydrochloride, (DL)-isomer	HMDB
L-Valylacyclovir	HMDB
Acyclovir, L-valyl ester	HMDB
Valacyclovir, (DL)-isomer	HMDB
Valaciclovir	MeSH

Chemical Formula

C₁₃H₂₀N₆O₄

Average Molecular Weight

324.3357

Monoisotopic Molecular Weight

324.154603158

IUPAC Name

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

Traditional Name

valtrex

CAS Registry Number

124832-27-5

SMILES

CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O

InChI Identifier

InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1

InChI Key

HDOVUKNUBWVHOX-QMMMGPOBSA-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
6-oxopurine
Hypoxanthine
Imidazopyrimidine
Purine
Aminopyrimidine
Pyrimidone
Fatty acid ester
N-substituted imidazole
Pyrimidine
Fatty acyl
Azole
Heteroaromatic compound
Vinylogous amide
Imidazole
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organooxygen compound
Primary amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Amine
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

L-valinyl ester (CHEBI:35854 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0014716)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.55 g/L	Not Available
LogP	-0.3	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.55 g/L	ALOGPS
logP	-0.84	ALOGPS
logP	-0.45	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	7.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	146.85 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	80.63 m³·mol⁻¹	ChemAxon
Polarizability	31.96 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]+	176.579	31661259
DarkChem	[M-H]-	172.284	31661259
DeepCCS	[M+H]+	167.608	30932474
DeepCCS	[M-H]-	165.25	30932474
DeepCCS	[M-2H]-	198.713	30932474
DeepCCS	[M+Na]+	173.94	30932474
AllCCS	[M+H]+	172.6	32859911
AllCCS	[M+H-H2O]+	169.7	32859911
AllCCS	[M+NH4]+	175.2	32859911
AllCCS	[M+Na]+	176.0	32859911
AllCCS	[M-H]-	175.6	32859911
AllCCS	[M+Na-2H]-	175.7	32859911
AllCCS	[M+HCOO]-	176.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.4 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9945 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.7 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	176.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	668.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	218.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	52.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	147.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	48.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	321.9 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	294.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	734.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	645.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	134.1 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	794.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	169.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	188.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	586.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	394.6 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	351.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valaciclovir	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O	3527.6	Standard polar	33892256
Valaciclovir	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O	2674.8	Standard non polar	33892256
Valaciclovir	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O	3098.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valaciclovir,1TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N)=NC2=O	2840.2	Semi standard non polar	33892256
Valaciclovir,1TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N)=NC2=O	2829.3	Standard non polar	33892256
Valaciclovir,1TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N)=NC2=O	4897.6	Standard polar	33892256
Valaciclovir,1TMS,isomer #2	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	2873.0	Semi standard non polar	33892256
Valaciclovir,1TMS,isomer #2	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	3022.2	Standard non polar	33892256
Valaciclovir,1TMS,isomer #2	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	5316.5	Standard polar	33892256
Valaciclovir,1TMS,isomer #3	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	2882.3	Semi standard non polar	33892256
Valaciclovir,1TMS,isomer #3	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	2976.1	Standard non polar	33892256
Valaciclovir,1TMS,isomer #3	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	5358.7	Standard polar	33892256
Valaciclovir,2TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	2831.2	Semi standard non polar	33892256
Valaciclovir,2TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	2884.8	Standard non polar	33892256
Valaciclovir,2TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O	4564.1	Standard polar	33892256
Valaciclovir,2TMS,isomer #2	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	2914.1	Semi standard non polar	33892256
Valaciclovir,2TMS,isomer #2	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	2962.4	Standard non polar	33892256
Valaciclovir,2TMS,isomer #2	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	4643.8	Standard polar	33892256
Valaciclovir,2TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	2832.0	Semi standard non polar	33892256
Valaciclovir,2TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	2825.9	Standard non polar	33892256
Valaciclovir,2TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O	4632.2	Standard polar	33892256
Valaciclovir,2TMS,isomer #4	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2826.6	Semi standard non polar	33892256
Valaciclovir,2TMS,isomer #4	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3094.3	Standard non polar	33892256
Valaciclovir,2TMS,isomer #4	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4923.7	Standard polar	33892256
Valaciclovir,2TMS,isomer #5	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2847.1	Semi standard non polar	33892256
Valaciclovir,2TMS,isomer #5	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	3023.2	Standard non polar	33892256
Valaciclovir,2TMS,isomer #5	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	4903.6	Standard polar	33892256
Valaciclovir,3TMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	2981.8	Semi standard non polar	33892256
Valaciclovir,3TMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	2994.9	Standard non polar	33892256
Valaciclovir,3TMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	4213.3	Standard polar	33892256
Valaciclovir,3TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2834.2	Semi standard non polar	33892256
Valaciclovir,3TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2972.8	Standard non polar	33892256
Valaciclovir,3TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4038.0	Standard polar	33892256
Valaciclovir,3TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2866.6	Semi standard non polar	33892256
Valaciclovir,3TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	2887.2	Standard non polar	33892256
Valaciclovir,3TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O	4074.9	Standard polar	33892256
Valaciclovir,3TMS,isomer #4	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3022.8	Semi standard non polar	33892256
Valaciclovir,3TMS,isomer #4	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	2954.3	Standard non polar	33892256
Valaciclovir,3TMS,isomer #4	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	4444.8	Standard polar	33892256
Valaciclovir,3TMS,isomer #5	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2879.0	Semi standard non polar	33892256
Valaciclovir,3TMS,isomer #5	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3115.7	Standard non polar	33892256
Valaciclovir,3TMS,isomer #5	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4550.3	Standard polar	33892256
Valaciclovir,4TMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3041.3	Semi standard non polar	33892256
Valaciclovir,4TMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3112.3	Standard non polar	33892256
Valaciclovir,4TMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3750.3	Standard polar	33892256
Valaciclovir,4TMS,isomer #2	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3078.9	Semi standard non polar	33892256
Valaciclovir,4TMS,isomer #2	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3019.3	Standard non polar	33892256
Valaciclovir,4TMS,isomer #2	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C	3794.3	Standard polar	33892256
Valaciclovir,4TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	2928.1	Semi standard non polar	33892256
Valaciclovir,4TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3002.6	Standard non polar	33892256
Valaciclovir,4TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	3644.9	Standard polar	33892256
Valaciclovir,5TMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=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	3161.6	Semi standard non polar	33892256
Valaciclovir,5TMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=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	3142.1	Standard non polar	33892256
Valaciclovir,5TMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=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	3414.3	Standard polar	33892256
Valaciclovir,1TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N)=NC2=O	3035.2	Semi standard non polar	33892256
Valaciclovir,1TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N)=NC2=O	3023.0	Standard non polar	33892256
Valaciclovir,1TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N)=NC2=O	4817.0	Standard polar	33892256
Valaciclovir,1TBDMS,isomer #2	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	3040.0	Semi standard non polar	33892256
Valaciclovir,1TBDMS,isomer #2	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	3222.4	Standard non polar	33892256
Valaciclovir,1TBDMS,isomer #2	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	5204.2	Standard polar	33892256
Valaciclovir,1TBDMS,isomer #3	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	3023.1	Semi standard non polar	33892256
Valaciclovir,1TBDMS,isomer #3	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	3158.9	Standard non polar	33892256
Valaciclovir,1TBDMS,isomer #3	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	5240.6	Standard polar	33892256
Valaciclovir,2TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	3192.9	Semi standard non polar	33892256
Valaciclovir,2TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	3254.2	Standard non polar	33892256
Valaciclovir,2TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O	4409.2	Standard polar	33892256
Valaciclovir,2TBDMS,isomer #2	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3291.4	Semi standard non polar	33892256
Valaciclovir,2TBDMS,isomer #2	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3300.0	Standard non polar	33892256
Valaciclovir,2TBDMS,isomer #2	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4524.3	Standard polar	33892256
Valaciclovir,2TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	3199.2	Semi standard non polar	33892256
Valaciclovir,2TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	3197.5	Standard non polar	33892256
Valaciclovir,2TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	4513.2	Standard polar	33892256
Valaciclovir,2TBDMS,isomer #4	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3180.9	Semi standard non polar	33892256
Valaciclovir,2TBDMS,isomer #4	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3457.1	Standard non polar	33892256
Valaciclovir,2TBDMS,isomer #4	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	4744.0	Standard polar	33892256
Valaciclovir,2TBDMS,isomer #5	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3217.4	Semi standard non polar	33892256
Valaciclovir,2TBDMS,isomer #5	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3390.8	Standard non polar	33892256
Valaciclovir,2TBDMS,isomer #5	CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	4735.2	Standard polar	33892256
Valaciclovir,3TBDMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=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	3518.8	Semi standard non polar	33892256
Valaciclovir,3TBDMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=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	3546.7	Standard non polar	33892256
Valaciclovir,3TBDMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=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	4175.6	Standard polar	33892256
Valaciclovir,3TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3375.0	Semi standard non polar	33892256
Valaciclovir,3TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	3532.4	Standard non polar	33892256
Valaciclovir,3TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	4035.6	Standard polar	33892256
Valaciclovir,3TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3411.3	Semi standard non polar	33892256
Valaciclovir,3TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	3437.9	Standard non polar	33892256
Valaciclovir,3TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O	4045.0	Standard polar	33892256
Valaciclovir,3TBDMS,isomer #4	CC(C)[C@@H](C(=O)OCCOCN1C=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	3570.3	Semi standard non polar	33892256
Valaciclovir,3TBDMS,isomer #4	CC(C)[C@@H](C(=O)OCCOCN1C=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	3467.1	Standard non polar	33892256
Valaciclovir,3TBDMS,isomer #4	CC(C)[C@@H](C(=O)OCCOCN1C=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	4350.7	Standard polar	33892256
Valaciclovir,3TBDMS,isomer #5	CC(C)[C@H](N)C(=O)OCCOCN1C=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	3403.6	Semi standard non polar	33892256
Valaciclovir,3TBDMS,isomer #5	CC(C)[C@H](N)C(=O)OCCOCN1C=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	3635.3	Standard non polar	33892256
Valaciclovir,3TBDMS,isomer #5	CC(C)[C@H](N)C(=O)OCCOCN1C=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	4411.3	Standard polar	33892256
Valaciclovir,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=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	3720.6	Semi standard non polar	33892256
Valaciclovir,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=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	3794.9	Standard non polar	33892256
Valaciclovir,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=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	3899.9	Standard polar	33892256
Valaciclovir,4TBDMS,isomer #2	CC(C)[C@@H](C(=O)OCCOCN1C=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	3773.7	Semi standard non polar	33892256
Valaciclovir,4TBDMS,isomer #2	CC(C)[C@@H](C(=O)OCCOCN1C=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	3682.2	Standard non polar	33892256
Valaciclovir,4TBDMS,isomer #2	CC(C)[C@@H](C(=O)OCCOCN1C=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	3931.0	Standard polar	33892256
Valaciclovir,4TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=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	3606.7	Semi standard non polar	33892256
Valaciclovir,4TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=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	3650.1	Standard non polar	33892256
Valaciclovir,4TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCCOCN1C=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	3842.7	Standard polar	33892256
Valaciclovir,5TBDMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3977.2	Semi standard non polar	33892256
Valaciclovir,5TBDMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3883.8	Standard non polar	33892256
Valaciclovir,5TBDMS,isomer #1	CC(C)[C@@H](C(=O)OCCOCN1C=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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3724.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valaciclovir GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9210000000-51af1895b69904867582	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valaciclovir GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valaciclovir 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 - Valaciclovir , positive-QTOF	splash10-0udi-1910000000-3db14f76ba496cea0d81	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Valaciclovir 35V, Positive-QTOF	splash10-0udi-2900000000-a3e92ac9125245cf5513	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Valaciclovir 35V, Negative-QTOF	splash10-016r-0910000000-01375a23cf811e488a21	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valaciclovir 10V, Positive-QTOF	splash10-0udi-1913000000-e8d1da3daee2d7637783	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valaciclovir 20V, Positive-QTOF	splash10-0udi-2900000000-90825e6bac8b121f346e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valaciclovir 40V, Positive-QTOF	splash10-0zg0-2900000000-9ced6b2b253471425de0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valaciclovir 10V, Negative-QTOF	splash10-00xs-5913000000-05fdd28b28d4365d3f85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valaciclovir 20V, Negative-QTOF	splash10-106s-5922000000-36d450a0ce5422cc73d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valaciclovir 40V, Negative-QTOF	splash10-0pbc-5900000000-8eaf432e968b85e4cb9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valaciclovir 10V, Positive-QTOF	splash10-0fb9-0926000000-779dfd0f2b063ec5e6c4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valaciclovir 20V, Positive-QTOF	splash10-0udi-0901000000-0d030c844b5ab6d9d46d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valaciclovir 40V, Positive-QTOF	splash10-000i-2900000000-7c25463514f877a34043	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valaciclovir 10V, Negative-QTOF	splash10-00di-0359000000-0a84f61843d1db09c776	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valaciclovir 20V, Negative-QTOF	splash10-0udi-2920000000-8736ab32172119625d46	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valaciclovir 40V, Negative-QTOF	splash10-0k9x-5900000000-21c409fb0971f216644d	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

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 DB00577	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00577	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00577

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

54770

KEGG Compound ID

C07184

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Valacyclovir

METLIN ID

Not Available

PubChem Compound

60773

PDB ID

Not Available

ChEBI ID

35854

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

O'Brien JJ, Campoli-Richards DM: Acyclovir. An updated review of its antiviral activity, pharmacokinetic properties and therapeutic efficacy. Drugs. 1989 Mar;37(3):233-309. [PubMed:2653790 ]
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 ]

Transporters

Enzyme Details

1. Solute carrier family 15 member 1

General function:: Involved in transporter activity
Specific function:: Proton-coupled intake of oligopeptides of 2 to 4 amino acids with a preference for dipeptides. May constitute a major route for the absorption of protein digestion end-products
Gene Name:: SLC15A1
Uniprot ID:: P46059
Molecular weight:: 78805.3

References

Ganapathy ME, Huang W, Wang H, Ganapathy V, Leibach FH: Valacyclovir: a substrate for the intestinal and renal peptide transporters PEPT1 and PEPT2. Biochem Biophys Res Commun. 1998 May 19;246(2):470-5. [PubMed:9610386 ]
Han H, de Vrueh RL, Rhie JK, Covitz KM, Smith PL, Lee CP, Oh DM, Sadee W, Amidon GL: 5'-Amino acid esters of antiviral nucleosides, acyclovir, and AZT are absorbed by the intestinal PEPT1 peptide transporter. Pharm Res. 1998 Aug;15(8):1154-9. [PubMed:9706043 ]
Balimane PV, Tamai I, Guo A, Nakanishi T, Kitada H, Leibach FH, Tsuji A, Sinko PJ: Direct evidence for peptide transporter (PepT1)-mediated uptake of a nonpeptide prodrug, valacyclovir. Biochem Biophys Res Commun. 1998 Sep 18;250(2):246-51. [PubMed:9753615 ]
Sawada K, Terada T, Saito H, Hashimoto Y, Inui KI: Recognition of L-amino acid ester compounds by rat peptide transporters PEPT1 and PEPT2. J Pharmacol Exp Ther. 1999 Nov;291(2):705-9. [PubMed:10525090 ]
Balimane P, Sinko P: Effect of ionization on the variable uptake of valacyclovir via the human intestinal peptide transporter (hPepT1) in CHO cells. Biopharm Drug Dispos. 2000 Jul;21(5):165-74. [PubMed:11180195 ]
Guo A, Hu P, Balimane PV, Leibach FH, Sinko PJ: Interactions of a nonpeptidic drug, valacyclovir, with the human intestinal peptide transporter (hPEPT1) expressed in a mammalian cell line. J Pharmacol Exp Ther. 1999 Apr;289(1):448-54. [PubMed:10087037 ]

Enzyme Details

2. Solute carrier family 15 member 2

General function:: Involved in transporter activity
Specific function:: Proton-coupled intake of oligopeptides of 2 to 4 amino acids with a preference for dipeptides
Gene Name:: SLC15A2
Uniprot ID:: Q16348
Molecular weight:: 81782.8

References

Ganapathy ME, Huang W, Wang H, Ganapathy V, Leibach FH: Valacyclovir: a substrate for the intestinal and renal peptide transporters PEPT1 and PEPT2. Biochem Biophys Res Commun. 1998 May 19;246(2):470-5. [PubMed:9610386 ]
Sawada K, Terada T, Saito H, Hashimoto Y, Inui KI: Recognition of L-amino acid ester compounds by rat peptide transporters PEPT1 and PEPT2. J Pharmacol Exp Ther. 1999 Nov;291(2):705-9. [PubMed:10525090 ]

Showing metabocard for Valaciclovir (HMDB0014716)

MOL for HMDB0014716 (Valaciclovir)

3D MOL for HMDB0014716 (Valaciclovir)

3D SDF for HMDB0014716 (Valaciclovir)

3D-SDF for HMDB0014716 (Valaciclovir)

PDB for HMDB0014716 (Valaciclovir)

3D PDB for HMDB0014716 (Valaciclovir)

SMILES for HMDB0014716 (Valaciclovir)

INCHI for HMDB0014716 (Valaciclovir)

Structure for HMDB0014716 (Valaciclovir)

3D Structure for HMDB0014716 (Valaciclovir)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Transporters

References

References