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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:55:17 UTC

Update Date

2021-09-14 15:18:07 UTC

HMDB ID

HMDB0042036

Secondary Accession Numbers

HMDB42036

Metabolite Identification

Common Name

Thymidine glycol

Description

Thymidine glycol, also known as glycolthymidine, belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. Thymidine glycol has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make thymidine glycol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Thymidine glycol.

Structure

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

HMDB0042036
     RDKit          3D
Thymidine glycol
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.0239   -0.2346    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    0.5102    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    1.2234    1.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    1.4112   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580    2.0937   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    1.6039   -1.4820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    0.9154   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    1.0927   -2.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    0.0292   -0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -0.3427    0.0380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5480   -1.0649   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -1.2554   -0.2750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6236   -2.2992    0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    0.0778    0.4769 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9465    0.9462   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    0.3954   -0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    0.6746    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.5328    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -1.5872   -0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.1117    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    0.4197    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762   -0.5286    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    1.6472    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    2.4651    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -1.0447    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -2.0135   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -0.3842   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -1.3735   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -2.0159    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -0.0716    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192    1.0192   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    1.9526    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    0.7873    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.9380    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -2.4665   -0.0790 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
  9 18  1  0
 18 19  1  0
 18  2  1  0
 17 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
 10 25  1  1
 11 26  1  0
 11 27  1  0
 12 28  1  6
 13 29  1  0
 14 30  1  1
 15 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
M  END


  Mrv1652304062013092D          

 19 20  0  0  0  0            999 V2000
    5.5271    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -1.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380   -0.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
  6 12  1  6  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
  4 14  1  1  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0042036

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)C(O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O7/c1-10(18)7(15)11-9(17)12(8(10)16)6-2-4(14)5(3-13)19-6/h4-6,8,13-14,16,18H,2-3H2,1H3,(H,11,15,17)/t4-,5+,6+,8?,10?/m0/s1

> <INCHI_KEY>
RKEITGVZZHXKON-SKAWGCAZSA-N

> <FORMULA>
C10H16N2O7

> <MOLECULAR_WEIGHT>
276.2432

> <EXACT_MASS>
276.095750876

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.983661995402343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6-trihydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,5,6-tetrahydropyrimidin-2-one

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-2.1516365219999996

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.078456151741563

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7743889693428079

> <JCHEM_PKA_STRONGEST_BASIC>
-2.898595369392597

> <JCHEM_POLAR_SURFACE_AREA>
143.04999999999998

> <JCHEM_REFRACTIVITY>
58.234199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6-trihydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-6H-pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0042036
     RDKit          3D
Thymidine glycol
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.0239   -0.2346    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    0.5102    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    1.2234    1.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    1.4112   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580    2.0937   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    1.6039   -1.4820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    0.9154   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    1.0927   -2.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    0.0292   -0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -0.3427    0.0380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5480   -1.0649   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -1.2554   -0.2750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6236   -2.2992    0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    0.0778    0.4769 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9465    0.9462   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    0.3954   -0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    0.6746    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.5328    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -1.5872   -0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.1117    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    0.4197    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762   -0.5286    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    1.6472    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    2.4651    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -1.0447    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -2.0135   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -0.3842   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -1.3735   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -2.0159    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -0.0716    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192    1.0192   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    1.9526    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    0.7873    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.9380    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -2.4665   -0.0790 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
  9 18  1  0
 18 19  1  0
 18  2  1  0
 17 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
 10 25  1  1
 11 26  1  0
 11 27  1  0
 12 28  1  6
 13 29  1  0
 14 30  1  1
 15 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      10.317   0.682   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.425   3.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.890   3.370   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.906   1.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621  -1.833   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.342   0.820   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.184  -0.748   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.247  -0.426   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.090  -1.993   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       6.811   0.659   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       2.105   5.352   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.136   5.815   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.526  -3.078   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.969   2.227   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.653  -0.909   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.524  -1.287   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.366   1.905   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    4    6                                                       
CONECT    3    5   13                                                       
CONECT    4    2    5   14                                                  
CONECT    5    3    4   19                                                  
CONECT    6    2   12   19                                                  
CONECT    7   10   11   15                                                  
CONECT    8   10   12   16                                                  
CONECT    9   11   12   17                                                  
CONECT   10    1    7    8   18                                             
CONECT   11    7    9                                                       
CONECT   12    6    8    9                                                  
CONECT   13    3                                                            
CONECT   14    4                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0042036
HETATM    1  C1  UNL     1      -4.024  -0.235   0.951  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.739   0.510   0.578  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.371   1.223   1.731  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.958   1.411  -0.556  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.158   2.094  -0.647  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.086   1.604  -1.482  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.828   0.915  -1.426  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.035   1.093  -2.322  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.534   0.029  -0.370  1.00  0.00           N  
HETATM   10  C5  UNL     1       0.764  -0.343   0.038  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.548  -1.065  -1.072  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.852  -1.255  -0.275  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.624  -2.299   0.599  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.881   0.078   0.477  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.947   0.946  -0.188  1.00  0.00           C  
HETATM   16  O5  UNL     1       5.206   0.395  -0.059  1.00  0.00           O  
HETATM   17  O6  UNL     1       1.647   0.675   0.317  1.00  0.00           O  
HETATM   18  C10 UNL     1      -1.689  -0.533   0.338  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.246  -1.587  -0.395  1.00  0.00           O  
HETATM   20  H1  UNL     1      -3.706  -1.112   1.554  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.684   0.420   1.552  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.576  -0.529   0.030  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.184   1.647   2.104  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.638   2.465   0.158  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.714  -1.045   0.902  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.086  -2.013  -1.332  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.743  -0.384  -1.901  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.716  -1.373  -0.925  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.522  -2.016   1.546  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.106  -0.072   1.548  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.719   1.019  -1.271  1.00  0.00           H  
HETATM   32  H13 UNL     1       3.948   1.953   0.292  1.00  0.00           H  
HETATM   33  H14 UNL     1       5.724   0.787   0.698  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.387  -0.938   1.330  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.972  -2.466  -0.079  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4   18
CONECT    3   23
CONECT    4    5    6    6
CONECT    5   24
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   18
CONECT   10   11   17   25
CONECT   11   12   26   27
CONECT   12   13   14   28
CONECT   13   29
CONECT   14   15   17   30
CONECT   15   16   31   32
CONECT   16   33
CONECT   18   19   34
CONECT   19   35
END

HMDB0042036
     RDKit          3D
Thymidine glycol
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.0239   -0.2346    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    0.5102    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    1.2234    1.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    1.4112   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580    2.0937   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    1.6039   -1.4820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    0.9154   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    1.0927   -2.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    0.0292   -0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -0.3427    0.0380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5480   -1.0649   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -1.2554   -0.2750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6236   -2.2992    0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    0.0778    0.4769 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9465    0.9462   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    0.3954   -0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    0.6746    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.5328    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -1.5872   -0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.1117    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    0.4197    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762   -0.5286    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    1.6472    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    2.4651    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -1.0447    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -2.0135   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -0.3842   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -1.3735   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -2.0159    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -0.0716    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192    1.0192   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    1.9526    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    0.7873    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.9380    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -2.4665   -0.0790 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
  9 18  1  0
 18 19  1  0
 18  2  1  0
 17 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
 10 25  1  1
 11 26  1  0
 11 27  1  0
 12 28  1  6
 13 29  1  0
 14 30  1  1
 15 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Thymidine glycol, (5R,6R)-isomer	HMDB
Thymidine glycol, (cis)-isomer	HMDB
Thymidine glycol, (trans)-isomer	HMDB
5,6-Dihydro-5,6-dihydroxythymidine	HMDB
Glycolthymidine	HMDB
Thymidine glycol, (5R,6S)-isomer	HMDB
Thymidine glycol, (5R,6S)-isomer	HMDB
5,6-Dihydroxy-5,6-dihydrothymidine	HMDB
Thymidine glycol, (5S,6R)-isomer	HMDB
Thymidine glycol, (5S,6S)-isomer	HMDB
Thymidine glycol	MeSH

Chemical Formula

C₁₀H₁₆N₂O₇

Average Molecular Weight

276.2432

Monoisotopic Molecular Weight

276.095750876

IUPAC Name

4,5,6-trihydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,5,6-tetrahydropyrimidin-2-one

Traditional Name

4,5,6-trihydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-6H-pyrimidin-2-one

CAS Registry Number

32645-65-1

SMILES

CC1(O)C(O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O

InChI Identifier

InChI=1S/C10H16N2O7/c1-10(18)7(15)11-9(17)12(8(10)16)6-2-4(14)5(3-13)19-6/h4-6,8,13-14,16,18H,2-3H2,1H3,(H,11,15,17)/t4-,5+,6+,8?,10?/m0/s1

InChI Key

RKEITGVZZHXKON-SKAWGCAZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2'-deoxyribonucleosides

Direct Parent

Pyrimidine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside
Pentose monosaccharide
Barbiturate
N-acyl urea
Pyrimidone
Ureide
1,3-diazinane
Monosaccharide
Pyrimidine
Dicarboximide
Tetrahydrofuran
Tertiary alcohol
Carbonic acid derivative
Urea
Secondary alcohol
Alkanolamine
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Organopnictogen compound
Primary alcohol
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Alcohol
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Mallard duck (FooDB: FOOD00353)
Chicken (FooDB: FOOD00329)
Guinea hen (FooDB: FOOD00373)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Caprae

Domestic goat (FooDB: FOOD00529)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	86.8 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.2	ChemAxon
logS	-0.5	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	143.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	58.23 m³·mol⁻¹	ChemAxon
Polarizability	24.98 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]+	160.895	31661259
DarkChem	[M-H]-	157.274	31661259
DeepCCS	[M+H]+	163.715	30932474
DeepCCS	[M-H]-	161.319	30932474
DeepCCS	[M-2H]-	195.477	30932474
DeepCCS	[M+Na]+	170.494	30932474
AllCCS	[M+H]+	160.8	32859911
AllCCS	[M+H-H2O]+	157.4	32859911
AllCCS	[M+NH4]+	164.1	32859911
AllCCS	[M+Na]+	165.0	32859911
AllCCS	[M-H]-	160.4	32859911
AllCCS	[M+Na-2H]-	160.1	32859911
AllCCS	[M+HCOO]-	160.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thymidine glycol	CC1(O)C(O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O	4003.2	Standard polar	33892256
Thymidine glycol	CC1(O)C(O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O	2134.4	Standard non polar	33892256
Thymidine glycol	CC1(O)C(O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O	2429.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Thymidine glycol,1TMS,isomer #1	CC1(O[Si](C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1O	2362.7	Semi standard non polar	33892256
Thymidine glycol,1TMS,isomer #2	CC1(O)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1O[Si](C)(C)C	2313.1	Semi standard non polar	33892256
Thymidine glycol,1TMS,isomer #3	CC1(O)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO)O2)C1O	2331.7	Semi standard non polar	33892256
Thymidine glycol,1TMS,isomer #4	CC1(O)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C)O2)C1O	2269.9	Semi standard non polar	33892256
Thymidine glycol,1TMS,isomer #5	CC1(O)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1O	2312.7	Semi standard non polar	33892256
Thymidine glycol,2TMS,isomer #1	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1O	2339.5	Semi standard non polar	33892256
Thymidine glycol,2TMS,isomer #10	CC1(O)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C)O2)C1O	2301.3	Semi standard non polar	33892256
Thymidine glycol,2TMS,isomer #2	CC1(O[Si](C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO)O2)C1O	2333.0	Semi standard non polar	33892256
Thymidine glycol,2TMS,isomer #3	CC1(O[Si](C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C)O2)C1O	2312.5	Semi standard non polar	33892256
Thymidine glycol,2TMS,isomer #4	CC1(O[Si](C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1O[Si](C)(C)C	2327.1	Semi standard non polar	33892256
Thymidine glycol,2TMS,isomer #5	CC1(O)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1O[Si](C)(C)C	2319.6	Semi standard non polar	33892256
Thymidine glycol,2TMS,isomer #6	CC1(O)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO)O2)C1O[Si](C)(C)C	2279.8	Semi standard non polar	33892256
Thymidine glycol,2TMS,isomer #7	CC1(O)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C)O2)C1O[Si](C)(C)C	2253.8	Semi standard non polar	33892256
Thymidine glycol,2TMS,isomer #8	CC1(O)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO)O2)C1O	2302.3	Semi standard non polar	33892256
Thymidine glycol,2TMS,isomer #9	CC1(O)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O2)C1O	2227.1	Semi standard non polar	33892256
Thymidine glycol,3TMS,isomer #1	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO)O2)C1O	2324.2	Semi standard non polar	33892256
Thymidine glycol,3TMS,isomer #10	CC1(O)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O2)C1O	2263.1	Semi standard non polar	33892256
Thymidine glycol,3TMS,isomer #2	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C)O2)C1O	2330.5	Semi standard non polar	33892256
Thymidine glycol,3TMS,isomer #3	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1O[Si](C)(C)C	2349.0	Semi standard non polar	33892256
Thymidine glycol,3TMS,isomer #4	CC1(O[Si](C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O2)C1O	2268.1	Semi standard non polar	33892256
Thymidine glycol,3TMS,isomer #5	CC1(O[Si](C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO)O2)C1O[Si](C)(C)C	2304.3	Semi standard non polar	33892256
Thymidine glycol,3TMS,isomer #6	CC1(O[Si](C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C)O2)C1O[Si](C)(C)C	2296.2	Semi standard non polar	33892256
Thymidine glycol,3TMS,isomer #7	CC1(O)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO)O2)C1O[Si](C)(C)C	2304.5	Semi standard non polar	33892256
Thymidine glycol,3TMS,isomer #8	CC1(O)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C)O2)C1O[Si](C)(C)C	2308.4	Semi standard non polar	33892256
Thymidine glycol,3TMS,isomer #9	CC1(O)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O2)C1O[Si](C)(C)C	2206.1	Semi standard non polar	33892256
Thymidine glycol,4TMS,isomer #1	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O2)C1O	2313.1	Semi standard non polar	33892256
Thymidine glycol,4TMS,isomer #2	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO)O2)C1O[Si](C)(C)C	2339.6	Semi standard non polar	33892256
Thymidine glycol,4TMS,isomer #3	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C)O2)C1O[Si](C)(C)C	2356.3	Semi standard non polar	33892256
Thymidine glycol,4TMS,isomer #4	CC1(O[Si](C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O2)C1O[Si](C)(C)C	2254.9	Semi standard non polar	33892256
Thymidine glycol,4TMS,isomer #5	CC1(O)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O2)C1O[Si](C)(C)C	2285.7	Semi standard non polar	33892256
Thymidine glycol,5TMS,isomer #1	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O2)C1O[Si](C)(C)C	2358.0	Semi standard non polar	33892256
Thymidine glycol,1TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1O	2557.0	Semi standard non polar	33892256
Thymidine glycol,1TBDMS,isomer #2	CC1(O)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1O[Si](C)(C)C(C)(C)C	2526.9	Semi standard non polar	33892256
Thymidine glycol,1TBDMS,isomer #3	CC1(O)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O2)C1O	2530.9	Semi standard non polar	33892256
Thymidine glycol,1TBDMS,isomer #4	CC1(O)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O	2492.3	Semi standard non polar	33892256
Thymidine glycol,1TBDMS,isomer #5	CC1(O)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1O	2518.3	Semi standard non polar	33892256
Thymidine glycol,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1O	2743.1	Semi standard non polar	33892256
Thymidine glycol,2TBDMS,isomer #10	CC1(O)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O	2695.4	Semi standard non polar	33892256
Thymidine glycol,2TBDMS,isomer #2	CC1(O[Si](C)(C)C(C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O2)C1O	2734.7	Semi standard non polar	33892256
Thymidine glycol,2TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O	2705.6	Semi standard non polar	33892256
Thymidine glycol,2TBDMS,isomer #4	CC1(O[Si](C)(C)C(C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1O[Si](C)(C)C(C)(C)C	2738.3	Semi standard non polar	33892256
Thymidine glycol,2TBDMS,isomer #5	CC1(O)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1O[Si](C)(C)C(C)(C)C	2732.7	Semi standard non polar	33892256
Thymidine glycol,2TBDMS,isomer #6	CC1(O)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O2)C1O[Si](C)(C)C(C)(C)C	2691.2	Semi standard non polar	33892256
Thymidine glycol,2TBDMS,isomer #7	CC1(O)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O[Si](C)(C)C(C)(C)C	2651.9	Semi standard non polar	33892256
Thymidine glycol,2TBDMS,isomer #8	CC1(O)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O2)C1O	2714.7	Semi standard non polar	33892256
Thymidine glycol,2TBDMS,isomer #9	CC1(O)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O	2634.1	Semi standard non polar	33892256
Thymidine glycol,3TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O2)C1O	2975.1	Semi standard non polar	33892256
Thymidine glycol,3TBDMS,isomer #10	CC1(O)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O	2883.7	Semi standard non polar	33892256
Thymidine glycol,3TBDMS,isomer #2	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O	2953.5	Semi standard non polar	33892256
Thymidine glycol,3TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1O[Si](C)(C)C(C)(C)C	2977.9	Semi standard non polar	33892256
Thymidine glycol,3TBDMS,isomer #4	CC1(O[Si](C)(C)C(C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O	2903.5	Semi standard non polar	33892256
Thymidine glycol,3TBDMS,isomer #5	CC1(O[Si](C)(C)C(C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O2)C1O[Si](C)(C)C(C)(C)C	2928.4	Semi standard non polar	33892256
Thymidine glycol,3TBDMS,isomer #6	CC1(O[Si](C)(C)C(C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O[Si](C)(C)C(C)(C)C	2901.2	Semi standard non polar	33892256
Thymidine glycol,3TBDMS,isomer #7	CC1(O)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O2)C1O[Si](C)(C)C(C)(C)C	2940.3	Semi standard non polar	33892256
Thymidine glycol,3TBDMS,isomer #8	CC1(O)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O[Si](C)(C)C(C)(C)C	2917.3	Semi standard non polar	33892256
Thymidine glycol,3TBDMS,isomer #9	CC1(O)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O[Si](C)(C)C(C)(C)C	2815.2	Semi standard non polar	33892256
Thymidine glycol,4TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O	3135.1	Semi standard non polar	33892256
Thymidine glycol,4TBDMS,isomer #2	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O2)C1O[Si](C)(C)C(C)(C)C	3154.8	Semi standard non polar	33892256
Thymidine glycol,4TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O[Si](C)(C)C(C)(C)C	3152.5	Semi standard non polar	33892256
Thymidine glycol,4TBDMS,isomer #4	CC1(O[Si](C)(C)C(C)(C)C)C(O)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O[Si](C)(C)C(C)(C)C	3100.2	Semi standard non polar	33892256
Thymidine glycol,4TBDMS,isomer #5	CC1(O)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O[Si](C)(C)C(C)(C)C	3098.6	Semi standard non polar	33892256
Thymidine glycol,5TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C1O[Si](C)(C)C(C)(C)C	3291.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Thymidine glycol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ts-5290000000-235e78c9d740ee21b7cf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thymidine glycol GC-MS (5 TMS) - 70eV, Positive	splash10-00di-1110169000-0362236d3ab9846457e5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thymidine glycol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymidine glycol 10V, Positive-QTOF	splash10-03di-0900000000-64b022d4fccc5f107a63	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymidine glycol 20V, Positive-QTOF	splash10-053l-8920000000-1d2c2b37a5326eb8cca3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymidine glycol 40V, Positive-QTOF	splash10-03dl-1900000000-94593e549bc35d8f7d40	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymidine glycol 10V, Negative-QTOF	splash10-0a7l-0890000000-67d9a230a9e49dc395b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymidine glycol 20V, Negative-QTOF	splash10-000i-9610000000-bac4b8dd8bd6ce35738b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymidine glycol 40V, Negative-QTOF	splash10-0006-9100000000-18a2a0e5278d3469af12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymidine glycol 10V, Positive-QTOF	splash10-004i-0190000000-ab3d9485c704c7f50fc4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymidine glycol 20V, Positive-QTOF	splash10-0006-1950000000-bf8ed52ffd013dc583fd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymidine glycol 40V, Positive-QTOF	splash10-0a4j-9820000000-97b9b0c9bc773e2e5b66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymidine glycol 10V, Negative-QTOF	splash10-056r-1190000000-7cedee041402b0ddcc6a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymidine glycol 20V, Negative-QTOF	splash10-0006-8940000000-e6d8221930258d6dbdc8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymidine glycol 40V, Negative-QTOF	splash10-0006-9300000000-78d3c140e7204d692961	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111691

KNApSAcK ID

Not Available

Chemspider ID

2299366

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3035041

PDB ID

Not Available

ChEBI ID

174638

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Thymidine glycol (HMDB0042036)

MOL for HMDB0042036 (Thymidine glycol)

3D MOL for HMDB0042036 (Thymidine glycol)

3D SDF for HMDB0042036 (Thymidine glycol)

3D-SDF for HMDB0042036 (Thymidine glycol)

PDB for HMDB0042036 (Thymidine glycol)

3D PDB for HMDB0042036 (Thymidine glycol)

SMILES for HMDB0042036 (Thymidine glycol)

INCHI for HMDB0042036 (Thymidine glycol)

Structure for HMDB0042036 (Thymidine glycol)

3D Structure for HMDB0042036 (Thymidine glycol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra