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Showing metabocard for Thymine glycol (HMDB0042037)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:55:21 UTC
Update Date2021-09-14 15:17:56 UTC
HMDB IDHMDB0042037
Secondary Accession Numbers
  • HMDB42037
Metabolite Identification
Common NameThymine glycol
DescriptionThymine glycol, also known as glycolthymine, belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. Based on a literature review very few articles have been published on Thymine glycol.
Structure
Data?1563863724
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0042037 (Thymine glycol)


  Mrv0541 09131211552D          

 11 11  0  0  0  0            999 V2000
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
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3D MOL for HMDB0042037 (Thymine glycol)

HMDB0042037
     RDKit          3D
Thymine glycol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.7745   -0.1046    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    0.0026   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    0.2086   -1.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    1.2075    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858    2.4625    0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    1.1475    0.3679 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -0.0938    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -0.1675    0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -1.1621    0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -1.2871   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -1.9638   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    0.8111    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -0.3706    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -0.9703    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    0.8898   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    3.1698   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536   -0.0285   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -1.9706    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035   -1.7804   -1.6894 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  8 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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3D SDF for HMDB0042037 (Thymine glycol)


  Mrv0541 09131211552D          

 11 11  0  0  0  0            999 V2000
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0042037

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)C(O)N=C(O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)

> <INCHI_KEY>
GUKSGXOLJNWRLZ-UHFFFAOYSA-N

> <FORMULA>
C5H8N2O4

> <MOLECULAR_WEIGHT>
160.128

> <EXACT_MASS>
160.048406754

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.520042675293325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-4,5-dihydropyrimidine-2,4,5,6-tetrol

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-0.6064193163333333

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.290997384254503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.733063646785987

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5910178860566169

> <JCHEM_POLAR_SURFACE_AREA>
105.64000000000001

> <JCHEM_REFRACTIVITY>
33.87029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-4H-pyrimidine-2,4,5,6-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0042037 (Thymine glycol)

HMDB0042037
     RDKit          3D
Thymine glycol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.7745   -0.1046    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    0.0026   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    0.2086   -1.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    1.2075    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858    2.4625    0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    1.1475    0.3679 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -0.0938    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -0.1675    0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -1.1621    0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -1.2871   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -1.9638   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    0.8111    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -0.3706    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -0.9703    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    0.8898   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    3.1698   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536   -0.0285   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -1.9706    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035   -1.7804   -1.6894 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  8 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0042037 (Thymine glycol)

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.324   3.490   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5    6    8                                                  
CONECT    3    5    7    9                                                  
CONECT    4    6    7   10                                                  
CONECT    5    1    2    3   11                                             
CONECT    6    2    4                                                       
CONECT    7    3    4                                                       
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0042037 (Thymine glycol)

COMPND    HMDB0042037
HETATM    1  C1  UNL     1      -1.775  -0.105   0.842  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.605   0.003  -0.143  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.251   0.209  -1.395  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.203   1.208   0.132  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.386   2.462   0.147  1.00  0.00           O  
HETATM    6  N1  UNL     1       1.470   1.147   0.368  1.00  0.00           N  
HETATM    7  C4  UNL     1       2.169  -0.094   0.376  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.519  -0.168   0.625  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.522  -1.162   0.144  1.00  0.00           N  
HETATM   10  C5  UNL     1       0.130  -1.287  -0.133  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.002  -1.964  -1.360  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.368   0.811   0.800  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.425  -0.371   1.856  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.382  -0.970   0.472  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.946   0.890  -1.209  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.077   3.170  -0.442  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.254  -0.028  -0.041  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.301  -1.971   0.650  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.903  -1.780  -1.689  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   10
CONECT    3   15
CONECT    4    5    6    6
CONECT    5   16
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   17
CONECT    9   10
CONECT   10   11   18
CONECT   11   19
END
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SMILES for HMDB0042037 (Thymine glycol)

CC1(O)C(O)N=C(O)N=C1O
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INCHI for HMDB0042037 (Thymine glycol)

InChI=1S/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5,6-Dihydroxy-5-methyldihydropyrimidine-2,4(1H,3H)-dioneHMDB
5,6-DihydroxydihydrothymineHMDB
Thymine glycol, (5R-cis)-isomerHMDB
Thymine glycol, (5R-trans)-isomerHMDB
5,6-Dihydroxy-5,6-dihydrothymineHMDB
Thymine glycol, (5S-cis)-isomerHMDB
GlycolthymineHMDB
Thymine glycol, ((cis)-(+-))-isomerHMDB
Thymine glycol, (cis)-isomerHMDB
Thymine glycol, (trans)-isomerHMDB
Thymine glycol, ((trans)-(+-))-isomerHMDB
Thymine glycol, (5S-trans)-isomerHMDB
Chemical FormulaC5H8N2O4
Average Molecular Weight160.128
Monoisotopic Molecular Weight160.048406754
IUPAC Name5-methyl-4,5-dihydropyrimidine-2,4,5,6-tetrol
Traditional Name5-methyl-4H-pyrimidine-2,4,5,6-tetrol
CAS Registry Number2943-56-8
SMILES
CC1(O)C(O)N=C(O)N=C1O
InChI Identifier
InChI=1S/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)
InChI KeyGUKSGXOLJNWRLZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentBarbituric acid derivatives
Alternative Parents
Substituents
  • Barbiturate
  • N-acyl urea
  • Ureide
  • 1,3-diazinane
  • Dicarboximide
  • Tertiary alcohol
  • Carbonic acid derivative
  • Urea
  • Alkanolamine
  • Carboxylic acid derivative
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.26 g/LALOGPS
logP-1.5ALOGPS
logP-0.61ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.73ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area105.64 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.87 m³·mol⁻¹ChemAxon
Polarizability13.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.33331661259
DarkChem[M-H]-130.29331661259
DeepCCS[M+H]+135.3630932474
DeepCCS[M-H]-132.95630932474
DeepCCS[M-2H]-169.33930932474
DeepCCS[M+Na]+144.3430932474
AllCCS[M+H]+134.632859911
AllCCS[M+H-H2O]+130.232859911
AllCCS[M+NH4]+138.732859911
AllCCS[M+Na]+139.932859911
AllCCS[M-H]-127.432859911
AllCCS[M+Na-2H]-128.832859911
AllCCS[M+HCOO]-130.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Thymine glycolCC1(O)C(O)N=C(O)N=C1O3145.9Standard polar33892256
Thymine glycolCC1(O)C(O)N=C(O)N=C1O1454.7Standard non polar33892256
Thymine glycolCC1(O)C(O)N=C(O)N=C1O1640.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thymine glycol,1TMS,isomer #1CC1(O[Si](C)(C)C)C(O)=NC(O)=NC1O1762.7Semi standard non polar33892256
Thymine glycol,1TMS,isomer #2CC1(O)C(O)=NC(O)=NC1O[Si](C)(C)C1676.4Semi standard non polar33892256
Thymine glycol,1TMS,isomer #3CC1(O)C(O)=NC(O[Si](C)(C)C)=NC1O1625.1Semi standard non polar33892256
Thymine glycol,1TMS,isomer #4CC1(O)C(O[Si](C)(C)C)=NC(O)=NC1O1645.3Semi standard non polar33892256
Thymine glycol,2TMS,isomer #1CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)=NC(O)=NC1O1588.1Semi standard non polar33892256
Thymine glycol,2TMS,isomer #2CC1(O[Si](C)(C)C)C(O)=NC(O[Si](C)(C)C)=NC1O1629.4Semi standard non polar33892256
Thymine glycol,2TMS,isomer #3CC1(O[Si](C)(C)C)C(O)=NC(O)=NC1O[Si](C)(C)C1619.4Semi standard non polar33892256
Thymine glycol,2TMS,isomer #4CC1(O)C(O[Si](C)(C)C)=NC(O)=NC1O[Si](C)(C)C1554.2Semi standard non polar33892256
Thymine glycol,2TMS,isomer #5CC1(O)C(O)=NC(O[Si](C)(C)C)=NC1O[Si](C)(C)C1542.7Semi standard non polar33892256
Thymine glycol,2TMS,isomer #6CC1(O)C(O[Si](C)(C)C)=NC(O[Si](C)(C)C)=NC1O1562.2Semi standard non polar33892256
Thymine glycol,3TMS,isomer #1CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)=NC(O[Si](C)(C)C)=NC1O1604.3Semi standard non polar33892256
Thymine glycol,3TMS,isomer #2CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)=NC(O)=NC1O[Si](C)(C)C1582.3Semi standard non polar33892256
Thymine glycol,3TMS,isomer #3CC1(O[Si](C)(C)C)C(O)=NC(O[Si](C)(C)C)=NC1O[Si](C)(C)C1596.9Semi standard non polar33892256
Thymine glycol,3TMS,isomer #4CC1(O)C(O[Si](C)(C)C)=NC(O[Si](C)(C)C)=NC1O[Si](C)(C)C1595.1Semi standard non polar33892256
Thymine glycol,4TMS,isomer #1CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)=NC(O[Si](C)(C)C)=NC1O[Si](C)(C)C1691.3Semi standard non polar33892256
Thymine glycol,1TBDMS,isomer #1CC1(O[Si](C)(C)C(C)(C)C)C(O)=NC(O)=NC1O1929.9Semi standard non polar33892256
Thymine glycol,1TBDMS,isomer #2CC1(O)C(O)=NC(O)=NC1O[Si](C)(C)C(C)(C)C1885.5Semi standard non polar33892256
Thymine glycol,1TBDMS,isomer #3CC1(O)C(O)=NC(O[Si](C)(C)C(C)(C)C)=NC1O1824.4Semi standard non polar33892256
Thymine glycol,1TBDMS,isomer #4CC1(O)C(O[Si](C)(C)C(C)(C)C)=NC(O)=NC1O1859.3Semi standard non polar33892256
Thymine glycol,2TBDMS,isomer #1CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=NC(O)=NC1O1975.1Semi standard non polar33892256
Thymine glycol,2TBDMS,isomer #2CC1(O[Si](C)(C)C(C)(C)C)C(O)=NC(O[Si](C)(C)C(C)(C)C)=NC1O2026.9Semi standard non polar33892256
Thymine glycol,2TBDMS,isomer #3CC1(O[Si](C)(C)C(C)(C)C)C(O)=NC(O)=NC1O[Si](C)(C)C(C)(C)C2020.1Semi standard non polar33892256
Thymine glycol,2TBDMS,isomer #4CC1(O)C(O[Si](C)(C)C(C)(C)C)=NC(O)=NC1O[Si](C)(C)C(C)(C)C1968.4Semi standard non polar33892256
Thymine glycol,2TBDMS,isomer #5CC1(O)C(O)=NC(O[Si](C)(C)C(C)(C)C)=NC1O[Si](C)(C)C(C)(C)C1978.7Semi standard non polar33892256
Thymine glycol,2TBDMS,isomer #6CC1(O)C(O[Si](C)(C)C(C)(C)C)=NC(O[Si](C)(C)C(C)(C)C)=NC1O1965.6Semi standard non polar33892256
Thymine glycol,3TBDMS,isomer #1CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=NC(O[Si](C)(C)C(C)(C)C)=NC1O2190.3Semi standard non polar33892256
Thymine glycol,3TBDMS,isomer #2CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=NC(O)=NC1O[Si](C)(C)C(C)(C)C2189.1Semi standard non polar33892256
Thymine glycol,3TBDMS,isomer #3CC1(O[Si](C)(C)C(C)(C)C)C(O)=NC(O[Si](C)(C)C(C)(C)C)=NC1O[Si](C)(C)C(C)(C)C2224.1Semi standard non polar33892256
Thymine glycol,3TBDMS,isomer #4CC1(O)C(O[Si](C)(C)C(C)(C)C)=NC(O[Si](C)(C)C(C)(C)C)=NC1O[Si](C)(C)C(C)(C)C2175.0Semi standard non polar33892256
Thymine glycol,4TBDMS,isomer #1CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=NC(O[Si](C)(C)C(C)(C)C)=NC1O[Si](C)(C)C(C)(C)C2416.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thymine glycol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9600000000-47bbd4890593d906e97a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thymine glycol GC-MS (4 TMS) - 70eV, Positivesplash10-001i-9124600000-dd641ff29d6c084b79cc2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thymine glycol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thymine glycol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thymine glycol 10V, Positive-QTOFsplash10-03di-0900000000-a9a6c2e170716aa127752017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thymine glycol 20V, Positive-QTOFsplash10-00du-9200000000-70c4c254fc8707e754012017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thymine glycol 40V, Positive-QTOFsplash10-00y3-9100000000-d8d0cb5d62606f7a79bf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thymine glycol 10V, Negative-QTOFsplash10-0a4i-2900000000-29ae882dd62bf4828f912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thymine glycol 20V, Negative-QTOFsplash10-000l-9000000000-ceb49a0ce96a86a8018c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thymine glycol 40V, Negative-QTOFsplash10-0006-9000000000-6d6a7685429a1cecfe802017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thymine glycol 10V, Positive-QTOFsplash10-01ox-0900000000-9d2ade36099e7c8c2eaa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thymine glycol 20V, Positive-QTOFsplash10-0006-6900000000-e20a600fa962d4621a832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thymine glycol 40V, Positive-QTOFsplash10-0595-9000000000-64e6a6d9952ddfeed9842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thymine glycol 10V, Negative-QTOFsplash10-0a4i-1900000000-cd02d1834fccd536ea1e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thymine glycol 20V, Negative-QTOFsplash10-0006-9000000000-6b5086da625d150eace82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thymine glycol 40V, Negative-QTOFsplash10-0006-9000000000-542a53dfd45da52daa6c2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17061
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThymine glycol
METLIN IDNot Available
PubChem Compound18058
PDB IDNot Available
ChEBI ID29128
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available