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Showing metabocard for 3-Methylthymine (HMDB0245938)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:59:00 UTC
Update Date2021-10-01 18:50:31 UTC
HMDB IDHMDB0245938
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methylthymine
Description3-Methylthymine belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 3-Methylthymine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-Methylthymine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-methylthymine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Methylthymine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245938 (3-Methylthymine)


  Mrv1652309112100592D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.8250    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
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.0000    0.0000 N   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    1.2375    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
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3D MOL for HMDB0245938 (3-Methylthymine)

HMDB0245938
     RDKit          3D
3-Methylthymine
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5254   -0.7115   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -0.0082    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.3588    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.9113    0.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    1.1515    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    1.6952    0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -0.1899   -0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -0.9737   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -0.7553   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -2.0153   -0.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -1.2901   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661   -0.0123   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -1.4409    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    1.9906    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    2.9595    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -2.0412    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431   -0.6412    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -0.9873   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0245938 (3-Methylthymine)


  Mrv1652309112100592D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.8250    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
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.0000    0.0000 N   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    1.2375    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245938

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)NC=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O2/c1-4-3-7-6(10)8(2)5(4)9/h3H,1-2H3,(H,7,10)

> <INCHI_KEY>
IIDONYMEGWHGRU-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O2

> <MOLECULAR_WEIGHT>
140.142

> <EXACT_MASS>
140.058577506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.45276341377432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-0.23606444499999985

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.096663174168205

> <JCHEM_PKA_STRONGEST_BASIC>
-4.646746784068366

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
35.2231

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethyl-1H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245938 (3-Methylthymine)

HMDB0245938
     RDKit          3D
3-Methylthymine
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5254   -0.7115   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -0.0082    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.3588    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.9113    0.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    1.1515    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    1.6952    0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -0.1899   -0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -0.9737   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -0.7553   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -2.0153   -0.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -1.2901   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661   -0.0123   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -1.4409    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    1.9906    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    2.9595    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -2.0412    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431   -0.6412    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -0.9873   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0245938 (3-Methylthymine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0245938 (3-Methylthymine)

COMPND    HMDB0245938
HETATM    1  C1  UNL     1       2.525  -0.712  -0.044  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.218  -0.008   0.001  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.129   1.359   0.087  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.093   1.911   0.123  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.220   1.151   0.076  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.368   1.695   0.110  1.00  0.00           O  
HETATM    7  N2  UNL     1      -1.164  -0.190  -0.009  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.389  -0.974  -0.058  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.061  -0.755  -0.045  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.121  -2.015  -0.125  1.00  0.00           O  
HETATM   11  H1  UNL     1       2.554  -1.290  -0.996  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.366  -0.012  -0.027  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.600  -1.441   0.808  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.029   1.991   0.127  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.233   2.959   0.189  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.151  -2.041   0.186  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.143  -0.641   0.663  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.844  -0.987  -1.067  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    9
CONECT    3    4   14
CONECT    4    5   15
CONECT    5    6    6    7
CONECT    7    8    9
CONECT    8   16   17   18
CONECT    9   10   10
END
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SMILES for HMDB0245938 (3-Methylthymine)

CN1C(=O)NC=C(C)C1=O
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INCHI for HMDB0245938 (3-Methylthymine)

InChI=1S/C6H8N2O2/c1-4-3-7-6(10)8(2)5(4)9/h3H,1-2H3,(H,7,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H8N2O2
Average Molecular Weight140.142
Monoisotopic Molecular Weight140.058577506
IUPAC Name3,5-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
Traditional Name3,5-dimethyl-1H-pyrimidine-2,4-dione
CAS Registry NumberNot Available
SMILES
CN1C(=O)NC=C(C)C1=O
InChI Identifier
InChI=1S/C6H8N2O2/c1-4-3-7-6(10)8(2)5(4)9/h3H,1-2H3,(H,7,10)
InChI KeyIIDONYMEGWHGRU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentHydroxypyrimidines
Alternative Parents
Substituents
  • Hydroxypyrimidine
  • Pyrimidone
  • Hydropyrimidine
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP-0.71ALOGPS
logP-0.24ChemAxon
logS-0.54ALOGPS
pKa (Strongest Acidic)11.1ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.41 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.22 m³·mol⁻¹ChemAxon
Polarizability13.45 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
DeepCCS[M+H]+127.23830932474
DeepCCS[M-H]-123.73830932474
DeepCCS[M-2H]-160.76430932474
DeepCCS[M+Na]+135.9730932474
AllCCS[M+H]+131.432859911
AllCCS[M+H-H2O]+127.032859911
AllCCS[M+NH4]+135.532859911
AllCCS[M+Na]+136.732859911
AllCCS[M-H]-126.032859911
AllCCS[M+Na-2H]-128.032859911
AllCCS[M+HCOO]-130.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.9594 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.33 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid866.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid313.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid100.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid195.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid61.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid272.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid343.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)88.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid652.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid285.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid912.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid217.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid233.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate476.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA196.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water114.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-MethylthymineCN1C(=O)NC=C(C)C1=O1740.2Standard polar33892256
3-MethylthymineCN1C(=O)NC=C(C)C1=O1490.3Standard non polar33892256
3-MethylthymineCN1C(=O)NC=C(C)C1=O1460.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methylthymine,1TMS,isomer #1CC1=CN([Si](C)(C)C)C(=O)N(C)C1=O1562.5Semi standard non polar33892256
3-Methylthymine,1TMS,isomer #1CC1=CN([Si](C)(C)C)C(=O)N(C)C1=O1622.3Standard non polar33892256
3-Methylthymine,1TMS,isomer #1CC1=CN([Si](C)(C)C)C(=O)N(C)C1=O1952.6Standard polar33892256
3-Methylthymine,1TBDMS,isomer #1CC1=CN([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O1813.0Semi standard non polar33892256
3-Methylthymine,1TBDMS,isomer #1CC1=CN([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O1838.8Standard non polar33892256
3-Methylthymine,1TBDMS,isomer #1CC1=CN([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O2053.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylthymine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9500000000-1a1ea6e99f2fe5161ada2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylthymine 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 - 3-Methylthymine 10V, Positive-QTOFsplash10-0006-5900000000-4eb1ac2f338e75b53db42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthymine 20V, Positive-QTOFsplash10-0006-9600000000-9397b62c7b6f74327ab92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthymine 40V, Positive-QTOFsplash10-000f-9000000000-4044ff7bd44b27c602132021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthymine 10V, Negative-QTOFsplash10-000i-1900000000-20ff3ab29e05c08675fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthymine 20V, Negative-QTOFsplash10-0006-9000000000-808116eeb975e4cdfa9b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthymine 40V, Negative-QTOFsplash10-0006-9000000000-50d7597cfd9e56cbb8502021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID109824
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123209
PDB IDNot Available
ChEBI ID74766
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details
1. Alpha-ketoglutarate-dependent dioxygenase FTO
General function:
Not Available
Specific function:
RNA demethylase that mediates oxidative demethylation of different RNA species, such as mRNAs, tRNAs and snRNAs, and acts as a regulator of fat mass, adipogenesis and energy homeostasis (PubMed:17991826, PubMed:18775698, PubMed:28002401). Specifically demethylates N(6)-methyladenosine (m6A) RNA, the most prevalent internal modification of messenger RNA (mRNA) in higher eukaryotes (PubMed:28002401). M6A demethylation by FTO affects mRNA expression and stability (By similarity). Also able to demethylate m6A in U6 small nuclear RNA (snRNA) (By similarity). Mediates demethylation of N(6),2'-O-dimethyladenosine cap (m6A(m)), by demethylating the N(6)-methyladenosine at the second transcribed position of mRNAs and U6 snRNA (PubMed:28002401). Demethylation of m6A(m) in the 5'-cap by FTO affects mRNA stability by promoting susceptibility to decapping (By similarity). Also acts as a tRNA demethylase by removing N(1)-methyladenine from various tRNAs (By similarity). Has no activity towards 1-methylguanine (By similarity). Has no detectable activity towards double-stranded DNA (By similarity). Also able to repair alkylated DNA and RNA by oxidative demethylation: demethylates single-stranded RNA containing 3-methyluracil, single-stranded DNA containing 3-methylthymine and has low demethylase activity towards single-stranded DNA containing 1-methyladenine or 3-methylcytosine (PubMed:17991826, PubMed:18775698). Ability to repair alkylated DNA and RNA is however unsure in vivo (PubMed:17991826, PubMed:18775698). Involved in the regulation of fat mass, adipogenesis and body weight, thereby contributing to the regulation of body size and body fat accumulation (PubMed:19234441, PubMed:19680540, PubMed:21076408, PubMed:23817550, PubMed:23300482). Involved in the regulation of thermogenesis and the control of adipocyte differentiation into brown or white fat cells (PubMed:19234441, PubMed:19680540). Regulates activity of the dopaminergic midbrain circuitry via its ability to demethylate m6A in mRNAs (PubMed:23817550).
Gene Name:
FTO
Uniprot ID:
Q8BGW1
Molecular weight:
58006.365
Enzyme Details
2. Alpha-ketoglutarate-dependent dioxygenase FTO
General function:
Not Available
Specific function:
RNA demethylase that mediates oxidative demethylation of different RNA species, such as mRNAs, tRNAs and snRNAs, and acts as a regulator of fat mass, adipogenesis and energy homeostasis (PubMed:22002720, PubMed:26458103, PubMed:28002401, PubMed:30197295, PubMed:26457839, PubMed:25452335). Specifically demethylates N(6)-methyladenosine (m6A) RNA, the most prevalent internal modification of messenger RNA (mRNA) in higher eukaryotes (PubMed:22002720, PubMed:26458103, PubMed:30197295, PubMed:26457839, PubMed:25452335). M6A demethylation by FTO affects mRNA expression and stability (PubMed:30197295). Also able to demethylate m6A in U6 small nuclear RNA (snRNA) (PubMed:30197295). Mediates demethylation of N(6),2'-O-dimethyladenosine cap (m6A(m)), by demethylating the N(6)-methyladenosine at the second transcribed position of mRNAs and U6 snRNA (PubMed:28002401, PubMed:30197295). Demethylation of m6A(m) in the 5'-cap by FTO affects mRNA stability by promoting susceptibility to decapping (PubMed:28002401). Also acts as a tRNA demethylase by removing N(1)-methyladenine from various tRNAs (PubMed:30197295). Has no activity towards 1-methylguanine (PubMed:20376003). Has no detectable activity towards double-stranded DNA (PubMed:20376003). Also able to repair alkylated DNA and RNA by oxidative demethylation: demethylates single-stranded RNA containing 3-methyluracil, single-stranded DNA containing 3-methylthymine and has low demethylase activity towards single-stranded DNA containing 1-methyladenine or 3-methylcytosine (PubMed:18775698, PubMed:20376003). Ability to repair alkylated DNA and RNA is however unsure in vivo (PubMed:18775698, PubMed:20376003). Involved in the regulation of fat mass, adipogenesis and body weight, thereby contributing to the regulation of body size and body fat accumulation (PubMed:18775698, PubMed:20376003). Involved in the regulation of thermogenesis and the control of adipocyte differentiation into brown or white fat cells (PubMed:26287746). Regulates activity of the dopaminergic midbrain circuitry via its ability to demethylate m6A in mRNAs (By similarity). Plays an oncogenic role in a number of acute myeloid leukemias by enhancing leukemic oncogene-mediated cell transformation: acts by mediating m6A demethylation of target transcripts such as MYC, CEBPA, ASB2 and RARA, leading to promote their expression (PubMed:28017614, PubMed:29249359).
Gene Name:
FTO
Uniprot ID:
Q9C0B1
Molecular weight:
58281.53
Enzyme Details
3. Alpha-ketoglutarate-dependent dioxygenase AlkB
General function:
Not Available
Specific function:
Dioxygenase that repairs alkylated DNA and RNA containing 3-methylcytosine or 1-methyladenine by oxidative demethylation. Has highest activity towards 3-methylcytosine. Has lower activity towards alkylated DNA containing ethenoadenine, and no detectable activity towards 1-methylguanine or 3-methylthymine. Accepts double-stranded and single-stranded substrates. Requires molecular oxygen, alpha-ketoglutarate and iron. Provides extensive resistance to alkylating agents such as MMS and DMS (SN2 agents), but not to MMNG and MNU (SN1 agents).
Gene Name:
ALKB
Uniprot ID:
P05050
Molecular weight:
24075.315