Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:46:10 UTC
HMDB IDHMDB0001274
Secondary Accession Numbers
  • HMDB01274
Metabolite Identification
Common NamedTDP
DescriptiondTDP, also known as deoxy-TDP, belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside diphosphates. These are pyrimidine nucleotides with a diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. dTDP is an extremely weak basic (essentially neutral) compound (based on its pKa). dTDP exists in all living species, ranging from bacteria to humans. Outside of the human body, dTDP has been detected, but not quantified in, several different foods, such as brussel sprouts, wheats, herbs and spices, papaya, and red raspberries. This could make dTDP a potential biomarker for the consumption of these foods. A thymidine phosphate having a diphosphate group at the 5'-position.
Structure
Data?1582752189
Synonyms
ValueSource
2'-Deoxyribosylthymine 5'-(trihydrogen diphosphate)ChEBI
Deoxy-TDPChEBI
Deoxythymidine 5'-diphosphateChEBI
Thymidine 5'-diphosphateChEBI
Thymidine 5'-pyrophosphateChEBI
THYMIDINE-5'- diphosphATEChEBI
2'-Deoxyribosylthymine 5'-(trihydrogen diphosphoric acid)Generator
Deoxythymidine 5'-diphosphoric acidGenerator
Thymidine 5'-diphosphoric acidGenerator
Thymidine 5'-pyrophosphoric acidGenerator
THYMIDINE-5'- diphosphoric acidGenerator
TDPHMDB
Chemical FormulaC10H16N2O11P2
Average Molecular Weight402.1884
Monoisotopic Molecular Weight402.022932388
IUPAC Name{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid
Traditional NamedTDP
CAS Registry Number491-97-4
SMILES
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O
InChI Identifier
InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChI KeyUJLXYODCHAELLY-XLPZGREQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside diphosphates. These are pyrimidine nucleotides with a diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleotides
Sub ClassPyrimidine deoxyribonucleotides
Direct ParentPyrimidine 2'-deoxyribonucleoside diphosphates
Alternative Parents
Substituents
  • Pyrimidine 2'-deoxyribonucleoside diphosphate
  • Organic pyrophosphate
  • Pyrimidone
  • Monoalkyl phosphate
  • Hydropyrimidine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Alkyl phosphate
  • Heteroaromatic compound
  • Vinylogous amide
  • Tetrahydrofuran
  • Lactam
  • Urea
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available172.111http://allccs.zhulab.cn/database/detail?ID=AllCCS00000120
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.94 g/LALOGPS
logP-0.87ALOGPS
logP-1.7ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area192.16 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity77.16 m³·mol⁻¹ChemAxon
Polarizability32.12 ųChemAxon
Number of Rings2ChemAxon
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]+185.81931661259
DarkChem[M-H]-181.41631661259
AllCCS[M+H]+183.06132859911
AllCCS[M-H]-176.85132859911
DeepCCS[M+H]+172.95230932474
DeepCCS[M-H]-170.59430932474
DeepCCS[M-2H]-203.95630932474
DeepCCS[M+Na]+179.22130932474
AllCCS[M+H]+183.132859911
AllCCS[M+H-H2O]+180.632859911
AllCCS[M+NH4]+185.432859911
AllCCS[M+Na]+186.032859911
AllCCS[M-H]-176.932859911
AllCCS[M+Na-2H]-177.032859911
AllCCS[M+HCOO]-177.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
dTDPCC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O4242.4Standard polar33892256
dTDPCC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O2385.6Standard non polar33892256
dTDPCC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O3473.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
dTDP,1TMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)[NH]C1=O3110.3Semi standard non polar33892256
dTDP,1TMS,isomer #2CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O3185.6Semi standard non polar33892256
dTDP,1TMS,isomer #3CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3162.3Semi standard non polar33892256
dTDP,1TMS,isomer #4CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O3168.9Semi standard non polar33892256
dTDP,2TMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O3107.6Semi standard non polar33892256
dTDP,2TMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O3231.7Standard non polar33892256
dTDP,2TMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O4680.3Standard polar33892256
dTDP,2TMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3114.2Semi standard non polar33892256
dTDP,2TMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3228.8Standard non polar33892256
dTDP,2TMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O4746.7Standard polar33892256
dTDP,2TMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O3105.8Semi standard non polar33892256
dTDP,2TMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O3227.8Standard non polar33892256
dTDP,2TMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O5090.9Standard polar33892256
dTDP,2TMS,isomer #4CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3167.9Semi standard non polar33892256
dTDP,2TMS,isomer #4CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3294.8Standard non polar33892256
dTDP,2TMS,isomer #4CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O4430.6Standard polar33892256
dTDP,2TMS,isomer #5CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O3148.9Semi standard non polar33892256
dTDP,2TMS,isomer #5CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O3285.6Standard non polar33892256
dTDP,2TMS,isomer #5CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O4752.5Standard polar33892256
dTDP,2TMS,isomer #6CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3173.2Semi standard non polar33892256
dTDP,2TMS,isomer #6CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3285.1Standard non polar33892256
dTDP,2TMS,isomer #6CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O4456.8Standard polar33892256
dTDP,2TMS,isomer #7CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3156.6Semi standard non polar33892256
dTDP,2TMS,isomer #7CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3281.8Standard non polar33892256
dTDP,2TMS,isomer #7CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O4813.9Standard polar33892256
dTDP,3TMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3134.7Semi standard non polar33892256
dTDP,3TMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3277.7Standard non polar33892256
dTDP,3TMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O4219.3Standard polar33892256
dTDP,3TMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O3086.1Semi standard non polar33892256
dTDP,3TMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O3283.3Standard non polar33892256
dTDP,3TMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O4459.5Standard polar33892256
dTDP,3TMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3137.0Semi standard non polar33892256
dTDP,3TMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3270.1Standard non polar33892256
dTDP,3TMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O4224.3Standard polar33892256
dTDP,3TMS,isomer #4CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3106.8Semi standard non polar33892256
dTDP,3TMS,isomer #4CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3276.1Standard non polar33892256
dTDP,3TMS,isomer #4CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O4535.7Standard polar33892256
dTDP,3TMS,isomer #5CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3200.0Semi standard non polar33892256
dTDP,3TMS,isomer #5CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3319.4Standard non polar33892256
dTDP,3TMS,isomer #5CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3965.9Standard polar33892256
dTDP,3TMS,isomer #6CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3142.4Semi standard non polar33892256
dTDP,3TMS,isomer #6CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3331.0Standard non polar33892256
dTDP,3TMS,isomer #6CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O4264.0Standard polar33892256
dTDP,3TMS,isomer #7CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3143.0Semi standard non polar33892256
dTDP,3TMS,isomer #7CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3326.0Standard non polar33892256
dTDP,3TMS,isomer #7CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O4269.0Standard polar33892256
dTDP,4TMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3162.1Semi standard non polar33892256
dTDP,4TMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3290.8Standard non polar33892256
dTDP,4TMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O3788.8Standard polar33892256
dTDP,4TMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3144.3Semi standard non polar33892256
dTDP,4TMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3293.6Standard non polar33892256
dTDP,4TMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O4049.0Standard polar33892256
dTDP,4TMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3146.5Semi standard non polar33892256
dTDP,4TMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3291.1Standard non polar33892256
dTDP,4TMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O4036.4Standard polar33892256
dTDP,4TMS,isomer #4CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3181.6Semi standard non polar33892256
dTDP,4TMS,isomer #4CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3334.4Standard non polar33892256
dTDP,4TMS,isomer #4CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3813.3Standard polar33892256
dTDP,5TMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3199.2Semi standard non polar33892256
dTDP,5TMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3277.1Standard non polar33892256
dTDP,5TMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O3635.5Standard polar33892256
dTDP,1TBDMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)[NH]C1=O3366.0Semi standard non polar33892256
dTDP,1TBDMS,isomer #2CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O3431.5Semi standard non polar33892256
dTDP,1TBDMS,isomer #3CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O3419.0Semi standard non polar33892256
dTDP,1TBDMS,isomer #4CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3387.3Semi standard non polar33892256
dTDP,2TBDMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O3586.3Semi standard non polar33892256
dTDP,2TBDMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O3662.8Standard non polar33892256
dTDP,2TBDMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O4779.0Standard polar33892256
dTDP,2TBDMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O3591.8Semi standard non polar33892256
dTDP,2TBDMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O3663.0Standard non polar33892256
dTDP,2TBDMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O4838.3Standard polar33892256
dTDP,2TBDMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3564.4Semi standard non polar33892256
dTDP,2TBDMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3645.3Standard non polar33892256
dTDP,2TBDMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O5015.0Standard polar33892256
dTDP,2TBDMS,isomer #4CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O3621.5Semi standard non polar33892256
dTDP,2TBDMS,isomer #4CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O3677.3Standard non polar33892256
dTDP,2TBDMS,isomer #4CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O4593.1Standard polar33892256
dTDP,2TBDMS,isomer #5CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3606.8Semi standard non polar33892256
dTDP,2TBDMS,isomer #5CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3681.4Standard non polar33892256
dTDP,2TBDMS,isomer #5CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O4798.3Standard polar33892256
dTDP,2TBDMS,isomer #6CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O3621.9Semi standard non polar33892256
dTDP,2TBDMS,isomer #6CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O3659.2Standard non polar33892256
dTDP,2TBDMS,isomer #6CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O4617.8Standard polar33892256
dTDP,2TBDMS,isomer #7CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3606.5Semi standard non polar33892256
dTDP,2TBDMS,isomer #7CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3677.5Standard non polar33892256
dTDP,2TBDMS,isomer #7CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O4852.3Standard polar33892256
dTDP,3TBDMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O3810.0Semi standard non polar33892256
dTDP,3TBDMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O3856.2Standard non polar33892256
dTDP,3TBDMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O4391.8Standard polar33892256
dTDP,3TBDMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3760.7Semi standard non polar33892256
dTDP,3TBDMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3839.0Standard non polar33892256
dTDP,3TBDMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O4566.8Standard polar33892256
dTDP,3TBDMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O3809.0Semi standard non polar33892256
dTDP,3TBDMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O3829.8Standard non polar33892256
dTDP,3TBDMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O4405.0Standard polar33892256
dTDP,3TBDMS,isomer #4CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3766.6Semi standard non polar33892256
dTDP,3TBDMS,isomer #4CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3840.0Standard non polar33892256
dTDP,3TBDMS,isomer #4CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O4633.6Standard polar33892256
dTDP,3TBDMS,isomer #5CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O3833.4Semi standard non polar33892256
dTDP,3TBDMS,isomer #5CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O3855.7Standard non polar33892256
dTDP,3TBDMS,isomer #5CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O4166.2Standard polar33892256
dTDP,3TBDMS,isomer #6CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3795.7Semi standard non polar33892256
dTDP,3TBDMS,isomer #6CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3867.6Standard non polar33892256
dTDP,3TBDMS,isomer #6CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O4393.0Standard polar33892256
dTDP,3TBDMS,isomer #7CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3793.7Semi standard non polar33892256
dTDP,3TBDMS,isomer #7CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3843.0Standard non polar33892256
dTDP,3TBDMS,isomer #7CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O4404.3Standard polar33892256
dTDP,4TBDMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O3997.5Semi standard non polar33892256
dTDP,4TBDMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O3925.7Standard non polar33892256
dTDP,4TBDMS,isomer #1CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O4040.9Standard polar33892256
dTDP,4TBDMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3970.3Semi standard non polar33892256
dTDP,4TBDMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3954.0Standard non polar33892256
dTDP,4TBDMS,isomer #2CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O4213.5Standard polar33892256
dTDP,4TBDMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3972.1Semi standard non polar33892256
dTDP,4TBDMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3932.3Standard non polar33892256
dTDP,4TBDMS,isomer #3CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O4218.8Standard polar33892256
dTDP,4TBDMS,isomer #4CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3989.9Semi standard non polar33892256
dTDP,4TBDMS,isomer #4CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3950.6Standard non polar33892256
dTDP,4TBDMS,isomer #4CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O4027.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - dTDP GC-MS (Non-derivatized) - 70eV, Positivesplash10-004m-6922000000-78987adf8e4b2b4baa772017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - dTDP GC-MS (1 TMS) - 70eV, Positivesplash10-00dm-9341200000-af3e3a557688731137d22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - dTDP GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - dTDP LC-ESI-QTOF , negative-QTOFsplash10-0kdi-9720700000-003f87d03143415a6bf92017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dTDP 10V, Positive-QTOFsplash10-004i-0900000000-f02dc55e07c9935275d92015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dTDP 20V, Positive-QTOFsplash10-004i-4901000000-bc16523808594ec9a8062015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dTDP 40V, Positive-QTOFsplash10-004i-5900000000-2199218952cf36a3e3a22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dTDP 10V, Negative-QTOFsplash10-0udi-2607900000-696f76b41235895dc2962015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dTDP 20V, Negative-QTOFsplash10-004i-9801000000-9bc55b2280dfcf3aed1d2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dTDP 40V, Negative-QTOFsplash10-004i-9100000000-d33e29452de0777eaa0d2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dTDP 10V, Negative-QTOFsplash10-0udi-1100900000-bedafc8a6d3579ef14762021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dTDP 20V, Negative-QTOFsplash10-004i-9102100000-8cad78608dae5988a8c12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dTDP 40V, Negative-QTOFsplash10-004i-9000000000-0ff3218786dbaaac7dea2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dTDP 10V, Positive-QTOFsplash10-004i-0920500000-ccf96f505a327015ed672021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dTDP 20V, Positive-QTOFsplash10-004i-2910000000-857f636dcd89f8378f362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dTDP 40V, Positive-QTOFsplash10-004i-2910000000-b95a62414e3f309b00bb2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Mitochondria
  • Nucleus
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 IDDB03103
Phenol Explorer Compound IDNot Available
FooDB IDFDB022528
KNApSAcK IDC00019696
Chemspider ID144320
KEGG Compound IDC00363
BioCyc IDTDP
BiGG ID34750
Wikipedia LinkThymidine_diphosphate
METLIN ID6129
PubChem Compound164628
PDB IDNot Available
ChEBI ID18075
Food Biomarker OntologyNot Available
VMH IDDTDP
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceRupprath, Carsten; Kopp, Maren; Hirtz, Dennis; Mueller, Rolf; Elling, Lothar. An enzyme module system for in situ regeneration of deoxythymidine 5'-diphosphate (dTDP)-activated deoxy sugars. Advanced Synthesis & Catalysis (2007), 349(8+9), 1489-1496.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Bialkowski K, Kasprzak KS: Inhibition of 8-oxo-2'-deoxyguanosine 5'-triphosphate pyrophosphohydrolase (8-oxo-dGTPase) activity of the antimutagenic human MTH1 protein by nucleoside 5'-diphosphates. Free Radic Biol Med. 2003 Sep 15;35(6):595-602. [PubMed:12957652 ]
  2. Dahlmann N: Human serum thymidine triphosphate nucleotidohydrolase: purification and properties of a new enzyme. Biochemistry. 1982 Dec 21;21(26):6634-9. [PubMed:6297538 ]
  3. Xu Y, Singh KV, Qin X, Murray BE, Weinstock GM: Analysis of a gene cluster of Enterococcus faecalis involved in polysaccharide biosynthesis. Infect Immun. 2000 Feb;68(2):815-23. [PubMed:10639451 ]
  4. Vallon O: New sequence motifs in flavoproteins: evidence for common ancestry and tools to predict structure. Proteins. 2000 Jan 1;38(1):95-114. [PubMed:10651042 ]
  5. Sheu SJ, Wu SN: Mechanism of inhibitory actions of oxidizing agents on calcium-activated potassium current in cultured pigment epithelial cells of the human retina. Invest Ophthalmol Vis Sci. 2003 Mar;44(3):1237-44. [PubMed:12601054 ]
  6. Costantini P, Belzacq AS, Vieira HL, Larochette N, de Pablo MA, Zamzami N, Susin SA, Brenner C, Kroemer G: Oxidation of a critical thiol residue of the adenine nucleotide translocator enforces Bcl-2-independent permeability transition pore opening and apoptosis. Oncogene. 2000 Jan 13;19(2):307-14. [PubMed:10645010 ]
  7. Ramaswamy SV, Amin AG, Goksel S, Stager CE, Dou SJ, El Sahly H, Moghazeh SL, Kreiswirth BN, Musser JM: Molecular genetic analysis of nucleotide polymorphisms associated with ethambutol resistance in human isolates of Mycobacterium tuberculosis. Antimicrob Agents Chemother. 2000 Feb;44(2):326-36. [PubMed:10639358 ]
  8. Tomioka H: [Prospects for development of new antituberculous drugs]. Kekkaku. 2002 Aug;77(8):573-84. [PubMed:12235850 ]
  9. Kuo SY, Jiann BP, Lu YC, Chang HT, Chen WC, Huang JK, Jan CR: Thiol oxidation by 2,2'-dithiodipyridine induced calcium mobilization in MG63 human osteosarcoma cells. Life Sci. 2003 Feb 28;72(15):1733-43. [PubMed:12559394 ]
  10. Riener CK, Kada G, Gruber HJ: Quick measurement of protein sulfhydryls with Ellman's reagent and with 4,4'-dithiodipyridine. Anal Bioanal Chem. 2002 Jul;373(4-5):266-76. Epub 2002 Jun 6. [PubMed:12110978 ]
  11. Ahmed IH, Manning G, Wassenaar TM, Cawthraw S, Newell DG: Identification of genetic differences between two Campylobacter jejuni strains with different colonization potentials. Microbiology. 2002 Apr;148(Pt 4):1203-12. [PubMed:11932464 ]
  12. Kuo SY, Ho CM, Chen WC, Jan CR: Sulfhydryl modification by 4,4'-dithiodipyridine induces calcium mobilization in human osteoblast-like cells. Arch Toxicol. 2003 Nov;77(11):630-7. Epub 2003 Aug 20. [PubMed:12928766 ]

Only showing the first 10 proteins. There are 26 proteins in total.

Enzymes

General function:
Involved in thymidylate kinase activity
Specific function:
Catalyzes the conversion of dTMP to dTDP.
Gene Name:
DTYMK
Uniprot ID:
P23919
Molecular weight:
23819.105
Reactions
Adenosine triphosphate + 5-Thymidylic acid → ADP + dTDPdetails
General function:
Involved in hydrolase activity
Specific function:
In the nervous system, could hydrolyze ATP and other nucleotides to regulate purinergic neurotransmission. Could also be implicated in the prevention of platelet aggregation by hydrolyzing platelet-activating ADP to AMP. Hydrolyzes ATP and ADP equally well.
Gene Name:
ENTPD1
Uniprot ID:
P49961
Molecular weight:
58706.0
Reactions
dTDP + Water → 5-Thymidylic acid + Phosphatedetails
Thymidine 5'-triphosphate + Water → dTDP + Phosphatedetails
General function:
Involved in calcium ion binding
Specific function:
Calcium-dependent nucleotidase with a preference for UDP. The order of activity with different substrates is UDP > GDP > UTP > GTP. Has very low activity towards ADP and even lower activity towards ATP. Does not hydrolyze AMP and GMP. Involved in proteoglycan synthesis.
Gene Name:
CANT1
Uniprot ID:
Q8WVQ1
Molecular weight:
44839.24
General function:
Involved in hydrolase activity
Specific function:
Has a threefold preference for the hydrolysis of ATP over ADP.
Gene Name:
ENTPD3
Uniprot ID:
O75355
Molecular weight:
59104.76
Reactions
dTDP + Water → 5-Thymidylic acid + Phosphatedetails
Thymidine 5'-triphosphate + Water → dTDP + Phosphatedetails
General function:
Involved in ATP binding
Specific function:
Phosphorylates uridine and cytidine to uridine monophosphate and cytidine monophosphate. Does not phosphorylate deoxyribonucleosides or purine ribonucleosides. Can use ATP or GTP as a phosphate donor. Can also phosphorylate cytidine and uridine nucleoside analogs such as 6-azauridine, 5-fluorouridine, 4-thiouridine, 5-bromouridine, N(4)-acetylcytidine, N(4)-benzoylcytidine, 5-fluorocytidine, 2-thiocytidine, 5-methylcytidine, and N(4)-anisoylcytidine.
Gene Name:
UCK1
Uniprot ID:
Q9HA47
Molecular weight:
22760.43
Reactions
Thymidine 5'-triphosphate + Cytidine → dTDP + Cytidine monophosphatedetails
Thymidine 5'-triphosphate + Uridine → dTDP + Uridine 5'-monophosphatedetails
General function:
Involved in nucleoside diphosphate kinase activity
Specific function:
Major role in the synthesis of nucleoside triphosphates other than ATP (By similarity).
Gene Name:
NME4
Uniprot ID:
O00746
Molecular weight:
20658.45
Reactions
Adenosine triphosphate + dTDP → ADP + Thymidine 5'-triphosphatedetails
General function:
Involved in nucleoside diphosphate kinase activity
Specific function:
Major role in the synthesis of nucleoside triphosphates other than ATP. Possesses nucleoside-diphosphate kinase, serine/threonine-specific protein kinase, geranyl and farnesyl pyrophosphate kinase, histidine protein kinase and 3'-5' exonuclease activities. Involved in cell proliferation, differentiation and development, signal transduction, G protein-coupled receptor endocytosis, and gene expression. Required for neural development including neural patterning and cell fate determination.
Gene Name:
NME1
Uniprot ID:
P15531
Molecular weight:
17148.635
Reactions
Adenosine triphosphate + dTDP → ADP + Thymidine 5'-triphosphatedetails
General function:
Involved in nucleoside diphosphate kinase activity
Specific function:
Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate.
Gene Name:
NME7
Uniprot ID:
Q9Y5B8
Molecular weight:
42491.365
Reactions
Adenosine triphosphate + dTDP → ADP + Thymidine 5'-triphosphatedetails
General function:
Involved in nucleoside diphosphate kinase activity
Specific function:
Major role in the synthesis of nucleoside triphosphates other than ATP. Negatively regulates Rho activity by interacting with AKAP13/LBC. Acts as a transcriptional activator of the MYC gene; binds DNA non-specifically (PubMed:8392752). Exhibits histidine protein kinase activity.
Gene Name:
NME2
Uniprot ID:
P22392
Molecular weight:
30136.92
Reactions
Adenosine triphosphate + dTDP → ADP + Thymidine 5'-triphosphatedetails
General function:
Involved in nucleoside diphosphate kinase activity
Specific function:
Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Probably has a role in normal hematopoiesis by inhibition of granulocyte differentiation and induction of apoptosis.
Gene Name:
NME3
Uniprot ID:
Q13232
Molecular weight:
19014.85
Reactions
Adenosine triphosphate + dTDP → ADP + Thymidine 5'-triphosphatedetails

Only showing the first 10 proteins. There are 26 proteins in total.