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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 07:01:57 UTC
Update Date2021-09-14 15:00:09 UTC
HMDB IDHMDB0003904
Secondary Accession Numbers
  • HMDB03904
Metabolite Identification
Common Name2-(a-Hydroxyethyl)thiamine diphosphate
Description2-(a-Hydroxyethyl)thiamine diphosphate, also known as 2-hydroxyethyl-THPP, belongs to the class of organic compounds known as thiamine phosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group. 2-(a-Hydroxyethyl)thiamine diphosphate exists in all living species, ranging from bacteria to plants to humans. 2-(a-Hydroxyethyl)thiamine diphosphate 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 2-(a-hydroxyethyl)thiamine diphosphate a potential biomarker for the consumption of these foods. 2-(a-Hydroxyethyl)thiamine diphosphate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 2-(a-Hydroxyethyl)thiamine diphosphate.
Structure
Data?1582752289
Synonyms
ValueSource
2-(alpha-Hydroxyethyl)thiamine diphosphateChEBI
2-Hydroxyethyl-THPPChEBI
2-(a-Hydroxyethyl)thiamine diphosphoric acidGenerator
2-(alpha-Hydroxyethyl)thiamine diphosphoric acidGenerator
2-(Α-hydroxyethyl)thiamine diphosphateGenerator
2-(Α-hydroxyethyl)thiamine diphosphoric acidGenerator
3-[(4-amino-2-Methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)- P,p'-dioxideHMDB
3-[(4-amino-2-Methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-5-(2-hydroxyethyl)-4-methyl- 5-(trihydrogen pyrophosphate) (8ci)HMDB
ThiazoliumHMDB
Chemical FormulaC14H23N4O8P2S
Average Molecular Weight469.367
Monoisotopic Molecular Weight469.071182446
IUPAC Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
Traditional Name2-Hydroxyethyl-ThPP
CAS Registry Number10055-47-7
SMILES
CC(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1
InChI Identifier
InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1
InChI KeyRRUVJGASJONMDY-UHFFFAOYSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiamine phosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentThiamine phosphates
Alternative Parents
Substituents
  • Thiamine-phosphate
  • Organic pyrophosphate
  • 2,4,5-trisubstituted 1,3-thiazole
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Imidolactam
  • Heteroaromatic compound
  • Azole
  • Thiazole
  • Secondary alcohol
  • Azacycle
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Primary amine
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic alcohol
  • Organic oxygen compound
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.401Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.09 g/LALOGPS
logP-0.67ALOGPS
logP-6.9ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)5.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area189.2 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity116.58 m³·mol⁻¹ChemAxon
Polarizability42.31 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]+201.56231661259
DarkChem[M-H]-196.10331661259
DeepCCS[M+H]+178.08830932474
DeepCCS[M-H]-175.43830932474
DeepCCS[M-2H]-209.93530932474
DeepCCS[M+Na]+186.130932474
AllCCS[M+H]+198.732859911
AllCCS[M+H-H2O]+196.832859911
AllCCS[M+NH4]+200.432859911
AllCCS[M+Na]+200.932859911
AllCCS[M-H]-193.532859911
AllCCS[M+Na-2H]-194.332859911
AllCCS[M+HCOO]-195.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(a-Hydroxyethyl)thiamine diphosphateCC(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S14715.2Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphateCC(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S12985.8Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphateCC(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S13854.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(a-Hydroxyethyl)thiamine diphosphate,1TMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N13780.0Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,1TMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N13799.0Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,1TMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13774.0Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,1TMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N13810.8Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N13714.9Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N13354.4Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N15644.6Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13710.7Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13335.7Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N15651.0Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N13724.1Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N13313.7Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N15725.9Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13729.6Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13458.0Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N15421.9Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #5CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N13744.5Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #5CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N13436.9Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #5CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N15419.6Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #6CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N13734.4Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #6CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N13441.4Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #6CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N15497.1Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #7CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13730.5Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #7CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13426.0Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #7CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N15476.1Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #8CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13761.3Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #8CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13499.8Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TMS,isomer #8CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N15690.9Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13681.7Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13372.3Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N15242.0Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #10CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13713.1Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #10CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13536.6Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #10CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N15148.2Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N13701.7Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N13371.1Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N15175.9Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N13678.4Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N13353.5Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N15286.3Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13701.0Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13357.7Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N15236.0Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #5CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13690.7Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #5CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13409.4Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #5CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N15379.5Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #6CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N13700.3Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #6CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N13471.2Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #6CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N15043.0Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #7CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13715.3Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #7CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13490.9Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #7CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N14946.0Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #8CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13723.3Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #8CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13547.2Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #8CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N15077.8Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #9CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13713.0Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #9CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13478.2Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TMS,isomer #9CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N14979.1Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N13673.5Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N13356.8Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N14916.4Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13716.0Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13390.4Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N14762.6Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13700.6Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13437.6Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N14847.3Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13713.3Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13375.6Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N14773.3Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #5CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13689.0Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #5CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13430.1Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #5CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N14919.4Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #6CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13725.1Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #6CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13499.5Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #6CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N14495.2Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #7CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13712.6Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #7CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13559.7Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #7CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N14644.0Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #8CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13708.5Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #8CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13547.8Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,4TMS,isomer #8CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N14651.9Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,5TMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13729.1Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,5TMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13399.7Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,5TMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N14339.6Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,5TMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13717.3Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,5TMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13450.0Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,5TMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N14460.1Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,5TMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13715.2Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,5TMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13434.5Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,5TMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N14458.1Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,5TMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13715.7Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,5TMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13548.8Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,5TMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N14206.2Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,1TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N14020.0Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,1TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N)=N14009.1Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,1TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N14000.8Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,1TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N14004.1Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N)=N14143.6Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N)=N13674.4Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N)=N15718.5Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N14130.3Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N13669.7Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N15722.7Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N14151.9Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N13649.4Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N15715.5Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N14144.8Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N13770.1Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N15519.1Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N14138.1Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N13755.0Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N15484.1Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N14149.0Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N13750.4Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N15593.2Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N14118.4Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N13756.2Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N15537.6Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N14157.4Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N13830.7Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,2TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N15631.1Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N14244.1Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N13798.7Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N15346.2Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #10CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N14278.8Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #10CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N13995.4Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #10CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N15240.5Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N14280.1Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N13819.9Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N15292.9Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N14251.6Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N13776.9Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N15390.0Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N14265.5Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N13816.6Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N15349.1Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N14273.2Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N13877.4Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N15421.7Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=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)=C2C)C(N)=N14243.0Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=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)=C2C)C(N)=N13876.9Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=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)=C2C)C(N)=N15156.3Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N14256.0Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N13929.6Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N15085.5Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N14290.8Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N13998.8Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N15180.5Standard polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #9CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N14260.8Semi standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #9CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N13911.9Standard non polar33892256
2-(a-Hydroxyethyl)thiamine diphosphate,3TBDMS,isomer #9CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2C)C(N[Si](C)(C)C(C)(C)C)=N15124.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(a-Hydroxyethyl)thiamine diphosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-7935300000-0b34a7fca682f8a54c082017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(a-Hydroxyethyl)thiamine diphosphate GC-MS (1 TMS) - 70eV, Positivesplash10-004j-6902440000-140c534b7a34d2b16ee42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(a-Hydroxyethyl)thiamine diphosphate 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 - 2-(a-Hydroxyethyl)thiamine diphosphate 10V, Positive-QTOFsplash10-00di-0010900000-edc3bde291066610b2572016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(a-Hydroxyethyl)thiamine diphosphate 20V, Positive-QTOFsplash10-0002-6105900000-00a7fd6e1e5ff7ec29f32016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(a-Hydroxyethyl)thiamine diphosphate 40V, Positive-QTOFsplash10-000t-8890500000-4cdd741793f8ee1a2bec2016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(a-Hydroxyethyl)thiamine diphosphate 10V, Negative-QTOFsplash10-014i-0000900000-7931ef394e437f66ed472016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(a-Hydroxyethyl)thiamine diphosphate 20V, Negative-QTOFsplash10-001i-9100200000-d75312b43c4b5a131db62016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(a-Hydroxyethyl)thiamine diphosphate 40V, Negative-QTOFsplash10-00bj-9000000000-6e1658898bc7c721e4742016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(a-Hydroxyethyl)thiamine diphosphate 10V, Positive-QTOFsplash10-00xr-0603900000-82b7c28c4be6ddfaa3f22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(a-Hydroxyethyl)thiamine diphosphate 20V, Positive-QTOFsplash10-00dj-0907300000-f357687aa15a122efae02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(a-Hydroxyethyl)thiamine diphosphate 40V, Positive-QTOFsplash10-00di-2900000000-4e0cf5cd46cb10b9f12f2021-09-23Wishart 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 IDFDB023246
KNApSAcK IDNot Available
Chemspider ID389468
KEGG Compound IDC05125
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440568
PDB IDNot Available
ChEBI ID978
Food Biomarker OntologyNot Available
VMH IDM00561
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Involved in catalytic activity
Specific function:
The pyruvate dehydrogenase complex catalyzes the overall conversion of pyruvate to acetyl-CoA and CO(2), and thereby links the glycolytic pathway to the tricarboxylic cycle.
Gene Name:
PDHB
Uniprot ID:
P11177
Molecular weight:
39233.1
Reactions
Pyruvic acid + Thiamine pyrophosphate → 2-(a-Hydroxyethyl)thiamine diphosphate + Carbon dioxidedetails
2-(a-Hydroxyethyl)thiamine diphosphate + Enzyme N6-(lipoyl)lysine → [Dihydrolipoyllysine-residue acetyltransferase] S-acetyldihydrolipoyllysine + Thiamine pyrophosphatedetails
General function:
Involved in oxidoreductase activity, acting on the aldehyde or oxo group of donors, disulfide as acceptor
Specific function:
The pyruvate dehydrogenase complex catalyzes the overall conversion of pyruvate to acetyl-CoA and CO(2), and thereby links the glycolytic pathway to the tricarboxylic cycle.
Gene Name:
PDHA1
Uniprot ID:
P08559
Molecular weight:
43295.255
Reactions
Pyruvic acid + Thiamine pyrophosphate → 2-(a-Hydroxyethyl)thiamine diphosphate + Carbon dioxidedetails
2-(a-Hydroxyethyl)thiamine diphosphate + Enzyme N6-(lipoyl)lysine → [Dihydrolipoyllysine-residue acetyltransferase] S-acetyldihydrolipoyllysine + Thiamine pyrophosphatedetails
General function:
Involved in oxidoreductase activity, acting on the aldehyde or oxo group of donors, disulfide as acceptor
Specific function:
The pyruvate dehydrogenase complex catalyzes the overall conversion of pyruvate to acetyl-CoA and CO(2), and thereby links the glycolytic pathway to the tricarboxylic cycle.
Gene Name:
PDHA2
Uniprot ID:
P29803
Molecular weight:
42932.855
Reactions
Pyruvic acid + Thiamine pyrophosphate → 2-(a-Hydroxyethyl)thiamine diphosphate + Carbon dioxidedetails
2-(a-Hydroxyethyl)thiamine diphosphate + Enzyme N6-(lipoyl)lysine → [Dihydrolipoyllysine-residue acetyltransferase] S-acetyldihydrolipoyllysine + Thiamine pyrophosphatedetails
General function:
Involved in oxoglutarate dehydrogenase (succinyl-transferring) activity
Specific function:
The 2-oxoglutarate dehydrogenase complex catalyzes the overall conversion of 2-oxoglutarate to succinyl-CoA and CO(2). It contains multiple copies of three enzymatic components: 2-oxoglutarate dehydrogenase (E1), dihydrolipoamide succinyltransferase (E2) and lipoamide dehydrogenase (E3).
Gene Name:
OGDH
Uniprot ID:
Q02218
Molecular weight:
48179.59
General function:
Involved in magnesium ion binding
Specific function:
Not Available
Gene Name:
ILVBL
Uniprot ID:
A1L0T0
Molecular weight:
67867.2