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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-06-11 10:27:15 UTC
Update Date2021-09-14 14:59:40 UTC
HMDB IDHMDB0006744
Secondary Accession Numbers
  • HMDB06744
Metabolite Identification
Common Name3-Carboxy-1-hydroxypropylthiamine diphosphate
Description3-Carboxy-1-hydroxypropyl-ThPP is an intermediate in Citrate cycle (TCA cycle). 3-Carboxy-1-hydroxypropyl-ThPP is the second to last step in the synthesis of Succinyl-CoA and is converted from 2-Oxoglutarate via the enzyme 2-oxoglutarate dehydrogenase E1 component (EC.1.2.4.2). It is then converted to S-Succinyldihydrolipoamide-E via the enzyme 2-oxoglutarate dehydrogenase E1 component (EC.1.2.4.2).
Structure
Data?1582752403
Synonyms
ValueSource
2-(3-Carboxy-1-hydroxypropyl)thiamine diphosphateChEBI
3-Carboxy-1-hydroxypropyl-THPPChEBI
Succinate semialdehyde-thiamin diphosphateKegg
2-(3-Carboxy-1-hydroxypropyl)thiamine diphosphoric acidGenerator
Succinic acid semialdehyde-thiamin diphosphoric acidGenerator
3-Carboxy-1-hydroxypropylthiamine diphosphoric acidGenerator
3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-iumHMDB
Chemical FormulaC16H25N4O10P2S
Average Molecular Weight527.403
Monoisotopic Molecular Weight527.076661754
IUPAC Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Traditional Name3-carboxy-1-hydroxypropyl-thpp
CAS Registry NumberNot Available
SMILES
CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC(C(O)CCC(O)=O)=[N+]1CC1=C(N)N=C(C)N=C1
InChI Identifier
InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1
InChI KeyZWUKRGPVMMTMAF-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
  • Imidolactam
  • Phosphoric acid ester
  • Alkyl phosphate
  • Azole
  • Heteroaromatic compound
  • Thiazole
  • Amino acid or derivatives
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organonitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Primary amine
  • Aromatic alcohol
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.054 g/LALOGPS
logP-0.64ALOGPS
logP-7.3ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)5.54ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area226.5 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity127.37 m³·mol⁻¹ChemAxon
Polarizability47.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+215.78231661259
DarkChem[M-H]-207.08731661259
DeepCCS[M+H]+190.62730932474
DeepCCS[M-H]-188.23130932474
DeepCCS[M-2H]-221.48230932474
DeepCCS[M+Na]+197.84630932474
AllCCS[M+H]+208.432859911
AllCCS[M+H-H2O]+207.032859911
AllCCS[M+NH4]+209.732859911
AllCCS[M+Na]+210.132859911
AllCCS[M-H]-202.232859911
AllCCS[M+Na-2H]-203.232859911
AllCCS[M+HCOO]-204.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Carboxy-1-hydroxypropylthiamine diphosphateCC1=C(CCOP(O)(=O)OP(O)(O)=O)SC(C(O)CCC(O)=O)=[N+]1CC1=C(N)N=C(C)N=C15158.4Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphateCC1=C(CCOP(O)(=O)OP(O)(O)=O)SC(C(O)CCC(O)=O)=[N+]1CC1=C(N)N=C(C)N=C13209.8Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphateCC1=C(CCOP(O)(=O)OP(O)(O)=O)SC(C(O)CCC(O)=O)=[N+]1CC1=C(N)N=C(C)N=C14415.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Carboxy-1-hydroxypropylthiamine diphosphate,1TMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N14270.4Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,1TMS,isomer #2CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N14237.4Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,1TMS,isomer #3CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N14342.0Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,1TMS,isomer #4CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N14320.8Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,1TMS,isomer #5CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N14353.5Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N14123.6Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N14256.0Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TMS,isomer #11CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N14269.0Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TMS,isomer #12CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N14277.2Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TMS,isomer #2CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N14207.2Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TMS,isomer #3CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N14206.2Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TMS,isomer #4CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N14229.9Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TMS,isomer #5CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N14187.2Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N14180.7Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N14207.7Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N14259.1Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N14282.9Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N14073.1Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N13677.1Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N16323.2Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N14161.8Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N13828.8Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N15983.0Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #11CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N14119.2Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #11CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N13794.7Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #11CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N16124.7Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #12CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N14166.1Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #12CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13814.0Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #12CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N16038.8Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #13CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N14149.6Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #13CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13869.8Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #13CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N16225.6Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #14CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N14192.8Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #14CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N13799.6Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #14CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N15825.0Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #15CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N14222.7Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #15CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13832.7Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #15CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N15703.3Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #16CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N14201.9Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #16CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13888.8Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #16CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N15876.2Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #17CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N14215.1Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #17CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13818.9Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #17CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N15744.1Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #18CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N14196.8Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #18CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13876.1Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #18CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N15939.8Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #2CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N14075.1Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #2CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13667.1Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #2CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N16327.4Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #3CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N14136.1Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #3CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N13680.9Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #3CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N16304.7Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #4CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N14145.5Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #4CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13669.9Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #4CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N16062.1Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #5CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N14175.8Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #5CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N13684.4Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #5CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N15983.0Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #6CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N14144.4Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #6CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N13648.1Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #6CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N16110.6Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #7CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N14173.4Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #7CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13675.8Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #7CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N16037.8Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #8CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N14156.0Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #8CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13726.4Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #8CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N16217.4Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N14124.7Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13812.9Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N16072.7Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N14073.4Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N13666.7Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N15899.7Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #10CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14135.0Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #10CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N13733.1Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #10CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N15701.6Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #11CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14088.3Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #11CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N13790.3Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #11CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N15670.5Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #12CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14158.3Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #12CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N13830.2Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #12CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N15491.8Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #13CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14137.2Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #13CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N13887.7Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #13CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N15619.2Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #14CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14156.5Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #14CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N13816.3Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #14CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N15513.4Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #15CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14129.8Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #15CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N13877.8Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #15CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N15686.9Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #16CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14208.3Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #16CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N13825.2Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #16CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N15203.7Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #17CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14178.3Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #17CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N13890.2Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #17CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N15381.1Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #18CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14176.0Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #18CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N13874.3Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #18CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N15399.3Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #2CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N14134.0Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #2CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N13695.8Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #2CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N15742.1Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #3CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N14067.4Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #3CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N13642.9Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #3CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N15928.5Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #4CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N14132.2Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #4CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N13690.5Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #4CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N15805.7Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #5CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N14110.3Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #5CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N13738.2Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #5CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N15931.6Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #6CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14123.4Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #6CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N13643.3Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #6CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N15665.0Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #7CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14171.3Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #7CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N13693.7Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #7CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N15509.1Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #8CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14138.7Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #8CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N13737.0Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #8CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N15634.1Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #9CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14161.9Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #9CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N13672.8Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,4TMS,isomer #9CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N15528.7Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N14081.5Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N13640.3Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N15533.1Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14133.1Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N13883.8Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N15151.4Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #11CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14134.9Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #11CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N13868.2Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #11CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N15154.9Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #12CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14174.8Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #12CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N13867.6Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #12CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14889.2Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #2CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N14141.9Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #2CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N13708.2Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #2CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N15273.1Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #3CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N14124.9Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #3CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N13740.0Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #3CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N15359.8Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #4CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N14142.0Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #4CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N13687.0Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #4CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N15277.7Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #5CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N14116.2Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #5CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N13737.3Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #5CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](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)=N15445.4Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #6CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14177.4Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #6CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N13685.5Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #6CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N15022.9Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #7CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14146.3Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #7CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N13740.3Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #7CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N15175.5Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #8CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14147.8Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #8CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N13717.5Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #8CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N15179.4Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14152.4Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N13824.0Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,5TMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14995.0Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,1TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N14520.6Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,1TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N14509.3Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,1TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N)=N14553.9Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,1TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N14541.6Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,1TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N14550.2Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N14584.6Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TBDMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14681.2Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TBDMS,isomer #11CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14690.2Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TBDMS,isomer #12CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14661.8Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14629.1Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14631.6Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14650.4Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14632.0Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14633.2Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14627.2Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14682.3Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,2TBDMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14689.8Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C(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)=N14687.3Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C(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)=N14082.4Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C(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)=N16338.2Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14719.9Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14243.2Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N16021.1Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #11CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14709.8Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #11CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14186.7Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #11CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N16154.8Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #12CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14721.7Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #12CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14241.2Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #12CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N16072.8Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #13CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14735.1Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #13CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14304.6Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #13CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N16169.1Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #14CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14761.9Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #14CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14165.5Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #14CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N15894.0Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #15CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14786.0Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #15CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14237.8Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #15CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N15803.5Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #16CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14776.7Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #16CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14300.9Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #16CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N15923.6Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #17CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14785.2Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #17CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14216.3Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #17CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N15851.8Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #18CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14775.5Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #18CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14300.8Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #18CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N15978.0Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C(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)=N14683.5Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C(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)=N14084.4Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C(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)=N16352.1Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C(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)=N14690.5Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C(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)=N14113.4Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C(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)=N16263.8Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14735.6Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14057.7Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N16111.3Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14755.1Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14097.4Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N16038.6Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14740.1Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14033.8Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N16161.8Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14753.3Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14097.7Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N16090.3Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14733.0Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N14152.0Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(CCC(=O)O)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)=N16183.4Standard polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14702.2Semi standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N14210.2Standard non polar33892256
3-Carboxy-1-hydroxypropylthiamine diphosphate,3TBDMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)CCC(=O)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)=N16104.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Carboxy-1-hydroxypropylthiamine diphosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ki2-8853930000-2d20db61c35c735c67262017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Carboxy-1-hydroxypropylthiamine diphosphate GC-MS (2 TMS) - 70eV, Positivesplash10-0002-8080197000-6f52c57ca3a187968f4b2017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Carboxy-1-hydroxypropylthiamine diphosphate 10V, Positive-QTOFsplash10-055e-0246950000-bac6074dcea868b654a72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Carboxy-1-hydroxypropylthiamine diphosphate 20V, Positive-QTOFsplash10-0002-4319200000-b9cec10cb173f2d200232017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Carboxy-1-hydroxypropylthiamine diphosphate 40V, Positive-QTOFsplash10-00dj-1962000000-76c3988b185ec2f13f692017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Carboxy-1-hydroxypropylthiamine diphosphate 10V, Positive-QTOFsplash10-05di-0300960000-6d763b4c58b5627dbbe32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Carboxy-1-hydroxypropylthiamine diphosphate 20V, Positive-QTOFsplash10-004j-0205910000-63d4b7f4c17e449a6f572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Carboxy-1-hydroxypropylthiamine diphosphate 40V, Positive-QTOFsplash10-00di-2937100000-ab1d8c9956ba466380672021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB024054
KNApSAcK IDNot Available
Chemspider ID389531
KEGG Compound IDC05381
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440649
PDB IDNot Available
ChEBI ID1463
Food Biomarker OntologyNot Available
VMH IDHC01435
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 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
Reactions
Oxoglutaric acid + Thiamine pyrophosphate → 3-Carboxy-1-hydroxypropylthiamine diphosphate + Carbon dioxidedetails
3-Carboxy-1-hydroxypropylthiamine diphosphate + Enzyme N6-(lipoyl)lysine → [Dihydrolipoyllysine-residue succinyltransferase] S-succinyldihydrolipoyllysine + Thiamine pyrophosphatedetails
General function:
Involved in oxoglutarate dehydrogenase (succinyl-transferring) activity
Specific function:
Not Available
Gene Name:
OGDHL
Uniprot ID:
Q9ULD0
Molecular weight:
Not Available
Reactions
Oxoglutaric acid + Thiamine pyrophosphate → 3-Carboxy-1-hydroxypropylthiamine diphosphate + Carbon dioxidedetails
3-Carboxy-1-hydroxypropylthiamine diphosphate + Enzyme N6-(lipoyl)lysine → [Dihydrolipoyllysine-residue succinyltransferase] S-succinyldihydrolipoyllysine + Thiamine pyrophosphatedetails