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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-13 17:09:17 UTC
Update Date2021-09-14 15:45:11 UTC
HMDB IDHMDB0006866
Secondary Accession Numbers
  • HMDB06866
Metabolite Identification
Common Name2-Methyl-1-hydroxypropyl-ThPP
Description2-Methyl-1-hydroxypropyl-ThPP is an intermediate in valine, leucine and isoleucine degradation(KEGG ID C15976). It is the second to last step in the synthesis of isobutyryl-CoA and is converted from 3-methyl-2-oxobutanoate via the enzyme 2-oxoisovalerate dehydrogenase [EC:1.2.4.4]. It is then converted to S-(2-methylpropanoyl)-dihydrolipoamide-E via the enzyme 2-oxoisovalerate dehydrogenase [EC:1.2.4.4]].
Structure
Data?1582752411
Synonyms
ValueSource
1-Hydroxy-2-methylpropyl-thiamine diphosphateChEBI
1-Hydroxy-2-methylpropyl-thiamine pyrophosphateChEBI
2-Methyl-1-hydroxypropyl-thiamine diphosphateChEBI
2-Methyl-1-hydroxypropyl-thiamine pyrophosphateChEBI
2-Methyl-1-hydroxypropyl-TPPChEBI
3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-iumChEBI
1-Hydroxy-2-methylpropyl-thiamine diphosphoric acidGenerator
1-Hydroxy-2-methylpropyl-thiamine pyrophosphoric acidGenerator
2-Methyl-1-hydroxypropyl-thiamine diphosphoric acidGenerator
2-Methyl-1-hydroxypropyl-thiamine pyrophosphoric acidGenerator
2-Methyl-1-hydroxypropyl-THPPChEBI
Chemical FormulaC16H27N4O8P2S
Average Molecular Weight497.42
Monoisotopic Molecular Weight497.102482574
IUPAC Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium
Traditional Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium
CAS Registry NumberNot Available
SMILES
CC(C)C(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1
InChI Identifier
InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1
InChI KeySSYCSHKTIOHFEZ-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 effect

Adverse health effect

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 Solubility0.086 g/LALOGPS
logP-0.43ALOGPS
logP-6ChemAxon
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 Count10ChemAxon
Refractivity125.58 m³·mol⁻¹ChemAxon
Polarizability46.15 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]+212.15831661259
DarkChem[M-H]-207.55631661259
DeepCCS[M+H]+192.01330932474
DeepCCS[M-H]-189.61730932474
DeepCCS[M-2H]-222.50130932474
DeepCCS[M+Na]+197.92530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-1-hydroxypropyl-ThPPCC(C)C(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S14674.6Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPPCC(C)C(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S13081.4Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPPCC(C)C(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S13948.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-1-hydroxypropyl-ThPP,1TMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N13889.6Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,1TMS,isomer #2CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N13900.3Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,1TMS,isomer #3CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13884.0Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,1TMS,isomer #4CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N13909.1Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N13825.4Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N13380.6Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N15670.5Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13813.2Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13361.6Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N15676.9Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #3CC1=NC=C(C[N+]2=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)=N13842.5Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #3CC1=NC=C(C[N+]2=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)=N13355.7Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #3CC1=NC=C(C[N+]2=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)=N15718.8Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #4CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13819.5Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #4CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13453.2Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #4CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N15475.6Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #5CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N13836.1Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #5CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N13445.0Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #5CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N15453.3Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N13817.3Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N13437.2Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N15542.4Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13820.2Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13427.3Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N15506.8Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13856.2Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N13507.4Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N15691.5Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13788.6Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N13392.9Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N15290.4Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)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)=N13793.3Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)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)=N13541.5Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)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)=N15219.4Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N13818.2Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N13419.6Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N15203.1Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #3CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N13784.6Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #3CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N13375.5Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #3CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N15326.6Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #4CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13803.5Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #4CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N13405.2Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #4CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N15263.9Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #5CC1=NC=C(C[N+]2=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)[Si](C)(C)C)=N13805.8Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #5CC1=NC=C(C[N+]2=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)[Si](C)(C)C)=N13463.2Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #5CC1=NC=C(C[N+]2=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)[Si](C)(C)C)=N15398.7Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)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)=N13778.2Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)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)=N13464.5Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)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)=N15131.1Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)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)=N13795.6Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)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)=N13491.4Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)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)=N15029.9Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)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)=N13806.6Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)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)=N13556.4Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)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)=N15155.9Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)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)=N13792.8Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)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)=N13479.7Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)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)=N15059.6Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13776.7Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13396.8Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N14968.3Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13814.8Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13448.1Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N14784.9Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #3CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13814.0Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #3CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13493.7Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #3CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N14870.0Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #4CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13815.5Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #4CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13433.6Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #4CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N14792.3Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #5CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13794.4Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #5CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13485.6Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #5CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N14945.4Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)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)=N13800.3Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)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)=N13518.6Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)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)=N14608.5Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)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)=N13794.0Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)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)=N13569.2Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)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)=N14755.4Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)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)=N13793.0Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)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)=N13558.6Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,4TMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)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)=N14763.7Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13834.5Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13474.4Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N14364.8Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13825.1Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13518.8Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N14484.9Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #3CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13827.3Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #3CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N13504.0Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #3CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C)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)=N14483.8Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #4CC1=NC=C(C[N+]2=C(C(O)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)[Si](C)(C)C)=N13810.5Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #4CC1=NC=C(C[N+]2=C(C(O)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)[Si](C)(C)C)=N13588.7Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,5TMS,isomer #4CC1=NC=C(C[N+]2=C(C(O)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)[Si](C)(C)C)=N14337.4Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,1TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N14123.5Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,1TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N)=N14108.2Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,1TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N14091.4Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,1TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N14107.3Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N)=N14224.6Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N)=N13693.5Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)=C2C)C(N)=N15758.7Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N14211.7Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N13686.3Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2C)C(N)=N15762.0Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N14241.7Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N13689.9Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(C)(C)C)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C(C)(C)C)=N15738.0Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(O)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)=N14199.3Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(O)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)=N13752.3Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(O)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)=N15582.6Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(O)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)=N14225.0Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(O)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)=N13755.8Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(O)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)=N15546.1Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)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)=N14203.9Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)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)=N13735.7Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)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)=N15653.6Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)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)=N14199.5Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)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)=N13749.5Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)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)=N15594.7Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)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)=N14231.3Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)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)=N13837.2Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,2TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)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)=N15680.7Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(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)=N14336.3Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(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)=N13820.1Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #1CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(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)=N15384.0Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)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)[Si](C)(C)C(C)(C)C)=N14340.2Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)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)[Si](C)(C)C(C)(C)C)=N13995.2Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #10CC1=NC=C(C[N+]2=C(C(O)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)[Si](C)(C)C(C)(C)C)=N15325.9Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(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)=N14367.0Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(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)=N13867.6Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #2CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(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)=N15309.5Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(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)=N14339.5Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(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)=N13803.8Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #3CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(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)=N15426.5Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(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)=N14354.8Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(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)=N13862.6Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #4CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(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)=N15366.1Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(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)=N14352.3Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(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)=N13929.4Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #5CC1=NC=C(C[N+]2=C(C(O[Si](C)(C)C(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)=N15442.1Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)C(C)C)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)=N14308.2Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)C(C)C)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)=N13866.9Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #6CC1=NC=C(C[N+]2=C(C(O)C(C)C)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)=N15245.6Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)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[Si](C)(C)C(C)(C)C)=N14334.3Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)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[Si](C)(C)C(C)(C)C)=N13931.4Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #7CC1=NC=C(C[N+]2=C(C(O)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[Si](C)(C)C(C)(C)C)=N15175.0Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)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)[Si](C)(C)C(C)(C)C)=N14356.6Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)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)[Si](C)(C)C(C)(C)C)=N13999.3Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #8CC1=NC=C(C[N+]2=C(C(O)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)[Si](C)(C)C(C)(C)C)=N15271.1Standard polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)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[Si](C)(C)C(C)(C)C)=N14335.7Semi standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)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[Si](C)(C)C(C)(C)C)=N13919.5Standard non polar33892256
2-Methyl-1-hydroxypropyl-ThPP,3TBDMS,isomer #9CC1=NC=C(C[N+]2=C(C(O)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[Si](C)(C)C(C)(C)C)=N15213.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-hydroxypropyl-ThPP GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9813800000-be6335483cae172e16a92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-hydroxypropyl-ThPP GC-MS (1 TMS) - 70eV, Positivesplash10-004i-7911440000-4b658ddfc94358dd1ffa2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-hydroxypropyl-ThPP 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-Methyl-1-hydroxypropyl-ThPP 10V, Positive-QTOFsplash10-00xs-1368900000-1e4eff19f9ce5ce0973d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-hydroxypropyl-ThPP 20V, Positive-QTOFsplash10-00xs-4419100000-89ecb98fc9c3156fe1c22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-hydroxypropyl-ThPP 40V, Positive-QTOFsplash10-00di-3941000000-528910db0245fc8319762017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-hydroxypropyl-ThPP 10V, Positive-QTOFsplash10-0002-0101900000-a6bad091c8649111d49b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-hydroxypropyl-ThPP 20V, Positive-QTOFsplash10-00r2-1207900000-4c68794467db876e9d522021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-hydroxypropyl-ThPP 40V, Positive-QTOFsplash10-00di-2933000000-f325b11cce71f2cc69ce2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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 IDFDB024122
KNApSAcK IDNot Available
Chemspider ID26333171
KEGG Compound IDC15976
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23724626
PDB IDNot Available
ChEBI ID48522
Food Biomarker OntologyNot Available
VMH ID2M1HPTPP
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 branched-chain alpha-keto dehydrogenase complex catalyzes the overall conversion of alpha-keto acids to acyl-CoA and CO(2). It contains multiple copies of three enzymatic components: branched-chain alpha-keto acid decarboxylase (E1), lipoamide acyltransferase (E2) and lipoamide dehydrogenase (E3).
Gene Name:
BCKDHB
Uniprot ID:
P21953
Molecular weight:
43122.065
Reactions
alpha-Ketoisovaleric acid + Thiamine pyrophosphate → 2-Methyl-1-hydroxypropyl-ThPP + Carbon dioxidedetails
2-Methyl-1-hydroxypropyl-ThPP + Enzyme N6-(lipoyl)lysine → [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylpropanoyl)dihydrolipoyllysine + Thiamine pyrophosphatedetails
General function:
Involved in oxidoreductase activity, acting on the aldehyde or oxo group of donors, disulfide as acceptor
Specific function:
The branched-chain alpha-keto dehydrogenase complex catalyzes the overall conversion of alpha-keto acids to acyl-CoA and CO(2). It contains multiple copies of three enzymatic components: branched-chain alpha-keto acid decarboxylase (E1), lipoamide acyltransferase (E2) and lipoamide dehydrogenase (E3).
Gene Name:
BCKDHA
Uniprot ID:
P12694
Molecular weight:
50470.58
Reactions
alpha-Ketoisovaleric acid + Thiamine pyrophosphate → 2-Methyl-1-hydroxypropyl-ThPP + Carbon dioxidedetails
2-Methyl-1-hydroxypropyl-ThPP + Enzyme N6-(lipoyl)lysine → [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylpropanoyl)dihydrolipoyllysine + Thiamine pyrophosphatedetails