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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-06-15 18:25:05 UTC
Update Date2021-09-14 15:48:15 UTC
HMDB IDHMDB0060639
Secondary Accession Numbers
  • HMDB60639
Metabolite Identification
Common NameGemcitabine diphosphate
DescriptionGemcitabine diphosphate belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O. Gemcitabine diphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Within humans, gemcitabine diphosphate participates in a number of enzymatic reactions. In particular, gemcitabine diphosphate can be biosynthesized from gemcitabine monophosphate; which is mediated by the enzyme UMP-CMP kinase. In addition, gemcitabine diphosphate can be converted into gemcitabine triphosphate; which is catalyzed by the enzyme nucleoside diphosphate kinase a. In humans, gemcitabine diphosphate is involved in gemcitabine metabolism pathway. Gemcitabine diphosphate is a metabolite of gemcitabine. Gemcitabine is a nucleoside analog used as chemotherapy. It is marketed as Gemzar by Eli Lilly and Company.
Structure
Data?1563866086
Synonyms
ValueSource
Gemcitabine diphosphoric acidGenerator
Chemical FormulaC9H13F2N3O10P2
Average Molecular Weight423.158
Monoisotopic Molecular Weight423.004423085
IUPAC Name[({[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional Name{[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)C1(F)F
InChI Identifier
InChI=1S/C9H13F2N3O10P2/c10-9(11)6(15)4(3-22-26(20,21)24-25(17,18)19)23-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H,20,21)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1
InChI KeyFRQISCZGNNXEMD-QPPQHZFASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassOrganic pyrophosphates
Direct ParentOrganic pyrophosphates
Alternative Parents
Substituents
  • Organic pyrophosphate
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Pyrimidone
  • Hydropyrimidine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Imidolactam
  • Alkyl phosphate
  • Pyrimidine
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Fluorohydrin
  • Halohydrin
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organofluoride
  • Alkyl fluoride
  • Alcohol
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Organooxygen compound
  • Alkyl halide
  • Primary amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Process

Naturally occurring process

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.1 g/LALOGPS
logP-0.13ALOGPS
logP-2ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)-0.68ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area201.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity75 m³·mol⁻¹ChemAxon
Polarizability30.87 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
DeepCCS[M+H]+173.78330932474
DeepCCS[M-H]-171.38730932474
DeepCCS[M-2H]-205.50530932474
DeepCCS[M+Na]+181.07130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Gemcitabine diphosphateNC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)C1(F)F3932.6Standard polar33892256
Gemcitabine diphosphateNC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)C1(F)F2497.0Standard non polar33892256
Gemcitabine diphosphateNC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)C1(F)F3441.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Gemcitabine diphosphate,1TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F3075.5Semi standard non polar33892256
Gemcitabine diphosphate,1TMS,isomer #2C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)O3095.8Semi standard non polar33892256
Gemcitabine diphosphate,1TMS,isomer #3C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O3093.2Semi standard non polar33892256
Gemcitabine diphosphate,1TMS,isomer #4C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C13088.9Semi standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F3026.4Semi standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F2906.3Standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F4579.3Standard polar33892256
Gemcitabine diphosphate,2TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F3021.6Semi standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F2893.4Standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F4589.8Standard polar33892256
Gemcitabine diphosphate,2TMS,isomer #3C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C13036.4Semi standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #3C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C12944.3Standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #3C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C14647.3Standard polar33892256
Gemcitabine diphosphate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C3029.7Semi standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C2990.1Standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C4462.2Standard polar33892256
Gemcitabine diphosphate,2TMS,isomer #5C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C13063.8Semi standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #5C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C13054.4Standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #5C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C14451.8Standard polar33892256
Gemcitabine diphosphate,2TMS,isomer #6C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O3037.8Semi standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #6C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O2983.3Standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #6C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O4508.2Standard polar33892256
Gemcitabine diphosphate,2TMS,isomer #7C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C13075.9Semi standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #7C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C13041.6Standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #7C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C14498.3Standard polar33892256
Gemcitabine diphosphate,2TMS,isomer #8C[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1)[Si](C)(C)C3052.4Semi standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #8C[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1)[Si](C)(C)C3071.5Standard non polar33892256
Gemcitabine diphosphate,2TMS,isomer #8C[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1)[Si](C)(C)C4650.2Standard polar33892256
Gemcitabine diphosphate,3TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F2987.5Semi standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F2926.3Standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F4254.1Standard polar33892256
Gemcitabine diphosphate,3TMS,isomer #10C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O3061.7Semi standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #10C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O3123.6Standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #10C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O4209.5Standard polar33892256
Gemcitabine diphosphate,3TMS,isomer #2C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C13040.5Semi standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #2C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C13000.3Standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #2C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C14174.8Standard polar33892256
Gemcitabine diphosphate,3TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F2996.2Semi standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F2919.4Standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F4274.1Standard polar33892256
Gemcitabine diphosphate,3TMS,isomer #4C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C13053.7Semi standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #4C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C12981.0Standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #4C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C14232.8Standard polar33892256
Gemcitabine diphosphate,3TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3013.5Semi standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3033.5Standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F4310.2Standard polar33892256
Gemcitabine diphosphate,3TMS,isomer #6C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3008.0Semi standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #6C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2995.4Standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #6C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C4149.7Standard polar33892256
Gemcitabine diphosphate,3TMS,isomer #7C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C13085.8Semi standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #7C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C13081.9Standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #7C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C14080.2Standard polar33892256
Gemcitabine diphosphate,3TMS,isomer #8C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)O3047.9Semi standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #8C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)O3137.0Standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #8C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)O4155.0Standard polar33892256
Gemcitabine diphosphate,3TMS,isomer #9C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C13084.2Semi standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #9C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C13080.8Standard non polar33892256
Gemcitabine diphosphate,3TMS,isomer #9C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C14075.3Standard polar33892256
Gemcitabine diphosphate,4TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F2981.7Semi standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F2892.2Standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F3954.5Standard polar33892256
Gemcitabine diphosphate,4TMS,isomer #2C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C13069.7Semi standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #2C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C12984.5Standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #2C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C13813.2Standard polar33892256
Gemcitabine diphosphate,4TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3045.5Semi standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3048.1Standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3883.8Standard polar33892256
Gemcitabine diphosphate,4TMS,isomer #4C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C13066.9Semi standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #4C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C12979.3Standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #4C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C13802.5Standard polar33892256
Gemcitabine diphosphate,4TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3046.4Semi standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3033.9Standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3954.4Standard polar33892256
Gemcitabine diphosphate,4TMS,isomer #6C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C13093.3Semi standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #6C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C13051.0Standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #6C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C13670.4Standard polar33892256
Gemcitabine diphosphate,4TMS,isomer #7C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C3081.5Semi standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #7C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C3114.9Standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #7C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C3809.5Standard polar33892256
Gemcitabine diphosphate,4TMS,isomer #8C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O3078.5Semi standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #8C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O3115.0Standard non polar33892256
Gemcitabine diphosphate,4TMS,isomer #8C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O3791.9Standard polar33892256
Gemcitabine diphosphate,5TMS,isomer #1C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C13070.7Semi standard non polar33892256
Gemcitabine diphosphate,5TMS,isomer #1C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C12955.7Standard non polar33892256
Gemcitabine diphosphate,5TMS,isomer #1C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C13450.5Standard polar33892256
Gemcitabine diphosphate,5TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3083.6Semi standard non polar33892256
Gemcitabine diphosphate,5TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3007.3Standard non polar33892256
Gemcitabine diphosphate,5TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3575.9Standard polar33892256
Gemcitabine diphosphate,5TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3079.6Semi standard non polar33892256
Gemcitabine diphosphate,5TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3006.3Standard non polar33892256
Gemcitabine diphosphate,5TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3561.2Standard polar33892256
Gemcitabine diphosphate,5TMS,isomer #4C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3112.8Semi standard non polar33892256
Gemcitabine diphosphate,5TMS,isomer #4C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3057.3Standard non polar33892256
Gemcitabine diphosphate,5TMS,isomer #4C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3441.1Standard polar33892256
Gemcitabine diphosphate,6TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3118.9Semi standard non polar33892256
Gemcitabine diphosphate,6TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F2970.1Standard non polar33892256
Gemcitabine diphosphate,6TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F3275.8Standard polar33892256
Gemcitabine diphosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F3288.8Semi standard non polar33892256
Gemcitabine diphosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)O3304.9Semi standard non polar33892256
Gemcitabine diphosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O3301.4Semi standard non polar33892256
Gemcitabine diphosphate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C13361.2Semi standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F3456.3Semi standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F3267.1Standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F4692.7Standard polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F3446.5Semi standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F3267.2Standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F4701.6Standard polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C13509.0Semi standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C13333.4Standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C14704.6Standard polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C(C)(C)C3452.3Semi standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C(C)(C)C3352.1Standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C(C)(C)C4576.5Standard polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C13540.3Semi standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C13418.2Standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C14576.4Standard polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O3450.1Semi standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O3319.1Standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O4619.3Standard polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C13548.8Semi standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C13419.9Standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C14614.9Standard polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1)[Si](C)(C)C(C)(C)C3487.0Semi standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1)[Si](C)(C)C(C)(C)C3423.7Standard non polar33892256
Gemcitabine diphosphate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1)[Si](C)(C)C(C)(C)C4687.6Standard polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F3621.6Semi standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F3401.9Standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F4386.2Standard polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O3664.1Semi standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O3632.7Standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O4348.2Standard polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C13696.1Semi standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C13495.9Standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C14331.4Standard polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F3627.1Semi standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F3377.7Standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F4411.9Standard polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C13700.8Semi standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C13493.3Standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C14389.3Standard polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1(F)F3640.6Semi standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1(F)F3549.1Standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1(F)F4422.8Standard polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3608.4Semi standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3444.6Standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4279.5Standard polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C13717.0Semi standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C13573.5Standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C14241.5Standard polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)O3670.7Semi standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)O3630.6Standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)O4298.6Standard polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C13716.2Semi standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C13546.9Standard non polar33892256
Gemcitabine diphosphate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C14244.9Standard polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F3781.8Semi standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F3449.4Standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F4129.2Standard polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C13868.9Semi standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C13586.1Standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C14039.2Standard polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1(F)F3832.6Semi standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1(F)F3663.6Standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1(F)F4081.8Standard polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C13870.9Semi standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C13564.0Standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C14043.4Standard polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1(F)F3826.9Semi standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1(F)F3661.9Standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1(F)F4143.8Standard polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C13872.5Semi standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C13615.0Standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C13920.8Standard polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C(C)(C)C3829.7Semi standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C(C)(C)C3729.7Standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C(C)(C)C3999.4Standard polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O3834.0Semi standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O3703.3Standard non polar33892256
Gemcitabine diphosphate,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O3999.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Gemcitabine diphosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9822000000-398b68b48bd8b607ab482017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gemcitabine diphosphate GC-MS (1 TMS) - 70eV, Positivesplash10-004j-7902100000-9dee865b2e3781388e982017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gemcitabine diphosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gemcitabine diphosphate 10V, Positive-QTOFsplash10-03di-0900000000-3d1c9663915e837da6902017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gemcitabine diphosphate 20V, Positive-QTOFsplash10-03di-3900000000-dd3bbc564bd91568165c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gemcitabine diphosphate 40V, Positive-QTOFsplash10-03xs-9500000000-cee67b52b763745a61472017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gemcitabine diphosphate 10V, Negative-QTOFsplash10-03fr-1902200000-5af728a0ab758e0c90662017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gemcitabine diphosphate 20V, Negative-QTOFsplash10-01t9-9400000000-866bffe8f7fa8b19fb0b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gemcitabine diphosphate 40V, Negative-QTOFsplash10-004i-9000000000-ea4cfe6db1a21d040c1c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gemcitabine diphosphate 10V, Negative-QTOFsplash10-0h90-0400900000-2d1a3787e18f0c4b02872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gemcitabine diphosphate 20V, Negative-QTOFsplash10-004i-3309100000-c0dfd92ed1d6f7e93b202021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gemcitabine diphosphate 40V, Negative-QTOFsplash10-004i-9000000000-e67765855900498d589f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gemcitabine diphosphate 10V, Positive-QTOFsplash10-0229-0600900000-4ec9c4f2b343d2e77efe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gemcitabine diphosphate 20V, Positive-QTOFsplash10-03di-2900000000-356e11fa467c6f8158382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gemcitabine diphosphate 40V, Positive-QTOFsplash10-001i-9200000000-46a6724ea53c019be2742021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6420157
PDB IDGCQ
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available