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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:06:18 UTC
Update Date2022-03-07 02:56:38 UTC
HMDB IDHMDB0040544
Secondary Accession Numbers
  • HMDB40544
Metabolite Identification
Common NameNeoliquiritin 2''-apioside
DescriptionNeoliquiritin 2''-apioside belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Neoliquiritin 2''-apioside has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), black tea, herbs and spices, green tea, and red tea. This could make neoliquiritin 2''-apioside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Neoliquiritin 2''-apioside.
Structure
Data?1563863561
SynonymsNot Available
Chemical FormulaC26H30O13
Average Molecular Weight550.5086
Monoisotopic Molecular Weight550.168641046
IUPAC Name7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
CAS Registry Number135432-48-3
SMILES
OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O
InChI Identifier
InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/h1-7,17,19-25,27-29,31-34H,8-11H2
InChI KeyNLALNSGFXCKLLY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Heterocyclic fatty acid
  • Substituted pyrrole
  • Fatty acid
  • Fatty acyl
  • Heteroaromatic compound
  • Pyrrole
  • Amino acid
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Amine
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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 Solubility1.71 g/LALOGPS
logP-0.16ALOGPS
logP-1.1ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)9.47ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area204.83 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity128.12 m³·mol⁻¹ChemAxon
Polarizability54.93 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+226.54131661259
DarkChem[M-H]-217.78431661259
DeepCCS[M+H]+215.88830932474
DeepCCS[M-H]-213.49230932474
DeepCCS[M-2H]-246.37630932474
DeepCCS[M+Na]+221.830932474
AllCCS[M+H]+223.432859911
AllCCS[M+H-H2O]+221.932859911
AllCCS[M+NH4]+224.832859911
AllCCS[M+Na]+225.232859911
AllCCS[M-H]-217.232859911
AllCCS[M+Na-2H]-218.932859911
AllCCS[M+HCOO]-220.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Neoliquiritin 2''-apiosideOCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O4763.5Standard polar33892256
Neoliquiritin 2''-apiosideOCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O4626.9Standard non polar33892256
Neoliquiritin 2''-apiosideOCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O5139.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Neoliquiritin 2''-apioside,1TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O4890.8Semi standard non polar33892256
Neoliquiritin 2''-apioside,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C14892.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,1TMS,isomer #3C[Si](C)(C)OC1(CO)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O4900.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,1TMS,isomer #4C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O4872.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,1TMS,isomer #5C[Si](C)(C)OC1C(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(O)CO4894.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,1TMS,isomer #6C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(O)(CO)C1O4871.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,1TMS,isomer #7C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O4846.5Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O4838.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #10C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O4800.3Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #11C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C14836.4Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #12C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O4815.4Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #13C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C1O4789.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #14C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(CO)(O[Si](C)(C)C)C1O4804.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #15C[Si](C)(C)OC1C(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(CO)O[Si](C)(C)C4819.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #16C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O4746.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #17C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O4756.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #18C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C4788.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #19C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C1O4797.3Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O4824.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #20C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(O)(CO)C1O[Si](C)(C)C4807.4Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #21C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O[Si](C)(C)C4775.8Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O4783.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O4829.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #5C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O4812.5Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #6C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C4802.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #7C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C14794.2Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #8C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C14816.8Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TMS,isomer #9C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C14827.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O4739.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #10C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O4667.2Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #11C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O4633.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #12C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C4643.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #13C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4691.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #14C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4699.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #15C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4702.2Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #16C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C14687.4Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #17C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C14705.2Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #18C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O4653.2Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #19C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C14704.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O4685.3Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #20C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C14713.2Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #21C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O4658.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #22C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C14707.5Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #23C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O4716.5Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #24C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14729.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #25C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C4684.8Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #26C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O4660.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #27C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O4662.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #28C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C4694.4Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #29C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O4673.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O4736.8Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #30C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C4663.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #31C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(CO)(O[Si](C)(C)C)C1O[Si](C)(C)C4678.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #32C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O4597.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #33C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C4627.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #34C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C4628.5Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #35C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C1O[Si](C)(C)C4658.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O4721.3Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #5C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C4716.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #6C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O4702.4Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #7C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O4713.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #8C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O4695.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TMS,isomer #9C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C4696.8Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O4592.4Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #10C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4606.8Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #11C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O4593.4Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #12C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O4549.3Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #13C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C4565.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #14C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4594.2Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #15C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4603.3Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #16C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4595.5Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #17C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4514.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #18C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4534.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #19C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4528.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O4628.4Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #20C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4586.8Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #21C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C14569.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #22C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O4504.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #23C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C14555.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #24C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O4561.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #25C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14589.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #26C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C4526.3Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #27C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O4564.8Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #28C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14594.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #29C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C4528.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O4610.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #30C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C4599.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #31C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O4511.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #32C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C4540.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #33C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C4544.3Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #34C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C4550.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #35C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C4477.3Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C4615.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #5C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O4562.8Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #6C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O4540.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #7C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C4547.8Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #8C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4600.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,4TMS,isomer #9C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4606.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O5122.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C15129.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1(CO)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O5148.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O5104.4Semi standard non polar33892256
Neoliquiritin 2''-apioside,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(O)CO5139.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(O)(CO)C1O5129.3Semi standard non polar33892256
Neoliquiritin 2''-apioside,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O5112.8Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O5257.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O5242.2Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15278.4Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O5242.3Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C1O5255.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(CO)(O[Si](C)(C)C(C)(C)C)C1O5278.5Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(CO)O[Si](C)(C)C(C)(C)C5265.4Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O5203.2Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O5223.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C5227.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C1O5255.4Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O5250.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(O)(CO)C1O[Si](C)(C)C(C)(C)C5277.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O[Si](C)(C)C(C)(C)C5243.2Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O5207.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O5249.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O5251.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C5237.5Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C15247.8Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C15271.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C15272.3Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O5359.8Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O5304.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O5313.3Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C5310.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O5344.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C5343.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5348.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C15321.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C15343.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O5311.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15343.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O5337.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C15370.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O5341.5Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15368.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O5357.7Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15355.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C5342.4Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O5286.5Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O5312.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C5316.0Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O5290.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O5364.9Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C5309.5Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(CO)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5313.6Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #32CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O5260.4Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #33CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C5268.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #34CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5291.5Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5307.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O5368.3Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C5357.2Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O5322.5Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O5319.3Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O5343.1Semi standard non polar33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C5334.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0g59-8440490000-a893deb6bfd1a07cfab42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (2 TMS) - 70eV, Positivesplash10-01zi-9201007000-bd3c73fb150882ce52c82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS ("Neoliquiritin 2''-apioside,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 10V, Positive-QTOFsplash10-0pw9-0390840000-8f0170137e91d7ccc6822017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 20V, Positive-QTOFsplash10-0a4i-0490200000-a14202ce244c516172af2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 40V, Positive-QTOFsplash10-0aor-1960100000-4eccef3b544b950cdd462017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 10V, Negative-QTOFsplash10-052b-0463390000-578386c39229776a201c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 20V, Negative-QTOFsplash10-0aos-1792220000-1cbae21d77104980c9982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 40V, Negative-QTOFsplash10-0a4i-3970000000-e2f032226e72dc7d32222017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 10V, Positive-QTOFsplash10-14i0-0091850000-dfd65cac08107507698d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 20V, Positive-QTOFsplash10-0a4i-0090200000-aa11dca64560c906b0fa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 40V, Positive-QTOFsplash10-0a4r-0890000000-a09aa40ee53f992901c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 10V, Negative-QTOFsplash10-0002-0030090000-683298d3faf4520c9bec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 20V, Negative-QTOFsplash10-0a4j-0190070000-2464a8bac0646c5d2ebb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 40V, Negative-QTOFsplash10-0a4r-0970020000-eceb4664ed88ba87bfee2021-09-22Wishart 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
  • Extracellular
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 IDFDB020314
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752849
PDB IDNot Available
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .