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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:56:39 UTC
Update Date2022-03-07 02:56:57 UTC
HMDB IDHMDB0041272
Secondary Accession Numbers
  • HMDB41272
Metabolite Identification
Common NameUralenneoside
DescriptionUralenneoside belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Uralenneoside has been detected, but not quantified in, herbs and spices. This could make uralenneoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Uralenneoside.
Structure
Data?1563863644
Synonyms
ValueSource
1-O-Protocatechuyl-beta-xyloseHMDB, MeSH
3,4-Dihydroxybenzoyl b-D-xylopyranosideHMDB
beta-D-Xylopyranose, 1-(3,4-dihydroxybenzoate)HMDB
3,4,5-Trihydroxyoxan-2-yl 3,4-dihydroxybenzoic acidGenerator
UralenneosideMeSH
Chemical FormulaC12H14O8
Average Molecular Weight286.2348
Monoisotopic Molecular Weight286.068867424
IUPAC Name3,4,5-trihydroxyoxan-2-yl 3,4-dihydroxybenzoate
Traditional Name3,4,5-trihydroxyoxan-2-yl 3,4-dihydroxybenzoate
CAS Registry Number143986-30-5
SMILES
OC1COC(OC(=O)C2=CC(O)=C(O)C=C2)C(O)C1O
InChI Identifier
InChI=1S/C12H14O8/c13-6-2-1-5(3-7(6)14)11(18)20-12-10(17)9(16)8(15)4-19-12/h1-3,8-10,12-17H,4H2
InChI KeyVWQASRWQZBVNEI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parentp-Hydroxybenzoic acid alkyl esters
Alternative Parents
Substituents
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • Dihydroxybenzoic acid
  • Benzoyl
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Oxacycle
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point185 - 187 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility15.9 g/LALOGPS
logP-1ALOGPS
logP-0.41ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)8.53ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity63.74 m³·mol⁻¹ChemAxon
Polarizability26.86 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]+165.46831661259
DarkChem[M-H]-161.77831661259
DeepCCS[M+H]+163.91230932474
DeepCCS[M-H]-161.55430932474
DeepCCS[M-2H]-194.4430932474
DeepCCS[M+Na]+170.00630932474
AllCCS[M+H]+165.732859911
AllCCS[M+H-H2O]+162.332859911
AllCCS[M+NH4]+168.932859911
AllCCS[M+Na]+169.932859911
AllCCS[M-H]-162.132859911
AllCCS[M+Na-2H]-161.932859911
AllCCS[M+HCOO]-161.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
UralenneosideOC1COC(OC(=O)C2=CC(O)=C(O)C=C2)C(O)C1O3393.0Standard polar33892256
UralenneosideOC1COC(OC(=O)C2=CC(O)=C(O)C=C2)C(O)C1O2950.7Standard non polar33892256
UralenneosideOC1COC(OC(=O)C2=CC(O)=C(O)C=C2)C(O)C1O2576.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Uralenneoside,1TMS,isomer #1C[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O)C1O2775.2Semi standard non polar33892256
Uralenneoside,1TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O)C2O)=CC=C1O2705.5Semi standard non polar33892256
Uralenneoside,1TMS,isomer #3C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O)C=C1O2741.6Semi standard non polar33892256
Uralenneoside,1TMS,isomer #4C[Si](C)(C)OC1C(OC(=O)C2=CC=C(O)C(O)=C2)OCC(O)C1O2755.9Semi standard non polar33892256
Uralenneoside,1TMS,isomer #5C[Si](C)(C)OC1C(O)COC(OC(=O)C2=CC=C(O)C(O)=C2)C1O2736.9Semi standard non polar33892256
Uralenneoside,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1O2655.0Semi standard non polar33892256
Uralenneoside,2TMS,isomer #10C[Si](C)(C)OC1C(O)COC(OC(=O)C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C2676.0Semi standard non polar33892256
Uralenneoside,2TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O2651.9Semi standard non polar33892256
Uralenneoside,2TMS,isomer #3C[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O2721.6Semi standard non polar33892256
Uralenneoside,2TMS,isomer #4C[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C2688.1Semi standard non polar33892256
Uralenneoside,2TMS,isomer #5C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O2636.9Semi standard non polar33892256
Uralenneoside,2TMS,isomer #6C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O2620.9Semi standard non polar33892256
Uralenneoside,2TMS,isomer #7C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O)C=C1O[Si](C)(C)C2657.9Semi standard non polar33892256
Uralenneoside,2TMS,isomer #8C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1O2647.3Semi standard non polar33892256
Uralenneoside,2TMS,isomer #9C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1O2626.9Semi standard non polar33892256
Uralenneoside,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O2617.0Semi standard non polar33892256
Uralenneoside,3TMS,isomer #10C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O2606.9Semi standard non polar33892256
Uralenneoside,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O2653.5Semi standard non polar33892256
Uralenneoside,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C2622.6Semi standard non polar33892256
Uralenneoside,3TMS,isomer #4C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O2611.4Semi standard non polar33892256
Uralenneoside,3TMS,isomer #5C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O2648.4Semi standard non polar33892256
Uralenneoside,3TMS,isomer #6C[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C2722.0Semi standard non polar33892256
Uralenneoside,3TMS,isomer #7C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O2602.9Semi standard non polar33892256
Uralenneoside,3TMS,isomer #8C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C2613.6Semi standard non polar33892256
Uralenneoside,3TMS,isomer #9C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C2601.9Semi standard non polar33892256
Uralenneoside,4TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O2640.4Semi standard non polar33892256
Uralenneoside,4TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C2652.8Semi standard non polar33892256
Uralenneoside,4TMS,isomer #3C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C2670.7Semi standard non polar33892256
Uralenneoside,4TMS,isomer #4C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O2632.5Semi standard non polar33892256
Uralenneoside,4TMS,isomer #5C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C2639.9Semi standard non polar33892256
Uralenneoside,5TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C2671.0Semi standard non polar33892256
Uralenneoside,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O)C1O3035.9Semi standard non polar33892256
Uralenneoside,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O)C2O)=CC=C1O2965.1Semi standard non polar33892256
Uralenneoside,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O)C=C1O3005.9Semi standard non polar33892256
Uralenneoside,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=C(O)C(O)=C2)OCC(O)C1O3024.1Semi standard non polar33892256
Uralenneoside,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(O)COC(OC(=O)C2=CC=C(O)C(O)=C2)C1O3015.3Semi standard non polar33892256
Uralenneoside,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O3185.7Semi standard non polar33892256
Uralenneoside,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(O)COC(OC(=O)C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C3174.5Semi standard non polar33892256
Uralenneoside,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O3162.9Semi standard non polar33892256
Uralenneoside,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O3216.9Semi standard non polar33892256
Uralenneoside,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C3195.0Semi standard non polar33892256
Uralenneoside,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O3142.5Semi standard non polar33892256
Uralenneoside,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O3149.0Semi standard non polar33892256
Uralenneoside,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C3157.6Semi standard non polar33892256
Uralenneoside,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O3171.4Semi standard non polar33892256
Uralenneoside,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O3172.5Semi standard non polar33892256
Uralenneoside,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O3369.8Semi standard non polar33892256
Uralenneoside,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O3358.1Semi standard non polar33892256
Uralenneoside,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O3404.6Semi standard non polar33892256
Uralenneoside,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C3343.9Semi standard non polar33892256
Uralenneoside,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O3364.2Semi standard non polar33892256
Uralenneoside,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O3394.0Semi standard non polar33892256
Uralenneoside,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3385.9Semi standard non polar33892256
Uralenneoside,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O3348.6Semi standard non polar33892256
Uralenneoside,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C3327.3Semi standard non polar33892256
Uralenneoside,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3327.6Semi standard non polar33892256
Uralenneoside,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O3575.0Semi standard non polar33892256
Uralenneoside,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C3529.8Semi standard non polar33892256
Uralenneoside,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3565.1Semi standard non polar33892256
Uralenneoside,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O3571.5Semi standard non polar33892256
Uralenneoside,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3523.7Semi standard non polar33892256
Uralenneoside,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3721.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Uralenneoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ap0-9740000000-1cc40dc791a2ff0f3c0b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Uralenneoside GC-MS (5 TMS) - 70eV, Positivesplash10-001i-3256049000-87ecb5f1afe1151adbeb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Uralenneoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Uralenneoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Uralenneoside 6V, Negative-QTOFsplash10-0f79-0790000000-8f32f31a3bae46ccbb1b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Uralenneoside 6V, Negative-QTOFsplash10-0f79-0960000000-34a6aa9d9f33f1de373f2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uralenneoside 10V, Positive-QTOFsplash10-052r-0920000000-ac5623cda35e221d8cad2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uralenneoside 20V, Positive-QTOFsplash10-0a4r-0900000000-09995a8ba6c8b5453a312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uralenneoside 40V, Positive-QTOFsplash10-0a4r-5900000000-4836bd2a20a6dc2d33dc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uralenneoside 10V, Negative-QTOFsplash10-0f79-0940000000-1506cf18d6a66f11ff312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uralenneoside 20V, Negative-QTOFsplash10-0zgi-0910000000-1468db23a4d5e185542b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uralenneoside 40V, Negative-QTOFsplash10-052f-8900000000-63035ce44f438ef1b2ea2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uralenneoside 10V, Negative-QTOFsplash10-0f72-1940000000-e265e6515e9e3df458282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uralenneoside 20V, Negative-QTOFsplash10-0pb9-4900000000-33156903149c8864ae622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uralenneoside 40V, Negative-QTOFsplash10-05fr-4900000000-bddb576b86f4bb3395bd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uralenneoside 10V, Positive-QTOFsplash10-000i-0910000000-a8c64c7eddff78f67c4b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uralenneoside 20V, Positive-QTOFsplash10-0a4r-2900000000-bdb0873d7eab0d6e6aac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uralenneoside 40V, Positive-QTOFsplash10-014i-8910000000-25f5dbb8e30c36f552832021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB021184
KNApSAcK IDC00054080
Chemspider ID26502885
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53462251
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1891001
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.. .