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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:32:04 UTC
Update Date2022-03-07 02:54:54 UTC
HMDB IDHMDB0036398
Secondary Accession Numbers
  • HMDB36398
Metabolite Identification
Common NameRumexoside
DescriptionRumexoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Rumexoside has been detected, but not quantified in, herbs and spices. This could make rumexoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Rumexoside.
Structure
Data?1563862869
Synonyms
ValueSource
6-Acetyl-5-hydroxy-7-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxylateHMDB
Chemical FormulaC20H22O10
Average Molecular Weight422.3827
Monoisotopic Molecular Weight422.121296924
IUPAC Name6-acetyl-5-hydroxy-7-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxylic acid
Traditional Name6-acetyl-5-hydroxy-7-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(=O)C1=C(O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2C=C1C)C(O)=O
InChI Identifier
InChI=1S/C20H22O10/c1-7-3-9-4-10(19(27)28)5-11(14(9)16(24)13(7)8(2)22)29-20-18(26)17(25)15(23)12(6-21)30-20/h3-5,12,15,17-18,20-21,23-26H,6H2,1-2H3,(H,27,28)
InChI KeyGPYNRGVKMWCYIE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • 2-naphthalenecarboxylic acid
  • 2-naphthalenecarboxylic acid or derivatives
  • Hexose monosaccharide
  • 1-naphthol
  • O-glycosyl compound
  • Naphthalene
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Primary alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility2.3 g/LALOGPS
logP0.14ALOGPS
logP0.47ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.74ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area173.98 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity101.31 m³·mol⁻¹ChemAxon
Polarizability41.24 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+199.36831661259
DarkChem[M-H]-195.95131661259
DeepCCS[M+H]+198.10930932474
DeepCCS[M-H]-195.75130932474
DeepCCS[M-2H]-229.83830932474
DeepCCS[M+Na]+205.06630932474
AllCCS[M+H]+197.132859911
AllCCS[M+H-H2O]+194.732859911
AllCCS[M+NH4]+199.432859911
AllCCS[M+Na]+200.132859911
AllCCS[M-H]-195.432859911
AllCCS[M+Na-2H]-195.832859911
AllCCS[M+HCOO]-196.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RumexosideCC(=O)C1=C(O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2C=C1C)C(O)=O4456.9Standard polar33892256
RumexosideCC(=O)C1=C(O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2C=C1C)C(O)=O3548.8Standard non polar33892256
RumexosideCC(=O)C1=C(O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2C=C1C)C(O)=O3865.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Rumexoside,1TMS,isomer #1CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O)C3O)C2=C1O[Si](C)(C)C3721.7Semi standard non polar33892256
Rumexoside,1TMS,isomer #2CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1O3663.7Semi standard non polar33892256
Rumexoside,1TMS,isomer #3CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1O3638.3Semi standard non polar33892256
Rumexoside,1TMS,isomer #4CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1O3630.6Semi standard non polar33892256
Rumexoside,1TMS,isomer #5CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1O3651.8Semi standard non polar33892256
Rumexoside,1TMS,isomer #6CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C2=C1O3652.9Semi standard non polar33892256
Rumexoside,2TMS,isomer #1CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C2=C1O[Si](C)(C)C3585.6Semi standard non polar33892256
Rumexoside,2TMS,isomer #10CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1O3524.5Semi standard non polar33892256
Rumexoside,2TMS,isomer #11CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O3558.1Semi standard non polar33892256
Rumexoside,2TMS,isomer #12CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O3563.0Semi standard non polar33892256
Rumexoside,2TMS,isomer #13CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1O3506.6Semi standard non polar33892256
Rumexoside,2TMS,isomer #14CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O3592.4Semi standard non polar33892256
Rumexoside,2TMS,isomer #15CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1O3536.0Semi standard non polar33892256
Rumexoside,2TMS,isomer #2CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1O[Si](C)(C)C3584.6Semi standard non polar33892256
Rumexoside,2TMS,isomer #3CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C3589.6Semi standard non polar33892256
Rumexoside,2TMS,isomer #4CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C3564.7Semi standard non polar33892256
Rumexoside,2TMS,isomer #5CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3597.8Semi standard non polar33892256
Rumexoside,2TMS,isomer #6CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1O3534.2Semi standard non polar33892256
Rumexoside,2TMS,isomer #7CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1O3576.7Semi standard non polar33892256
Rumexoside,2TMS,isomer #8CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1O3558.2Semi standard non polar33892256
Rumexoside,2TMS,isomer #9CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1O3585.9Semi standard non polar33892256
Rumexoside,3TMS,isomer #1CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1O[Si](C)(C)C3460.5Semi standard non polar33892256
Rumexoside,3TMS,isomer #10CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3521.5Semi standard non polar33892256
Rumexoside,3TMS,isomer #11CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1O3462.8Semi standard non polar33892256
Rumexoside,3TMS,isomer #12CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1O3441.7Semi standard non polar33892256
Rumexoside,3TMS,isomer #13CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1O3468.1Semi standard non polar33892256
Rumexoside,3TMS,isomer #14CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O3513.5Semi standard non polar33892256
Rumexoside,3TMS,isomer #15CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O3544.8Semi standard non polar33892256
Rumexoside,3TMS,isomer #16CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O3530.8Semi standard non polar33892256
Rumexoside,3TMS,isomer #17CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O3451.1Semi standard non polar33892256
Rumexoside,3TMS,isomer #18CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O3463.6Semi standard non polar33892256
Rumexoside,3TMS,isomer #19CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O3553.1Semi standard non polar33892256
Rumexoside,3TMS,isomer #2CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C3489.4Semi standard non polar33892256
Rumexoside,3TMS,isomer #20CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O3467.0Semi standard non polar33892256
Rumexoside,3TMS,isomer #3CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C3468.9Semi standard non polar33892256
Rumexoside,3TMS,isomer #4CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3479.5Semi standard non polar33892256
Rumexoside,3TMS,isomer #5CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C3513.7Semi standard non polar33892256
Rumexoside,3TMS,isomer #6CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C3469.1Semi standard non polar33892256
Rumexoside,3TMS,isomer #7CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3522.0Semi standard non polar33892256
Rumexoside,3TMS,isomer #8CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C3510.1Semi standard non polar33892256
Rumexoside,3TMS,isomer #9CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3513.6Semi standard non polar33892256
Rumexoside,4TMS,isomer #1CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C3426.8Semi standard non polar33892256
Rumexoside,4TMS,isomer #10CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3499.9Semi standard non polar33892256
Rumexoside,4TMS,isomer #11CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O3418.8Semi standard non polar33892256
Rumexoside,4TMS,isomer #12CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O3475.7Semi standard non polar33892256
Rumexoside,4TMS,isomer #13CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O3440.6Semi standard non polar33892256
Rumexoside,4TMS,isomer #14CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O3540.7Semi standard non polar33892256
Rumexoside,4TMS,isomer #15CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O3433.8Semi standard non polar33892256
Rumexoside,4TMS,isomer #2CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C3418.6Semi standard non polar33892256
Rumexoside,4TMS,isomer #3CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3428.2Semi standard non polar33892256
Rumexoside,4TMS,isomer #4CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C3433.4Semi standard non polar33892256
Rumexoside,4TMS,isomer #5CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3444.3Semi standard non polar33892256
Rumexoside,4TMS,isomer #6CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3441.9Semi standard non polar33892256
Rumexoside,4TMS,isomer #7CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C3479.4Semi standard non polar33892256
Rumexoside,4TMS,isomer #8CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3518.8Semi standard non polar33892256
Rumexoside,4TMS,isomer #9CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3487.3Semi standard non polar33892256
Rumexoside,5TMS,isomer #1CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C3440.9Semi standard non polar33892256
Rumexoside,5TMS,isomer #2CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3470.7Semi standard non polar33892256
Rumexoside,5TMS,isomer #3CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3444.0Semi standard non polar33892256
Rumexoside,5TMS,isomer #4CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3414.8Semi standard non polar33892256
Rumexoside,5TMS,isomer #5CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3516.1Semi standard non polar33892256
Rumexoside,5TMS,isomer #6CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O3468.0Semi standard non polar33892256
Rumexoside,6TMS,isomer #1CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C3472.4Semi standard non polar33892256
Rumexoside,1TBDMS,isomer #1CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C3962.8Semi standard non polar33892256
Rumexoside,1TBDMS,isomer #2CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1O3911.3Semi standard non polar33892256
Rumexoside,1TBDMS,isomer #3CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O3915.1Semi standard non polar33892256
Rumexoside,1TBDMS,isomer #4CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O3905.6Semi standard non polar33892256
Rumexoside,1TBDMS,isomer #5CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O3914.5Semi standard non polar33892256
Rumexoside,1TBDMS,isomer #6CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C2=C1O3937.4Semi standard non polar33892256
Rumexoside,2TBDMS,isomer #1CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C4087.2Semi standard non polar33892256
Rumexoside,2TBDMS,isomer #10CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O4048.9Semi standard non polar33892256
Rumexoside,2TBDMS,isomer #11CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O4021.1Semi standard non polar33892256
Rumexoside,2TBDMS,isomer #12CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O4028.3Semi standard non polar33892256
Rumexoside,2TBDMS,isomer #13CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O4041.6Semi standard non polar33892256
Rumexoside,2TBDMS,isomer #14CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O4035.8Semi standard non polar33892256
Rumexoside,2TBDMS,isomer #15CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O4031.6Semi standard non polar33892256
Rumexoside,2TBDMS,isomer #2CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C4053.8Semi standard non polar33892256
Rumexoside,2TBDMS,isomer #3CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C4064.4Semi standard non polar33892256
Rumexoside,2TBDMS,isomer #4CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O[Si](C)(C)C(C)(C)C4056.2Semi standard non polar33892256
Rumexoside,2TBDMS,isomer #5CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4048.9Semi standard non polar33892256
Rumexoside,2TBDMS,isomer #6CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1O4050.0Semi standard non polar33892256
Rumexoside,2TBDMS,isomer #7CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O4022.3Semi standard non polar33892256
Rumexoside,2TBDMS,isomer #8CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O4013.0Semi standard non polar33892256
Rumexoside,2TBDMS,isomer #9CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O4030.3Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #1CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C4133.1Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #10CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4153.5Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #11CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O4180.2Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #12CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O4198.8Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #13CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O4171.7Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #14CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O4174.9Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #15CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O4183.8Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #16CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O4177.1Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #17CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O4178.9Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #18CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O4181.0Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #19CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O4176.2Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #2CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C4183.5Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #20CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O4192.8Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #3CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O[Si](C)(C)C(C)(C)C4178.5Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #4CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4147.7Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #5CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C4139.3Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #6CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O[Si](C)(C)C(C)(C)C4139.8Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #7CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4141.7Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #8CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O[Si](C)(C)C(C)(C)C4137.7Semi standard non polar33892256
Rumexoside,3TBDMS,isomer #9CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4141.0Semi standard non polar33892256
Rumexoside,4TBDMS,isomer #1CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C4246.9Semi standard non polar33892256
Rumexoside,4TBDMS,isomer #10CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4256.0Semi standard non polar33892256
Rumexoside,4TBDMS,isomer #11CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O4337.3Semi standard non polar33892256
Rumexoside,4TBDMS,isomer #12CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O4348.7Semi standard non polar33892256
Rumexoside,4TBDMS,isomer #13CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O4332.4Semi standard non polar33892256
Rumexoside,4TBDMS,isomer #14CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O4366.4Semi standard non polar33892256
Rumexoside,4TBDMS,isomer #15CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O4309.8Semi standard non polar33892256
Rumexoside,4TBDMS,isomer #2CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O[Si](C)(C)C(C)(C)C4260.4Semi standard non polar33892256
Rumexoside,4TBDMS,isomer #3CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4233.3Semi standard non polar33892256
Rumexoside,4TBDMS,isomer #4CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O[Si](C)(C)C(C)(C)C4260.8Semi standard non polar33892256
Rumexoside,4TBDMS,isomer #5CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4254.2Semi standard non polar33892256
Rumexoside,4TBDMS,isomer #6CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4260.1Semi standard non polar33892256
Rumexoside,4TBDMS,isomer #7CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O[Si](C)(C)C(C)(C)C4286.0Semi standard non polar33892256
Rumexoside,4TBDMS,isomer #8CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4312.4Semi standard non polar33892256
Rumexoside,4TBDMS,isomer #9CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C4279.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Rumexoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9306400000-587f8cba69a312751dae2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rumexoside GC-MS (3 TMS) - 70eV, Positivesplash10-00di-3620029000-d690e859c4ee77a1f1de2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rumexoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rumexoside 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 - Rumexoside 10V, Positive-QTOFsplash10-08mi-0093700000-d8f4015abb29ac9022102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rumexoside 20V, Positive-QTOFsplash10-03di-0091000000-2a4a8a4f01184b4de7752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rumexoside 40V, Positive-QTOFsplash10-02tc-1190000000-f5a3d424e960dc163e972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rumexoside 10V, Negative-QTOFsplash10-05fr-1163900000-01f8b28ed6b0d4bcfec52016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rumexoside 20V, Negative-QTOFsplash10-0a4i-1192100000-473c66db199d8698695f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rumexoside 40V, Negative-QTOFsplash10-066r-2090000000-6ae623ed94abf869500f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rumexoside 10V, Negative-QTOFsplash10-01b9-0093800000-02bb47ea6ecf0f60a5082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rumexoside 20V, Negative-QTOFsplash10-066r-1096200000-48aa04b4336a864ab5e02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rumexoside 40V, Negative-QTOFsplash10-05mo-3091000000-e2125908073f688b1a542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rumexoside 10V, Positive-QTOFsplash10-0006-0090000000-4d21717383e473beb49d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rumexoside 20V, Positive-QTOFsplash10-0006-0091000000-03c1ecd416abc2999abd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rumexoside 40V, Positive-QTOFsplash10-01ox-5090000000-afa0242ea9943d3907342021-09-24Wishart 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 IDFDB015277
KNApSAcK IDNot Available
Chemspider ID20479195
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20979907
PDB IDNot Available
ChEBI ID176051
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.. .