Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:11 UTC
Update Date2022-03-07 02:52:19 UTC
HMDB IDHMDB0029877
Secondary Accession Numbers
  • HMDB29877
Metabolite Identification
Common NameMyricetin 3-(3'',4''-diacetylrhamnoside)
DescriptionMyricetin 3-(3'',4''-diacetylrhamnoside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on Myricetin 3-(3'',4''-diacetylrhamnoside).
Structure
Data?1563861905
Synonyms
ValueSource
3-[(3,4-Di-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-oneHMDB
3-(Acetyloxy)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl acetic acidHMDB
Chemical FormulaC25H24O14
Average Molecular Weight548.4497
Monoisotopic Molecular Weight548.116605476
IUPAC Name3-(acetyloxy)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl acetate
Traditional Name3-(acetyloxy)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl acetate
CAS Registry Number184533-13-9
SMILES
CC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(C)=O)C1OC(C)=O
InChI Identifier
InChI=1S/C25H24O14/c1-8-21(36-9(2)26)24(37-10(3)27)20(34)25(35-8)39-23-19(33)17-13(29)6-12(28)7-16(17)38-22(23)11-4-14(30)18(32)15(31)5-11/h4-8,20-21,24-25,28-32,34H,1-3H3
InChI KeyHIVURPVQOPPNFN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-3-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Hexose monosaccharide
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Benzenetriol
  • Pyrogallol derivative
  • Pyranone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Dicarboxylic acid or derivatives
  • Oxane
  • Monosaccharide
  • Vinylogous acid
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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 Solubility0.94 g/LALOGPS
logP2.99ALOGPS
logP1.48ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area218.74 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity128.02 m³·mol⁻¹ChemAxon
Polarizability51.18 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+211.13930932474
DeepCCS[M-H]-208.74430932474
DeepCCS[M-2H]-241.97430932474
DeepCCS[M+Na]+216.89830932474
AllCCS[M+H]+221.332859911
AllCCS[M+H-H2O]+219.632859911
AllCCS[M+NH4]+222.932859911
AllCCS[M+Na]+223.332859911
AllCCS[M-H]-222.332859911
AllCCS[M+Na-2H]-223.632859911
AllCCS[M+HCOO]-225.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Myricetin 3-(3'',4''-diacetylrhamnoside)CC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(C)=O)C1OC(C)=O6649.2Standard polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside)CC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(C)=O)C1OC(C)=O4265.3Standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside)CC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(C)=O)C1OC(C)=O4727.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Myricetin 3-(3'',4''-diacetylrhamnoside),1TMS,isomer #1CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O4363.7Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TMS,isomer #2CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O4395.3Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TMS,isomer #3CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O4324.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TMS,isomer #4CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O4286.7Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TMS,isomer #5CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4402.4Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #1CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O4197.4Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #10CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4259.2Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #11CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4243.5Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #2CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O4211.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #3CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O4258.0Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #4CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4302.6Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #5CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O4226.7Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #6CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O4242.5Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #7CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4335.2Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #8CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O4219.6Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #9CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O4188.6Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #1CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O4105.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #10CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4204.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #11CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4194.1Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #12CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O4143.0Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #13CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4193.5Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #14CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4171.4Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #2CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O4092.0Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #3CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O4120.5Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #4CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4170.4Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #5CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O4208.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #6CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4154.6Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #7CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4238.0Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #8CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O4154.3Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #9CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O4138.4Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #1CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O4050.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #10CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4118.0Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #11CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4139.0Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #2CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O4151.4Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #3CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4077.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #4CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O4135.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #5CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4072.6Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #6CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4093.2Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #7CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4150.8Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #8CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O4101.0Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #9CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O4121.0Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TBDMS,isomer #1CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O4578.4Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TBDMS,isomer #2CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O4607.4Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TBDMS,isomer #3CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O4545.3Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TBDMS,isomer #4CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O4556.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TBDMS,isomer #5CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O4628.1Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #1CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O4608.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #10CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O4659.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #11CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O4671.1Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #2CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O4654.0Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #3CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O4634.2Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #4CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O4684.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #5CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O4638.6Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #6CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O4684.1Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #7CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O4715.2Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #8CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O4641.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #9CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O4611.5Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #1CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O4717.4Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #10CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O4740.7Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #11CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O4788.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #12CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[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)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O4690.7Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #13CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O4744.5Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #14CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O4721.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #2CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O4692.6Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #3CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O4693.2Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #4CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O4705.6Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #5CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O4809.8Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #6CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O4759.9Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #7CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O4763.0Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #8CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O4759.4Semi standard non polar33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #9CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O4731.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-6521910000-498a84acb83e872a6a3a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (2 TMS) - 70eV, Positivesplash10-003r-3320009000-842905657f5779d02fea2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS ("Myricetin 3-(3'',4''-diacetylrhamnoside),1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 10V, Positive-QTOFsplash10-014i-0009360000-b37b82a31dcdd3608a712016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 20V, Positive-QTOFsplash10-014i-0109010000-130f76d8d43815f827282016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 40V, Positive-QTOFsplash10-0uy0-0829100000-710cd382eb46cb97975c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 10V, Negative-QTOFsplash10-05mk-2324190000-6eabec9405f437978eca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 20V, Negative-QTOFsplash10-066r-4139320000-f13b5ab7f6e5fe18587b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 40V, Negative-QTOFsplash10-0a4i-9454000000-d305c59097dd11cfd7062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 10V, Positive-QTOFsplash10-0002-0000090000-0f8c9ee9b6ebb9e94e622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 20V, Positive-QTOFsplash10-0002-0000090000-d24e59a28d2e8ccf01d32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 40V, Positive-QTOFsplash10-0udj-1901040000-3128d1d4faad4b06534d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 10V, Negative-QTOFsplash10-0002-0000090000-f3a9bee872d6df5531ee2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 20V, Negative-QTOFsplash10-0f6t-0300090000-534eb4c66522f8f8f13a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 40V, Negative-QTOFsplash10-0udl-1910020000-052464325b41907357f52021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB001107
KNApSAcK IDC00013976
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74978317
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.. .