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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 04:04:46 UTC
Update Date2021-09-23 04:04:46 UTC
HMDB IDHMDB0301970
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsovitexin 6''-rhamnoside
Description5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]-4H-chromen-4-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H30O14
Average Molecular Weight578.5187
Monoisotopic Molecular Weight578.163555668
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]-4H-chromen-4-one
Traditional Name5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]chromen-4-one
CAS Registry NumberNot Available
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C27H30O14/c1-9-19(31)22(34)25(37)27(39-9)38-8-16-20(32)23(35)24(36)26(41-16)18-13(30)7-15-17(21(18)33)12(29)6-14(40-15)10-2-4-11(28)5-3-10/h2-7,9,16,19-20,22-28,30-37H,8H2,1H3/t9-,16+,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1
InChI KeyFESGFDALJOTSAP-JQSIJGRPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid 8-C-glycosides
Alternative Parents
Substituents
  • Flavonoid-8-c-glycoside
  • Linear 1,7-diphenylheptane skeleton
  • Hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Flavone
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Phenolic glycoside
  • Hexose monosaccharide
  • Chromone
  • Glycosyl compound
  • C-glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Monosaccharide
  • Oxane
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Ether
  • Dialkyl ether
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Alcohol
  • 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
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovitexin 6''-rhamnoside 10V, Positive-QTOFsplash10-01t9-0100190000-28559ae9767d2ae64a452016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovitexin 6''-rhamnoside 20V, Positive-QTOFsplash10-02u1-1411930000-2a18a3dd0f48604fe44f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovitexin 6''-rhamnoside 40V, Positive-QTOFsplash10-0002-3393120000-8f6b18c55b9dc585fceb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovitexin 6''-rhamnoside 10V, Negative-QTOFsplash10-004i-3321390000-f2755c85ac4d80f6facf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovitexin 6''-rhamnoside 20V, Negative-QTOFsplash10-06r2-5941140000-d5ff58b19957c7afc2be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovitexin 6''-rhamnoside 40V, Negative-QTOFsplash10-0btc-9432100000-fc50a940fabe91a7eb282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovitexin 6''-rhamnoside 10V, Positive-QTOFsplash10-004i-0000090000-ed76a1e0332f667006022021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovitexin 6''-rhamnoside 20V, Positive-QTOFsplash10-004i-0000090000-ed76a1e0332f667006022021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovitexin 6''-rhamnoside 40V, Positive-QTOFsplash10-03fr-0400980000-47966bd34e0edcb1d2052021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovitexin 6''-rhamnoside 10V, Negative-QTOFsplash10-004i-0000090000-205d908166a11e471cd92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovitexin 6''-rhamnoside 20V, Negative-QTOFsplash10-004i-0000090000-6ecc991f16d1ad27701f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovitexin 6''-rhamnoside 40V, Negative-QTOFsplash10-0a4i-0900530000-72a2c6f9d30c8b330d1e2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB001696
KNApSAcK IDNot Available
Chemspider ID59696229
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available