Showing metabocard for Eriocitrin (BMDB0005811)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:18:51 UTC
Update Date2020-04-22 15:16:25 UTC
BMDB IDBMDB0005811
Secondary Accession Numbers
  • BMDB05811
Metabolite Identification
Common NameEriocitrin
DescriptionEriocitrin, also known as eriodictioside, belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. Based on a literature review a significant number of articles have been published on Eriocitrin.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
EriodictiosideHMDB
Eriodictyol 7-O-rutinosideHMDB
Chemical FormulaC27H32O15
Average Molecular Weight596.534
Monoisotopic Molecular Weight596.174120354
IUPAC Name(3S)-3-(3,4-dihydroxyphenyl)-8-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,2,3,4-tetrahydronaphthalen-1-one
Traditional Nameeriodictyol 7-O-rutinoside
CAS Registry Number13463-28-0
SMILES
[H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1
InChI Identifier
InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1
InChI KeyAZXIAVOSESIQNG-SCXABSQUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassPhenylnaphthalenes
Direct ParentPhenylnaphthalenes
Alternative Parents
Substituents
  • Phenylnaphthalene
  • Phenolic glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Tetralin
  • Catechol
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Oxane
  • Vinylogous acid
  • Secondary alcohol
  • Hemiacetal
  • Ketone
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.62ALOGPS
logP-0.64ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.14ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area256.29 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity136.52 m³·mol⁻¹ChemAxon
Polarizability56.24 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005811
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016547
KNApSAcK IDC00008295
Chemspider ID17216350
KEGG Compound IDC09732
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEriocitrin
METLIN IDNot Available
PubChem Compound22833655
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available