Eugeniflorin D2 (CHEM023448)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:04:05 UTC
Update Date2016-11-09 01:17:43 UTC
Accession NumberCHEM023448
Identification
Common NameEugeniflorin D2
ClassSmall Molecule
DescriptionConstituent of Eugenia uniflora (Surinam cherry). Eugeniflorin D2 is found in fruits.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,5,6,12,19,20,21,24,29,30,30,37,45,46,47,50,51-Heptadecahydroxy-9,17,31,34,42,54,61-heptaoxo-65-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,27,35,38,41,55,58,62-undecaoxadodecacyclo[34.15.6.5¹⁴,²⁶.1¹¹,¹⁵.1¹⁸,²².1²⁵,²⁹.0³,⁸.0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³.0²³,⁶⁰]pentahexaconta-1(51),3,5,7,18,20,22(64),23,25,32,43,45,47,49,52,59-hexadecaen-57-yl 3,4,5-trihydroxybenzoic acidGenerator
Chemical FormulaC68H48O45
Average Molecular Mass1585.082 g/mol
Monoisotopic Mass1584.147 g/mol
CAS Registry Number189276-85-5
IUPAC Name4,5,6,12,19,20,21,24,29,30,30,37,45,46,47,50,51-heptadecahydroxy-9,17,31,34,42,54,61-heptaoxo-65-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,27,35,38,41,55,58,62-undecaoxadodecacyclo[34.15.6.5¹⁴,²⁶.1¹¹,¹⁵.1¹⁸,²².1²⁵,²⁹.0³,⁸.0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³.0²³,⁶⁰]pentahexaconta-1(51),3,5,7,18,20,22(64),23,25,32,43(48),44,46,49,52,59-hexadecaen-57-yl 3,4,5-trihydroxybenzoate
Traditional Name4,5,6,12,19,20,21,24,29,30,30,37,45,46,47,50,51-heptadecahydroxy-9,17,31,34,42,54,61-heptaoxo-65-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,27,35,38,41,55,58,62-undecaoxadodecacyclo[34.15.6.5¹⁴,²⁶.1¹¹,¹⁵.1¹⁸,²².1²⁵,²⁹.0³,⁸.0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³.0²³,⁶⁰]pentahexaconta-1(51),3,5,7,18,20,22(64),23,25,32,43(48),44,46,49,52,59-hexadecaen-57-yl 3,4,5-trihydroxybenzoate
SMILESOC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)OC5C(O)OC6COC(=O)C7=CC8=C(OC9(O)C(O8)C(=CC(=O)C9(O)O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C2OC(=O)C3=C4)C(O)=C7C1=CC(=C(O)C(O)=C1O)C(=O)OC6C5OC(=O)C1=CC(O)=C(O)C(O)=C1
InChI IdentifierInChI=1S/C68H48O45/c69-22-1-13(2-23(70)38(22)78)57(88)109-52-50-30-11-101-59(90)16-6-26(73)40(80)43(83)34(16)35-18(61(92)107-50)8-28(42(82)44(35)84)103-48-20(7-27(74)41(81)47(48)87)63(94)111-54-53(110-58(89)14-3-24(71)39(79)25(72)4-14)51-31(106-65(54)96)12-102-60(91)17-9-29-49(45(85)33(17)15-5-19(62(93)108-51)37(77)46(86)36(15)76)113-68(100)56(104-29)21(10-32(75)67(68,98)99)64(95)112-55(52)66(97)105-30/h1-10,30-31,50-56,65-66,69-74,76-87,96-100H,11-12H2
InChI KeyGVAZVNNLUHMGOF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassHydrolyzable tannins
Direct ParentHydrolyzable tannins
Alternative Parents
Substituents
  • Hydrolyzable tannin
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Dihydroxybenzoic acid
  • Diaryl ether
  • Benzoate ester
  • Pyrogallol derivative
  • Benzenetriol
  • Benzoic acid or derivatives
  • Benzoyl
  • Cyclohexenone
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monosaccharide
  • Monocyclic benzene moiety
  • Para-dioxin
  • Oxane
  • Benzenoid
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Lactone
  • Cyclic ketone
  • Hemiacetal
  • Ketone
  • Carboxylic acid ester
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Carbonyl hydrate
  • Carboxylic acid derivative
  • Ether
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.29 g/LALOGPS
logP3.16ALOGPS
logP4.31ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)6.46ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count36ChemAxon
Hydrogen Donor Count23ChemAxon
Polar Surface Area738.91 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity349.92 m³·mol⁻¹ChemAxon
Polarizability138.66 ųChemAxon
Number of Rings14ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0200390000-2e691be0de10702580feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ldi-0400190000-cc094cde33a17205322fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-0910150000-998ece6fc7bee355bf68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-0100490000-61efefa067abf1214cd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1601290000-abe4121abb9b94bef480Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-0900020000-41cbd0a2273161a53dc6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00r2-0604190000-b0adefd848fd6a19a144Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0200090000-ef532a66b6c7719f51f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v09-5901060000-120fb22ba5122d063dfeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000090000-8dcd1ffcb4042d6b3674Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05s0-0500190000-b4f5c252da64d6c48796Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1900040000-f70b95918c13e8f89729Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0029805
FooDB IDFDB001013
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131750911
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.