Eugeniflorin D1 (CHEM024500)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:44:31 UTC
Update Date2016-11-09 01:17:54 UTC
Accession NumberCHEM024500
Identification
Common NameEugeniflorin D1
ClassSmall Molecule
DescriptionEugeniflorin D1 is found in fruits. Eugeniflorin D1 is a constituent of Eugenia uniflora (Surinam cherry)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,5,6,20,21,22,30,31,32,38,46,47,48,51,52,59,60-Heptadecahydroxy-9,17,35,43,55,61-hexaoxo-12,58-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.3¹⁴,²⁵.2²⁴,²⁷.1¹¹,¹⁵.0³,⁸.0¹⁸,²³.0²⁹,³⁴.0⁴⁰,⁵⁷.0⁴⁴,⁴⁹.0⁵⁰,⁵⁴]tetrahexaconta-1(52),3,5,7,18,20,22,24(60),25,27(59),29,31,33,44,46,48,50,53-octadecaen-64-yl 2,3,4-trihydroxybenzoic acidHMDB
Chemical FormulaC75H52O48
Average Molecular Mass1721.187 g/mol
Monoisotopic Mass1720.163 g/mol
CAS Registry Number189302-95-2
IUPAC Name4,5,6,20,21,22,30,31,32,38,46,47,48,51,52,59,60-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(2,3,4-trihydroxybenzoyloxy)-58-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.3¹⁴,²⁵.2²⁴,²⁷.1¹¹,¹⁵.0³,⁸.0¹⁸,²³.0²⁹,³⁴.0⁴⁰,⁵⁷.0⁴⁴,⁴⁹.0⁵⁰,⁵⁴]tetrahexaconta-1(52),3,5,7,18(23),19,21,24,26,29(34),30,32,44(49),45,47,50,53,59-octadecaen-12-yl 3,4,5-trihydroxybenzoate
Traditional Name4,5,6,20,21,22,30,31,32,38,46,47,48,51,52,59,60-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(2,3,4-trihydroxybenzoyloxy)-58-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.3¹⁴,²⁵.2²⁴,²⁷.1¹¹,¹⁵.0³,⁸.0¹⁸,²³.0²⁹,³⁴.0⁴⁰,⁵⁷.0⁴⁴,⁴⁹.0⁵⁰,⁵⁴]tetrahexaconta-1(52),3,5,7,18(23),19,21,24,26,29(34),30,32,44(49),45,47,50,53,59-octadecaen-12-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(OC(=O)C6=CC(O)=C(O)C(O)=C6)OC6COC(=O)C7=C(C(O)=C(O)C(OC8=C(C=C(O)C(O)=C8O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C2OC(=O)C3=C4)=C7)C1=C(C=C(O)C(O)=C1O)C(=O)OC6C5OC(=O)C1=CC=C(O)C(O)=C1O
InChI IdentifierInChI=1S/C75H52O48/c76-24-2-1-17(41(85)44(24)88)69(105)120-62-60-36-14-112-68(104)20-11-33(49(93)53(97)39(20)38-19(70(106)118-60)8-30(82)46(90)52(38)96)113-57-22(9-31(83)47(91)55(57)99)72(108)121-63-61(119-65(101)15-3-25(77)42(86)26(78)4-15)59-35(115-74(63)110)13-111-67(103)18-7-29(81)45(89)51(95)37(18)40-21(71(107)117-59)12-34(50(94)54(40)98)114-58-23(10-32(84)48(92)56(58)100)73(109)122-64(62)75(116-36)123-66(102)16-5-27(79)43(87)28(80)6-16/h1-12,35-36,59-64,74-100,110H,13-14H2
InChI KeyRZGKUVZIVMMAMQ-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
  • O-hydroxybenzoic acid ester
  • Diaryl ether
  • Dihydroxybenzoic acid
  • Benzoate ester
  • Salicylic acid or derivatives
  • 5-unsubstituted pyrrogallol
  • Benzenetriol
  • Benzoic acid or derivatives
  • Pyrogallol derivative
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Oxane
  • Benzenoid
  • Monosaccharide
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Lactone
  • Hemiacetal
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Polyol
  • Carboxylic acid derivative
  • Acetal
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility4.13 g/LALOGPS
logP3.83ALOGPS
logP7.26ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)6.33ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count37ChemAxon
Hydrogen Donor Count26ChemAxon
Polar Surface Area799.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity388.29 m³·mol⁻¹ChemAxon
Polarizability150.76 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, Positivesplash10-0uk9-0900020200-b92fb58f96aeb1a15ec9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900002100-dbffadb4761c72ac37e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1901004100-786833e01cc2d73c8a70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900011300-8cd491e347570233e147Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0901012000-862ff553dd271f7e1737Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-0900002000-edc9cfe8ecef61210cf5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0400024900-4d6c8fab89b4e31fd5fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0hl4-0702069400-41fa23ba1037809d37a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02di-1800009000-9e6a659c4d095a23951cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0201090200-e919b89abc530218a269Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900044300-add4ec6eee90ce1d635aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0900007200-7b71cf44440c6eb7cb89Spectrum
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 IDHMDB0030497
FooDB IDFDB002366
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID74886377
ChEBI IDNot Available
PubChem Compound ID131751034
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.