Back to Compounds

Showing Compound 3-Digalloyl-4,5-di-O-galloylquinic acid (FDB018899)

Record Information
Version1.0
Creation date2010-04-08 22:14:00 UTC
Update date2018-05-29 01:39:20 UTC
Primary IDFDB018899
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Digalloyl-4,5-di-O-galloylquinic acid
Description3-Digalloyl-4,5-di-O-galloylquinic acid belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Based on a literature review very few articles have been published on 3-Digalloyl-4,5-di-O-galloylquinic acid.
CAS Number123166-69-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP2.65ALOGPS
logP4.41ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)2.35ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area385.26 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity182.76 m³·mol⁻¹ChemAxon
Polarizability73.49 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC35H28O22
IUPAC name(1S,3R,4R,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid
InChI IdentifierInChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(47)54-23-9-35(53,34(51)52)10-24(29(23)57-33(50)13-5-19(40)27(46)20(41)6-13)55-31(48)14-7-21(42)28(22(43)8-14)56-32(49)12-3-17(38)26(45)18(39)4-12/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29-,35+/m1/s1
InChI KeyOFTCZZCLDWTQNJ-ZVLUUUFJSA-N
Isomeric SMILESOC(=O)[C@]1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](C1)OC(=O)C1=CC(O)=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1
Average Molecular Weight800.5836
Monoisotopic Molecular Weight800.10722258
Classification
Description Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDepsides and depsidones
Sub ClassNot Available
Direct ParentDepsides and depsidones
Alternative Parents
Substituents
  • Depside backbone
  • Pentacarboxylic acid or derivatives
  • Galloyl ester
  • Quinic acid
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Phenol ester
  • Benzoate ester
  • Benzenetriol
  • Benzoic acid or derivatives
  • Pyrogallol derivative
  • Phenoxy compound
  • Benzoyl
  • Resorcinol
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Cyclohexanol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alpha-hydroxy acid
  • Cyclitol or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Hydroxy acid
  • Cyclic alcohol
  • Tertiary alcohol
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Digalloyl-4,5-di-O-galloylquinic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Digalloyl-4,5-di-O-galloylquinic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Digalloyl-4,5-di-O-galloylquinic acid, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Digalloyl-4,5-di-O-galloylquinic acid, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Digalloyl-4,5-di-O-galloylquinic acid, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Digalloyl-4,5-di-O-galloylquinic acid, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Digalloyl-4,5-di-O-galloylquinic acid, TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Digalloyl-4,5-di-O-galloylquinic acid, TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Digalloyl-4,5-di-O-galloylquinic acid, TMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zgi-0504529750-fb2eaa0ba8fd8f3e436b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zir-0906316600-c8a9cd1b25ced8017cd42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0902203100-e4fabfa9faff68222d2d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-0201002900-678acf09270c1e3d31942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00p0-0822476900-65c8af99c9a6a6d037652016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-0912002000-6da18087df434e59c3ff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000001900-95ed96e7eed32816108a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02di-0904316500-7c5782420819a98ba9fd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0701001900-0b1d388e9ae1bdfa58942021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w5i-1900102100-26a59d6d3d55267c55102021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi0-0904001100-759b68de447086af0c192021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ug0-2900000200-d2bd2002b47cfe76ef2e2021-09-23View Spectrum
NMRNot Available
ChemSpider ID110539
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID124023
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39344
CRC / DFC (Dictionary of Food Compounds) IDHBH46-E:LNB98-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
Showing 0 to 0 of 0 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference