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Showing Compound 6'-O-Galloylsucrose (FDB018830)

Record Information
Version1.0
Creation date2010-04-08 22:13:57 UTC
Update date2019-11-26 03:16:45 UTC
Primary IDFDB018830
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6'-O-Galloylsucrose
Description6'-O-Galloylsucrose belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. 6'-O-Galloylsucrose has been detected, but not quantified in, green vegetables. This could make 6'-O-galloylsucrose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6'-O-Galloylsucrose.
CAS Number115713-43-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
[3,4-Dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3,4,5-trihydroxybenzoic acidHMDB
6'-O-Galloylsucrosedb_source
Predicted Properties
PropertyValueSource
Water Solubility31.6 g/LALOGPS
logP-1.5ALOGPS
logP-2.9ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)8.11ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area256.29 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity104.54 m³·mol⁻¹ChemAxon
Polarizability45.31 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC19H26O15
IUPAC name[3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
InChI IdentifierInChI=1S/C19H26O15/c20-3-9-12(25)14(27)15(28)18(32-9)34-19(5-21)16(29)13(26)10(33-19)4-31-17(30)6-1-7(22)11(24)8(23)2-6/h1-2,9-10,12-16,18,20-29H,3-5H2
InChI KeyWIFUDQQHRFOMBC-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(OC2(CO)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C(O)C(O)C1O
Average Molecular Weight494.4007
Monoisotopic Molecular Weight494.127170162
Classification
Description Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentGalloyl esters
Alternative Parents
Substituents
  • Galloyl ester
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • C-glycosyl compound
  • Benzoate ester
  • Benzenetriol
  • Pyrogallol derivative
  • Benzoyl
  • Ketal
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboxylic acid ester
  • Acetal
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 46.16%; H 5.30%; O 48.54%DFC
Melting PointMp 149-151°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]28D +88.6 (c, 0.74 in MeOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6'-O-Galloylsucrose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-3921600000-d7f7401138aeb4628ecfSpectrum
Predicted GC-MS6'-O-Galloylsucrose, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uki-3962217000-1332217e4ccc273e7c48Spectrum
Predicted GC-MS6'-O-Galloylsucrose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0719000000-5b1b94e16aa0835e9b8d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-0902000000-a0a93a051985f312e2ba2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ikd-0931000000-e23bf34d215e1d43baaf2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03yi-4917100000-5db20fb7f02855b8f9592015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-0903000000-9a16c81ead76d133c3412015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-1911000000-634b299e95fc56cd2bcf2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01tc-0923500000-8195818f24bd5007fb312021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mn-2922500000-6174ed666c6a0665bd4f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-5901000000-f60e945d8eb7faaa30332021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0102900000-0ea84cd21c49eaca9e812021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-0891000000-e802536cbc3ed74ee0c02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-2900000000-1b12f863a04857252ea42021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39285
CRC / DFC (Dictionary of Food Compounds) IDBTP29-X:LMV31-F
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
FoodReference
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