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Showing Compound 1-O-beta-D-Glucopyranosylaloeemodin (FDB017622)

Record Information
Version1.0
Creation date2010-04-08 22:13:12 UTC
Update date2019-11-26 03:14:58 UTC
Primary IDFDB017622
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-O-beta-D-Glucopyranosylaloeemodin
Description1-O-beta-D-Glucopyranosylaloeemodin belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 1-O-beta-D-Glucopyranosylaloeemodin has been detected, but not quantified in, green vegetables. This could make 1-O-beta-D-glucopyranosylaloeemodin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-O-beta-D-Glucopyranosylaloeemodin.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.35 g/LALOGPS
logP-0.13ALOGPS
logP-0.074ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)9.39ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area173.98 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity104.07 m³·mol⁻¹ChemAxon
Polarizability41.64 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H20O10
IUPAC name8-hydroxy-3-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione
InChI IdentifierInChI=1S/C21H20O10/c22-6-8-4-10-15(18(27)14-9(16(10)25)2-1-3-11(14)24)12(5-8)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2
InChI KeySJFGNHVZJUSQBX-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(OC2=CC(CO)=CC3=C2C(=O)C2=C(C=CC=C2O)C3=O)C(O)C(O)C1O
Average Molecular Weight432.3775
Monoisotopic Molecular Weight432.10564686
Classification
Description Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentAnthraquinones
Alternative Parents
Substituents
  • 9,10-anthraquinone
  • Anthraquinone
  • Phenolic glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monosaccharide
  • Oxane
  • Vinylogous acid
  • Ketone
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-O-beta-D-Glucopyranosylaloeemodin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0h90-7934800000-81c11a3262086bd50e85Spectrum
Predicted GC-MS1-O-beta-D-Glucopyranosylaloeemodin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053r-4332049000-cc3ff9277fa2f66a941dSpectrum
Predicted GC-MS1-O-beta-D-Glucopyranosylaloeemodin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01c0-0192800000-d56549e62544e5ad3bbc2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0391100000-044ae7f5ace37949218d2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-2490000000-b3d77c16512278e3022f2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00lr-1151900000-3940a440730c111c8ca12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1191200000-0f186a5c4679026b62292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-3190000000-7ed476c7754fb70a7d3b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00lr-0090800000-3e47cbd528fda82244b02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-015i-2091300000-7eed9370b9e05aef099c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1090000000-bb4e51dd92663376b1532021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0089-0190800000-90c6a4e583649efbd7442021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0191200000-faa402802cb07e41a2202021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kmj-8492100000-bb2318b661af70995a132021-09-22View Spectrum
NMRNot Available
ChemSpider ID23147966
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID44297818
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38293
CRC / DFC (Dictionary of Food Compounds) IDCNQ19-U:KYK97-V
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
Processing...
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