You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:48:24 UTC
Update Date2019-07-23 06:19:31 UTC
HMDB IDHMDB0035784
Secondary Accession Numbers
  • HMDB35784
Metabolite Identification
Common NameAloinoside B
DescriptionAloinoside A is a constituent of Aloe ferox and other Aloe species.
Structure
Data?1563862771
SynonymsNot Available
Chemical FormulaC27H32O13
Average Molecular Weight564.5352
Monoisotopic Molecular Weight564.18429111
IUPAC Name1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-9,10-dihydroanthracen-9-one
Traditional Name1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-10H-anthracen-9-one
CAS Registry Number11006-91-0
SMILES
CC1OC(OCC2=CC3=C(C(O)=C2)C(=O)C2=C(C=CC=C2O)C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3
InChI KeyBUPDVJFRVYWYEV-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassNot Available
Direct ParentAnthracenes
Alternative Parents
Substituents
  • Anthracene
  • C-glycosyl compound
  • 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
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point233 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.93 g/LALOGPS
logP-0.76ALOGPS
logP-0.31ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area226.83 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity134.66 m³·mol⁻¹ChemAxon
Polarizability55.73 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uka-4600970000-e374fdd44ac775565090JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-4800398000-181b968b2260751a004dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxs-0101790000-a34850cf5d5886725137JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1343920000-c83c38bea258679c4170JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uy1-2496720000-c41ee0b23d95f2f78adcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3310490000-5c3c1883c41d8909f7e2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-6901350000-a5bbd418e20b796ad9aaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9202400000-df9885d4cd83e64aa093JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021348
KNApSAcK IDNot Available
Chemspider ID277138
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound313324
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .