Record Information
Version1.0
Created at2020-03-19 00:26:22 UTC
Updated at2020-11-18 16:34:57 UTC
CannabisDB IDCDB000240
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Named-glycero-d-manno-octulose
DescriptionD-glycero-d-manno-octulose belongs to the class of organic compounds known as octoses. These are monosaccharide compounds in which the sugar moiety is an octose. Octoses are monosaccharides with eight carbon atoms in their structure. Though the carbohydrate is thought to be produced during photosynthesis the precise biological pathway for its biosynthesis is still unknown. Like other sugars it is transported in the plant through the phloem. D-glycero-d-manno-octulose has been found in Cannabis plants (PMID: 6991645 ) as well as in other medical herbs such as alfalfa, Aloe vera and anise.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC8H16O8
Average Molecular Weight240.21
Monoisotopic Molecular Weight240.0845
IUPAC Name(3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one
Traditional Name(3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one
CAS Registry NumberNot Available
SMILES
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)CO
InChI Identifier
InChI=1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3,5-11,13-16H,1-2H2/t3-,5-,6-,7-,8-/m1/s1
InChI KeyKSHYQYHHIKNYAY-PNAXYBNRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as octoses. These are monosaccharide compounds in which the sugar moiety is an octose (8 carbon atoms).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOctoses
Alternative Parents
Substituents
  • Octose monosaccharide
  • Beta-hydroxy ketone
  • Acyloin
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.6ALOGPS
logP-4.5ChemAxon
logS-0.13ALOGPS
pKa (Strongest Acidic)8.97ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area158.68 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.49 m³·mol⁻¹ChemAxon
Polarizability21.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102060354
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]