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Record Information
Version2.0
Created at2024-09-09 23:17:21 UTC
Updated at2024-09-09 23:17:22 UTC
NP-MRD IDNP0334351
Secondary Accession NumbersNone
Natural Product Identification
Common NameD-myo-inositol (1,2,3) trisphosphate
Description D-myo-inositol (1,2,3) trisphosphate is soluble (in water) and an extremely strong acidic compound (based on its pKa). D-myo-inositol (1,2,3) trisphosphate can be found in a number of food items such as green zucchini, oxheart cabbage, mixed nuts, and purslane, which makes D-myo-inositol (1,2,3) trisphosphate a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
D-Myo-inositol (1,2,3) trisphosphoric acidGenerator
Chemical FormulaC6H9O15P3
Average Mass414.0480 Da
Monoisotopic Mass413.91872 Da
IUPAC Name(1S,2R,4S,5R)-2,3,4-trihydroxy-5,6-bis(phosphonatooxy)cyclohexyl phosphate
Traditional Name(1S,2R,4S,5R)-2,3,4-trihydroxy-5,6-bis(phosphonatooxy)cyclohexyl phosphate
CAS Registry NumberNot Available
SMILES
[H]C1(O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)C([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]1([H])O
InChI Identifier
InChI=1/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1?,2-,3+,4+,5-,6?
InChI KeyGKDKOMAJZATYAY-UYSNGIAKNA-H
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentInositol phosphates
Alternative Parents
Substituents
  • Inositol phosphate
  • Cyclohexanol
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Organic anion
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-4.2ChemAxon
pKa (Strongest Acidic)0.4ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-6ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area277.95 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.66 m³·mol⁻¹ChemAxon
Polarizability27.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available