ChemFOnt: Showing chemical card for L-Myo-Inositol-1,2,6-triphosphoric acid (CFc000234498)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:25 UTC

Chemfont ID

CFc000234498

Molecule Identification

Common Name

L-Myo-Inositol-1,2,6-triphosphoric acid

Definition

alpha-Trinositol, also known as α-trinositol or PP-56, belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Based on a literature review very few articles have been published on alpha-Trinositol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Trinositol	Generator
Α-trinositol	Generator
Inositol 1,2,6-triphosphate	MeSH
Myo-inositol 1,2,6-triphosphate	MeSH
PP-56	MeSH
Atrinositol	MeSH

Chemical Formula

C₆H₁₅O₁₅P₃

Average Molecular Weight

420.092

Monoisotopic Molecular Weight

419.962380777

IUPAC Name

{[2,3,4-trihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

Traditional Name

[2,3,4-trihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1O

InChI Identifier

InChI=1S/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)

InChI Key

GKDKOMAJZATYAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Inositol phosphates

Alternative Parents

Substituents

Inositol phosphate
Monoalkyl phosphate
Cyclohexanol
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Polyol
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	14.7 g/L	ALOGPS
logP	-0.84	ALOGPS
logP	-4.2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	0.4	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	260.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.39 m³·mol⁻¹	ChemAxon
Polarizability	29.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0254973

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3342308

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4129359

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for L-Myo-Inositol-1,2,6-triphosphoric acid (CFc000234498)

MOL for CFc000234498 (L-Myo-Inositol-1,2,6-triphosphoric acid)

3D MOL for CFc000234498 (L-Myo-Inositol-1,2,6-triphosphoric acid)

3D SDF for CFc000234498 (L-Myo-Inositol-1,2,6-triphosphoric acid)

3D-SDF for CFc000234498 (L-Myo-Inositol-1,2,6-triphosphoric acid)

PDB for CFc000234498 (L-Myo-Inositol-1,2,6-triphosphoric acid)

3D PDB for CFc000234498 (L-Myo-Inositol-1,2,6-triphosphoric acid)

SMILES for CFc000234498 (L-Myo-Inositol-1,2,6-triphosphoric acid)

INCHI for CFc000234498 (L-Myo-Inositol-1,2,6-triphosphoric acid)

Structure for CFc000234498 (L-Myo-Inositol-1,2,6-triphosphoric acid)

3D Structure for CFc000234498 (L-Myo-Inositol-1,2,6-triphosphoric acid)