ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid (CFc000136240)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:39 UTC

Chemfont ID

CFc000136240

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid 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 3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₂H₂₁O₁₅P

Average Molecular Weight

436.259

Monoisotopic Molecular Weight

436.061806974

IUPAC Name

3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(O)C(OP(O)(O)=O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C1O

InChI Identifier

InChI=1S/C12H21O15P/c13-1-2(14)5(17)9(27-28(22,23)24)8(4(1)16)25-12-7(19)3(15)6(18)10(26-12)11(20)21/h1-10,12-19H,(H,20,21)(H2,22,23,24)

InChI Key

BHHLIVHOCXOTRL-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Monosaccharide phosphate
Beta-hydroxy acid
Cyclohexanol
Monoalkyl phosphate
Pyran
Phosphoric acid ester
Hydroxy acid
Alkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Oxane
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	49.7 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-5.4	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	0.89	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	264.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	78.93 m³·mol⁻¹	ChemAxon
Polarizability	35.8 Å³	ChemAxon
Number of Rings	2	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

HMDB0155832

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid (CFc000136240)

MOL for CFc000136240 (3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000136240 (3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000136240 (3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000136240 (3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid)

PDB for CFc000136240 (3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000136240 (3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000136240 (3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000136240 (3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid)

Structure for CFc000136240 (3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000136240 (3,4,5-trihydroxy-6-{[2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}oxane-2-carboxylic acid)