ChemFOnt: Showing chemical card for sorbitol 3-phosphate (CFc000042942)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:43 UTC

Chemfont ID

CFc000042942

Molecule Identification

Common Name

sorbitol 3-phosphate

Definition

sorbitol 3-phosphate, also known as 3-O-phosphono-D-Glucitol, is classified as a member of the Monoalkyl phosphates. Monoalkyl phosphates are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. sorbitol 3-phosphate is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-O-Phosphono-D-glucitol	ChEBI
D-Sorbitol 3-phosphate	ChEBI
D-Sorbitol 3-phosphoric acid	Generator
D-Glucitol 3-phosphoric acid	Generator
Sorbitol-3-phosphate	MeSH
Sorbitol 3-phosphoric acid	Generator

Chemical Formula

C₆H₁₅O₉P

Average Molecular Weight

262.151

Monoisotopic Molecular Weight

262.045369061

IUPAC Name

{[(2S,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}phosphonic acid

Traditional Name

D-sorbitol 3-phosphate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO

InChI Identifier

InChI=1S/C6H15O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1

InChI Key

RSCVCIHYYQHRMQ-JGWLITMVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Monoalkyl phosphates

Alternative Parents

Substituents

Monoalkyl phosphate
Monosaccharide
Secondary alcohol
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alditol 3-phosphate (CHEBI:21092 )
glucitol phosphate (CHEBI:21092 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062530)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	27.6 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.9	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.28 m³·mol⁻¹	ChemAxon
Polarizability	21.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062530

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

129544

PDB ID

Not Available

ChEBI ID

21092

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for sorbitol 3-phosphate (CFc000042942)

MOL for CFc000042942 (sorbitol 3-phosphate)

3D MOL for CFc000042942 (sorbitol 3-phosphate)

3D SDF for CFc000042942 (sorbitol 3-phosphate)

3D-SDF for CFc000042942 (sorbitol 3-phosphate)

PDB for CFc000042942 (sorbitol 3-phosphate)

3D PDB for CFc000042942 (sorbitol 3-phosphate)

SMILES for CFc000042942 (sorbitol 3-phosphate)

INCHI for CFc000042942 (sorbitol 3-phosphate)

Structure for CFc000042942 (sorbitol 3-phosphate)

3D Structure for CFc000042942 (sorbitol 3-phosphate)