ChemFOnt: Showing chemical card for Chakanoside I (CFc000281560)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:04 UTC

Chemfont ID

CFc000281560

Molecule Identification

Common Name

Chakanoside I

Definition

Chakanoside i is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Chakanoside i is soluble (in water) and a very weakly acidic compound (based on its pKa). Chakanoside i can be found in tea, which makes chakanoside i a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₈O₇

Average Molecular Weight

298.2885

Monoisotopic Molecular Weight

298.10525293

IUPAC Name

1-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethan-1-one

Traditional Name

1-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethanone

CAS Registry Number

1075184-15-4

SMILES

OC[C@H]1O[C@@H](OCC(=O)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C14H18O7/c15-6-10-11(17)12(18)13(19)14(21-10)20-7-9(16)8-4-2-1-3-5-8/h1-5,10-15,17-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1

InChI Key

CJQCIXJPXYAJCU-RKQHYHRCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzoyl
Aryl alkyl ketone
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302044)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	22.7 g/L	ALOGPS
logP	-0.38	ALOGPS
logP	-1.1	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	70.58 m³·mol⁻¹	ChemAxon
Polarizability	29.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302044

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001789

KNApSAcK ID

C00029930

Chemspider ID

59696252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91412699

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Chakanoside I (CFc000281560)

MOL for CFc000281560 (Chakanoside I)

3D MOL for CFc000281560 (Chakanoside I)

3D SDF for CFc000281560 (Chakanoside I)

3D-SDF for CFc000281560 (Chakanoside I)

PDB for CFc000281560 (Chakanoside I)

3D PDB for CFc000281560 (Chakanoside I)

SMILES for CFc000281560 (Chakanoside I)

INCHI for CFc000281560 (Chakanoside I)

Structure for CFc000281560 (Chakanoside I)

3D Structure for CFc000281560 (Chakanoside I)