ChemFOnt: Showing chemical card for 4-(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzaldehyde (CFc000020850)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:12:26 UTC

Chemfont ID

CFc000020850

Molecule Identification

Common Name

4-(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzaldehyde

Definition

4-(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzaldehyde has been isolated from the leaves of Moringa oleifera (horseradish tree). It is found in fats and oils as well as in herbs and spices.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Pentadecanecarboxylate	Generator
6-(4-Formylphenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₁₅H₁₈O₇

Average Molecular Weight

310.2992

Monoisotopic Molecular Weight

310.10525293

IUPAC Name

6-(4-formylphenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate

Traditional Name

6-(4-formylphenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate

CAS Registry Number

159733-92-3

SMILES

CC1OC(OC2=CC=C(C=O)C=C2)C(O)C(O)C1OC(C)=O

InChI Identifier

InChI=1S/C15H18O7/c1-8-14(21-9(2)17)12(18)13(19)15(20-8)22-11-5-3-10(7-16)4-6-11/h3-8,12-15,18-19H,1-2H3

InChI Key

YHVJUTOZYWQYSQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Benzaldehyde
Benzoyl
Phenol ether
Aryl-aldehyde
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Carboxylic acid ester
1,2-diol
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039958)
Cytoplasm (HMDB: HMDB0039958)

Source

Exogenous

Exogenous (HMDB: HMDB0039958)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.8 g/L	ALOGPS
logP	0.47	ALOGPS
logP	0.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.26	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.38 m³·mol⁻¹	ChemAxon
Polarizability	30.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039958

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019621

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

85094072

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzaldehyde (CFc000020850)

MOL for CFc000020850 (4-(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzaldehyde)

3D MOL for CFc000020850 (4-(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzaldehyde)

3D SDF for CFc000020850 (4-(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzaldehyde)

3D-SDF for CFc000020850 (4-(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzaldehyde)

PDB for CFc000020850 (4-(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzaldehyde)

3D PDB for CFc000020850 (4-(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzaldehyde)

SMILES for CFc000020850 (4-(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzaldehyde)

INCHI for CFc000020850 (4-(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzaldehyde)

Structure for CFc000020850 (4-(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzaldehyde)

3D Structure for CFc000020850 (4-(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzaldehyde)