ChemFOnt: Showing chemical card for Cichorioside J (CFc000281572)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:05 UTC

Chemfont ID

CFc000281572

Molecule Identification

Common Name

Cichorioside J

Definition

Cichorioside j is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cichorioside j can be found in endive, which makes cichorioside j a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₁₀

Average Molecular Weight

452.4517

Monoisotopic Molecular Weight

452.168247116

IUPAC Name

(1R,8R,9S,13S)-8-hydroxy-12-methylidene-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,14-dioxatetracyclo[6.5.2.0¹,⁵.0⁹,¹³]pentadeca-4,6-dien-3-one

Traditional Name

(1R,8R,9S,13S)-8-hydroxy-12-methylidene-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,14-dioxatetracyclo[6.5.2.0¹,⁵.0⁹,¹³]pentadeca-4,6-dien-3-one

CAS Registry Number

1086489-84-0

SMILES

[H][C@]12CCC(=C)[C@@]1([H])[C@@]13OC(=O)C(CCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C1C=C[C@]2(O)CO3

InChI Identifier

InChI=1S/C22H28O10/c1-10-2-3-13-15(10)22-12(4-6-21(13,28)9-30-22)11(19(27)32-22)5-7-29-20-18(26)17(25)16(24)14(8-23)31-20/h4,6,13-18,20,23-26,28H,1-3,5,7-9H2/t13-,14+,15+,16+,17-,18+,20+,21-,22-/m0/s1

InChI Key

PIBJAPSKIWUIOI-ZBVAOOHKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Ketal
2-furanone
Monosaccharide
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302056)

Food

Vegetable

Leaf vegetable

Endive (FooDB: FOOD00048)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.89 g/L	ALOGPS
logP	-1	ALOGPS
logP	-1.1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.07 m³·mol⁻¹	ChemAxon
Polarizability	44.18 Å³	ChemAxon
Number of Rings	5	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001802

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 Cichorioside J (CFc000281572)

MOL for CFc000281572 (Cichorioside J)

3D MOL for CFc000281572 (Cichorioside J)

3D SDF for CFc000281572 (Cichorioside J)

3D-SDF for CFc000281572 (Cichorioside J)

PDB for CFc000281572 (Cichorioside J)

3D PDB for CFc000281572 (Cichorioside J)

SMILES for CFc000281572 (Cichorioside J)

INCHI for CFc000281572 (Cichorioside J)

Structure for CFc000281572 (Cichorioside J)

3D Structure for CFc000281572 (Cichorioside J)