ChemFOnt: Showing chemical card for Cichorioside D (CFc000281567)

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

CFc000281567

Molecule Identification

Common Name

Cichorioside D

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₁₃

Average Molecular Weight

570.5828

Monoisotopic Molecular Weight

570.231241302

IUPAC Name

(3S,3aS,9aS,9bS)-3,6-dimethyl-9-({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

Traditional Name

CAS Registry Number

1086489-66-8

SMILES

C[C@H]1[C@@H]2CCC(C)=C3[C@@H]([C@H]2OC1=O)C(COC1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=CC3=O

InChI Identifier

InChI=1S/C27H38O13/c1-9-4-5-13-10(2)25(35)40-24(13)17-12(6-14(28)16(9)17)7-36-27-23(34)21(32)19(30)15(39-27)8-37-26-22(33)20(31)18(29)11(3)38-26/h6,10-11,13,15,17-24,26-27,29-34H,4-5,7-8H2,1-3H3/t10-,11-,13-,15+,17-,18-,19+,20+,21-,22+,23+,24-,26+,27?/m0/s1

InChI Key

AIDJHLWRZXMPHP-RSKPTRBOSA-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

Disaccharide
O-glycosyl compound
Gamma butyrolactone
Oxane
Tetrahydrofuran
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302051)

Food

Vegetable

Leaf vegetable

Endive (FooDB: FOOD00048)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.7 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	-1.3	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.77 m³·mol⁻¹	ChemAxon
Polarizability	57.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0302051

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001797

KNApSAcK ID

Not Available

Chemspider ID

59696257

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 D (CFc000281567)

MOL for CFc000281567 (Cichorioside D)

3D MOL for CFc000281567 (Cichorioside D)

3D SDF for CFc000281567 (Cichorioside D)

3D-SDF for CFc000281567 (Cichorioside D)

PDB for CFc000281567 (Cichorioside D)

3D PDB for CFc000281567 (Cichorioside D)

SMILES for CFc000281567 (Cichorioside D)

INCHI for CFc000281567 (Cichorioside D)

Structure for CFc000281567 (Cichorioside D)

3D Structure for CFc000281567 (Cichorioside D)