ChemFOnt: Showing chemical card for Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside] (CFc000283339)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:31 UTC

Chemfont ID

CFc000283339

Molecule Identification

Common Name

Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside]

Definition

Pelargonidin 3-o-[b-d-xylopyranosyl-(1->2)-a-d-glucopyranoside] is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin 3-o-[b-d-xylopyranosyl-(1->2)-a-d-glucopyranoside] can be found in a number of food items such as redcurrant, black chokeberry, blackcurrant, and black elderberry, which makes pelargonidin 3-o-[b-d-xylopyranosyl-(1->2)-a-d-glucopyranoside] a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₆H₂₉O₁₄

Average Molecular Weight

565.5001

Monoisotopic Molecular Weight

565.155730636

IUPAC Name

3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

Traditional Name

3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

CAS Registry Number

34425-23-5

SMILES

[H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26+/m1/s1

InChI Key

NKUOSFBSKVBOJC-QWKGNVRPSA-O

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
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sugar acid
Oxane
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303823)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.93 g/L	ALOGPS
logP	0.39	ALOGPS
logP	-0.77	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	232.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.73 m³·mol⁻¹	ChemAxon
Polarizability	54.31 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

HMDB0303823

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021843

KNApSAcK ID

Not Available

Chemspider ID

30780114

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 Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside] (CFc000283339)

MOL for CFc000283339 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

3D MOL for CFc000283339 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

3D SDF for CFc000283339 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

3D-SDF for CFc000283339 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

PDB for CFc000283339 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

3D PDB for CFc000283339 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

SMILES for CFc000283339 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

INCHI for CFc000283339 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

Structure for CFc000283339 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

3D Structure for CFc000283339 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])