ChemFOnt: Showing chemical card for Cyanidin 3-xylosyl-rutinoside (CFc000282436)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:47 UTC

Chemfont ID

CFc000282436

Molecule Identification

Common Name

Cyanidin 3-xylosyl-rutinoside

Definition

Cyanidin 3-xylosyl-rutinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-xylosyl-rutinoside can be found in redcurrant, which makes cyanidin 3-xylosyl-rutinoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₂H₃₉O₁₉

Average Molecular Weight

727.6407

Monoisotopic Molecular Weight

727.208554066

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C32H38O19/c1-10-28(51-32-25(42)21(38)19(8-33)49-32)24(41)27(44)30(46-10)45-9-20-22(39)23(40)26(43)31(50-20)48-18-7-13-15(36)5-12(34)6-17(13)47-29(18)11-2-3-14(35)16(37)4-11/h2-7,10,19-28,30-33,38-44H,8-9H2,1H3,(H3-,34,35,36,37)/p+1/t10-,19+,20+,21-,22+,23-,24-,25+,26+,27+,28-,30+,31+,32-/m0/s1

InChI Key

PXIVKEXGRLABLR-VKXNBMMTSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
5-hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302920)

Food

Fruit

Berry

Redcurrant (FooDB: FOOD00156)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.87 g/L	ALOGPS
logP	0.26	ALOGPS
logP	-2.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	311.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	173.58 m³·mol⁻¹	ChemAxon
Polarizability	69.41 Å³	ChemAxon
Number of Rings	6	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

HMDB0302920

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006897

KNApSAcK ID

Not Available

Chemspider ID

30780102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157009998

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Cyanidin 3-xylosyl-rutinoside (CFc000282436)

MOL for CFc000282436 (Cyanidin 3-xylosyl-rutinoside)

3D MOL for CFc000282436 (Cyanidin 3-xylosyl-rutinoside)

3D SDF for CFc000282436 (Cyanidin 3-xylosyl-rutinoside)

3D-SDF for CFc000282436 (Cyanidin 3-xylosyl-rutinoside)

PDB for CFc000282436 (Cyanidin 3-xylosyl-rutinoside)

3D PDB for CFc000282436 (Cyanidin 3-xylosyl-rutinoside)

SMILES for CFc000282436 (Cyanidin 3-xylosyl-rutinoside)

INCHI for CFc000282436 (Cyanidin 3-xylosyl-rutinoside)

Structure for CFc000282436 (Cyanidin 3-xylosyl-rutinoside)

3D Structure for CFc000282436 (Cyanidin 3-xylosyl-rutinoside)