ChemFOnt: Showing chemical card for Cyanidin 3-O-(2-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside)" (CFc000281403)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:45 UTC

Chemfont ID

CFc000281403

Molecule Identification

Common Name

Cyanidin 3-O-(2-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside)"

Definition

Cyanidin 3-o-(2-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside) is a member of the class of compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. Anthocyanidin 3-o-6-p-coumaroyl glycosides are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3-selanylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-4-methylpentanoate	Generator
Deoxycholylleucine	HMDB
Leu-Deoxycho	HMDB
Leu-DCA	HMDB
Leucodeoxycholic acid	HMDB
Leucodeoxycholate	HMDB

Chemical Formula

C₁₉H₃₅N₅O₆Se

Average Molecular Weight

508.489

Monoisotopic Molecular Weight

509.175256

IUPAC Name

[(2S)-2-(asparagylamino)-3-selanylpropanoyl]leucylleucine

Traditional Name

[(2S)-2-(asparagylamino)-3-selanylpropanoyl]leucylleucine

CAS Registry Number

Not Available

SMILES

[H]N[C@@H](CC(N)=O)C(=O)N[C@@H](C[SeH])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C19H35N5O6Se/c1-9(2)5-12(17(27)23-13(19(29)30)6-10(3)4)22-18(28)14(8-31)24-16(26)11(20)7-15(21)25/h9-14,31H,5-8,20H2,1-4H3,(H2,21,25)(H,22,28)(H,23,27)(H,24,26)(H,29,30)/t11-,12-,13-,14-/m0/s1

InChI Key

VOSSYQZSALYRPE-XUXIUFHCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Leucine or derivatives
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acyl-amine
Fatty acyl
Fatty acid
Fatty amide
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organoselenium compound
Primary aliphatic amine
Primary amine
Selenol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.05 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.7	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	7.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	193.71 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	120.54 m³·mol⁻¹	ChemAxon
Polarizability	46.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0304478

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59696177

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 Cyanidin 3-O-(2-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside)" (CFc000281403)

MOL for CFc000281403 (Cyanidin 3-O-(2-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside)")

3D MOL for CFc000281403 (Cyanidin 3-O-(2-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside)")

3D SDF for CFc000281403 (Cyanidin 3-O-(2-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside)")

3D-SDF for CFc000281403 (Cyanidin 3-O-(2-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside)")

PDB for CFc000281403 (Cyanidin 3-O-(2-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside)")

3D PDB for CFc000281403 (Cyanidin 3-O-(2-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside)")

SMILES for CFc000281403 (Cyanidin 3-O-(2-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside)")

INCHI for CFc000281403 (Cyanidin 3-O-(2-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside)")

Structure for CFc000281403 (Cyanidin 3-O-(2-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside)")

3D Structure for CFc000281403 (Cyanidin 3-O-(2-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside)")