ChemFOnt: Showing chemical card for Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside (CFc000281506)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:57 UTC

Chemfont ID

CFc000281506

Molecule Identification

Common Name

Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside

Definition

Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside can be found in garden onion, which makes cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₈H₄₇O₂₂

Average Molecular Weight

855.7666

Monoisotopic Molecular Weight

855.255898188

IUPAC Name

7-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(4-hydroxypenta-1,4-dien-2-yl)oxy]methyl}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

651768-28-4

SMILES

OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=C)CC(O)=C)O[C@@H](OC3=CC4=[O+]C(=C(O)C=C4C(O)=C3)C3=CC(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C38H46O22/c1-13(41)5-14(2)53-12-25-28(47)35(60-37-32(51)30(49)27(46)24(11-40)58-37)33(52)38(59-25)54-16-7-18(42)17-9-20(44)34(55-22(17)8-16)15-3-4-21(19(43)6-15)56-36-31(50)29(48)26(45)23(10-39)57-36/h3-4,6-9,23-33,35-40,45-52H,1-2,5,10-12H2,(H3-,41,42,43,44)/p+1/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,35+,36-,37+,38-/m1/s1

InChI Key

SETBQKBFKLYAIX-AVFAFASWSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-7-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-7-O-Glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301990)

Food

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.03 g/L	ALOGPS
logP	-0.06	ALOGPS
logP	-4.2	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	5.99	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	360.97 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	206.25 m³·mol⁻¹	ChemAxon
Polarizability	82.27 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

HMDB0301990

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001720

KNApSAcK ID

Not Available

Chemspider ID

30780080

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 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside (CFc000281506)

MOL for CFc000281506 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

3D MOL for CFc000281506 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

3D SDF for CFc000281506 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

3D-SDF for CFc000281506 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

PDB for CFc000281506 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

3D PDB for CFc000281506 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

SMILES for CFc000281506 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

INCHI for CFc000281506 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

Structure for CFc000281506 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

3D Structure for CFc000281506 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)