ChemFOnt: Showing chemical card for Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-b-D-glucopyranoside (CFc000283308)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:27 UTC

Chemfont ID

CFc000283308

Molecule Identification

Common Name

Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-b-D-glucopyranoside

Definition

Pelargonidin 3-o-[b-d-glucopyranosyl-(1->2)-b-d-glucopyranoside] 7-o-b-d-glucopyranoside is a member of the class of compounds known as anthocyanidin-7-o-glycosides. Anthocyanidin-7-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C7-position. Pelargonidin 3-o-[b-d-glucopyranosyl-(1->2)-b-d-glucopyranoside] 7-o-b-d-glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin 3-o-[b-d-glucopyranosyl-(1->2)-b-d-glucopyranoside] 7-o-b-d-glucopyranoside can be found in scarlet bean, which makes pelargonidin 3-o-[b-d-glucopyranosyl-(1->2)-b-d-glucopyranoside] 7-o-b-d-glucopyranoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₃H₄₁O₂₀

Average Molecular Weight

757.6666

Monoisotopic Molecular Weight

757.219118752

IUPAC Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

86279-08-5

SMILES

OCC1OC(OC2C(OC3=CC4=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C=C4[O+]=C3C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)47-13-5-15(38)14-7-17(29(48-16(14)6-13)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1

InChI Key

BJOPHLFZGFZTLP-UHFFFAOYSA-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-3-o-glycoside
Anthocyanidin-7-o-glycoside
Flavonoid-7-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
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: HMDB0303792)

Food

Pulse

Bean

Scarlet bean (FooDB: FOOD00132)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.06 g/L	ALOGPS
logP	-0.49	ALOGPS
logP	-4.1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.53	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	331.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	178.83 m³·mol⁻¹	ChemAxon
Polarizability	72.72 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021690

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74976873

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-Glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-b-D-glucopyranoside (CFc000283308)

MOL for CFc000283308 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-b-D-glucopyranoside)

3D MOL for CFc000283308 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-b-D-glucopyranoside)

3D SDF for CFc000283308 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-b-D-glucopyranoside)

3D-SDF for CFc000283308 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-b-D-glucopyranoside)

PDB for CFc000283308 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-b-D-glucopyranoside)

3D PDB for CFc000283308 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-b-D-glucopyranoside)

SMILES for CFc000283308 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-b-D-glucopyranoside)

INCHI for CFc000283308 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-b-D-glucopyranoside)

Structure for CFc000283308 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-b-D-glucopyranoside)

3D Structure for CFc000283308 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-b-D-glucopyranoside)