ChemFOnt: Showing chemical card for Quercetin 3-(6''''-sinapylsophorotrioside) (CFc000281390)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:43 UTC

Chemfont ID

CFc000281390

Molecule Identification

Common Name

Quercetin 3-(6''''-sinapylsophorotrioside)

Definition

Quercetin 3-(6''''-sinapylsophorotrioside) is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-(6''''-sinapylsophorotrioside) is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-(6''''-sinapylsophorotrioside) can be found in common pea, which makes quercetin 3-(6''''-sinapylsophorotrioside) a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[[2-O-[2-O-[6-O-[3-(4-Hydroxy-3,5-dimethoxyphenyl)propenoyl]-b-D-glucopyranosyl]-b-D-glucopyranosyl]-b-D-glucopyranosyl]oxy]-3',4',5,7-tetrahydroxyflavone	Generator
3-[[2-O-[2-O-[6-O-[3-(4-Hydroxy-3,5-dimethoxyphenyl)propenoyl]-β-D-glucopyranosyl]-β-D-glucopyranosyl]-β-D-glucopyranosyl]oxy]-3',4',5,7-tetrahydroxyflavone	Generator

Chemical Formula

C₄₄H₅₀O₂₆

Average Molecular Weight

994.8522

Monoisotopic Molecular Weight

994.259031772

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

167638-67-7

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](OC5=C(OC6=CC(O)=CC(O)=C6C5=O)C5=CC(O)=C(O)C=C5)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)52)3-6-27(51)63-14-26-32(55)34(57)37(60)42(67-26)69-40-35(58)30(53)25(13-46)66-44(40)70-41-36(59)31(54)24(12-45)65-43(41)68-39-33(56)28-20(50)10-17(47)11-21(28)64-38(39)16-4-5-18(48)19(49)9-16/h3-11,24-26,30-32,34-37,40-50,52-55,57-60H,12-14H2,1-2H3/b6-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,40-,41-,42+,43+,44+/m1/s1

InChI Key

XGPMZWIBBAEMRZ-LMMWVLHISA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
Methoxyphenol
M-dimethoxybenzene
1-benzopyran
Dimethoxybenzene
Benzopyran
Styrene
Phenol ether
Methoxybenzene
Anisole
Phenoxy compound
Catechol
Phenol
Pyranone
Fatty acid ester
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301874)

Food

Pulse

Pea

Common pea (FooDB: FOOD00141)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.38 g/L	ALOGPS
logP	1	ALOGPS
logP	-1.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	409.66 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	228.58 m³·mol⁻¹	ChemAxon
Polarizability	95.19 Å³	ChemAxon
Number of Rings	7	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

HMDB0301874

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001556

KNApSAcK ID

Not Available

Chemspider ID

59696200

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101930088

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Quercetin 3-(6''''-sinapylsophorotrioside) (CFc000281390)

MOL for CFc000281390 (Quercetin 3-(6''''-sinapylsophorotrioside))

3D MOL for CFc000281390 (Quercetin 3-(6''''-sinapylsophorotrioside))

3D SDF for CFc000281390 (Quercetin 3-(6''''-sinapylsophorotrioside))

3D-SDF for CFc000281390 (Quercetin 3-(6''''-sinapylsophorotrioside))

PDB for CFc000281390 (Quercetin 3-(6''''-sinapylsophorotrioside))

3D PDB for CFc000281390 (Quercetin 3-(6''''-sinapylsophorotrioside))

SMILES for CFc000281390 (Quercetin 3-(6''''-sinapylsophorotrioside))

INCHI for CFc000281390 (Quercetin 3-(6''''-sinapylsophorotrioside))

Structure for CFc000281390 (Quercetin 3-(6''''-sinapylsophorotrioside))

3D Structure for CFc000281390 (Quercetin 3-(6''''-sinapylsophorotrioside))