ChemFOnt: Showing chemical card for 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside (CFc000281500)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:56 UTC

Chemfont ID

CFc000281500

Molecule Identification

Common Name

5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside

Definition

5,6,7,4'-tetrahydroxyflavanone 6,7-diglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 5,6,7,4'-tetrahydroxyflavanone 6,7-diglucoside can be found in safflower, which makes 5,6,7,4'-tetrahydroxyflavanone 6,7-diglucoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₁₆

Average Molecular Weight

612.5334

Monoisotopic Molecular Weight

612.169034976

IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

501434-65-7

SMILES

OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H32O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-4,6,12,15-16,18-19,21-24,26-30,32-38H,5,7-8H2/t12?,15-,16-,18-,19-,21+,22+,23-,24-,26-,27+/m1/s1

InChI Key

YIVXUBJSZSRYMU-BPQPTMSLSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301984)

Food

Herb and spice

Oilseed crop

Safflower (FooDB: FOOD00042)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.13 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.56 m³·mol⁻¹	ChemAxon
Polarizability	58.9 Å³	ChemAxon
Number of Rings	5	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

HMDB0301984

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001710

KNApSAcK ID

Not Available

Chemspider ID

59696241

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 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside (CFc000281500)

MOL for CFc000281500 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

3D MOL for CFc000281500 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

3D SDF for CFc000281500 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

3D-SDF for CFc000281500 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

PDB for CFc000281500 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

3D PDB for CFc000281500 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

SMILES for CFc000281500 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

INCHI for CFc000281500 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

Structure for CFc000281500 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

3D Structure for CFc000281500 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)