ChemFOnt: Showing chemical card for Malvidin 3-chlorogenic acid glucoside (CFc000282582)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:04 UTC

Chemfont ID

CFc000282582

Molecule Identification

Common Name

Malvidin 3-chlorogenic acid glucoside

Definition

Malvidin 3-chlorogenic acid glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3-chlorogenic acid glucoside can be found in common grape, which makes malvidin 3-chlorogenic acid glucoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Malvidin 3-chlorogenate glucoside	Generator

Chemical Formula

C₄₁H₄₃O₁₈

Average Molecular Weight

823.7693

Monoisotopic Molecular Weight

823.244939572

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-6-{[(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexanecarbonyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

None

SMILES

COC1=C(C)C(C=C)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)[C@]3(O)C[C@@H](O)[C@@H](O)[C@@H](C3)OC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2

InChI Identifier

InChI=1S/C41H42O18/c1-4-20-10-21(11-28(54-3)18(20)2)38-30(14-23-25(44)12-22(42)13-29(23)57-38)58-39-37(51)36(50)35(49)32(59-39)17-55-40(52)41(53)15-27(46)34(48)31(16-41)56-33(47)8-6-19-5-7-24(43)26(45)9-19/h4-14,27,31-32,34-37,39,46,48-51,53H,1,15-17H2,2-3H3,(H3-,42,43,44,45,47)/p+1/t27-,31-,32-,34-,35-,36+,37-,39-,41+/m1/s1

InChI Key

HJDHBTCOFWRYMT-OJSDFYCZSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Xylenes

Direct Parent

m-Xylenes

Alternative Parents

Substituents

M-xylene
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303066)

Food

Fruit

Berry

Common grape (FooDB: FOOD00204)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.043 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.73	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	295.73 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	213.23 m³·mol⁻¹	ChemAxon
Polarizability	81.56 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

HMDB0303066

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007582

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Malvidin 3-chlorogenic acid glucoside (CFc000282582)

MOL for CFc000282582 (Malvidin 3-chlorogenic acid glucoside)

3D MOL for CFc000282582 (Malvidin 3-chlorogenic acid glucoside)

3D SDF for CFc000282582 (Malvidin 3-chlorogenic acid glucoside)

3D-SDF for CFc000282582 (Malvidin 3-chlorogenic acid glucoside)

PDB for CFc000282582 (Malvidin 3-chlorogenic acid glucoside)

3D PDB for CFc000282582 (Malvidin 3-chlorogenic acid glucoside)

SMILES for CFc000282582 (Malvidin 3-chlorogenic acid glucoside)

INCHI for CFc000282582 (Malvidin 3-chlorogenic acid glucoside)

Structure for CFc000282582 (Malvidin 3-chlorogenic acid glucoside)

3D Structure for CFc000282582 (Malvidin 3-chlorogenic acid glucoside)