ChemFOnt: Showing chemical card for Carminic acid (CFc000229215)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:55:44 UTC

Chemfont ID

CFc000229215

Molecule Identification

Common Name

Carminic acid

Definition

Carminic acid, also known as carminate or coccinellin, belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Based on a literature review very few articles have been published on Carminic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Carminate	Generator
7-Glucopyranosyl-3,5,6,8-tetrahydroxyl-1-methyl-9,10-dioxoanthracene-2-carboxylic acid	MeSH
Coccinellin	MeSH
Cochineal dye	MeSH
Dye, cochineal	MeSH
Natural red 4	MeSH
7-Glucopyranosyl-3,4,5,8-tetrahydroxy-1-methylanthraquinone-2-carboxylic acid	HMDB
C. i. 75470	HMDB
Carminic acid	HMDB
CI natural red 4	HMDB
Coccus cacti extract	HMDB
Cochineal	HMDB
Cochineal extract	HMDB
e120	HMDB
FEMA 2330	HMDB
San-ei gen san red 1	HMDB
Sanred 1	HMDB
Sun red 1	HMDB
Sun red no. 1	HMDB
3,5,6,8-Tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylate	Generator
Carmine	MeSH

Chemical Formula

C₂₂H₂₀O₁₃

Average Molecular Weight

492.3864

Monoisotopic Molecular Weight

492.090390726

IUPAC Name

3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylic acid

Traditional Name

carmine

CAS Registry Number

1260-17-9

SMILES

CC1=C2C(=O)C3=C(C(O)=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O)C(=O)C2=CC(O)=C1C(O)=O

InChI Identifier

InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)

InChI Key

DGQLVPJVXFOQEV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
9,10-anthraquinone
Anthraquinone
Hydroxyanthraquinone
Phenolic glycoside
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Hexose monosaccharide
C-glycosyl compound
Glycosyl compound
Hydroxybenzoic acid
Salicylic acid or derivatives
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Cytoplasm (HMDB: HMDB0249681)
Extracellular (HMDB: HMDB0249681)

Source

Exogenous

Exogenous (HMDB: HMDB0249681)

Food

Food (HMDB: HMDB0249681)

Synthetic

Personal care products

Personal care products (HMDB: HMDB0249681)

Process

Not Available

Role

Industrial application

Personal care product

Personal care product (HMDB: HMDB0249681)

Food and nutrition

Food and nutrition (HMDB: HMDB0249681)

Manufacturing industry

Material processing agent

Coloring agent

Dye (HMDB: HMDB0249681)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.31 g/L	ALOGPS
logP	0.2	ALOGPS
logP	1.07	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	242.51 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	114.49 m³·mol⁻¹	ChemAxon
Polarizability	46.54 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0249681

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002568

KNApSAcK ID

Not Available

Chemspider ID

14241

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carminic acid

METLIN ID

Not Available

PubChem Compound

14950

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Carminic acid (CFc000229215)

MOL for CFc000229215 (Carminic acid)

3D MOL for CFc000229215 (Carminic acid)

3D SDF for CFc000229215 (Carminic acid)

3D-SDF for CFc000229215 (Carminic acid)

PDB for CFc000229215 (Carminic acid)

3D PDB for CFc000229215 (Carminic acid)

SMILES for CFc000229215 (Carminic acid)

INCHI for CFc000229215 (Carminic acid)

Structure for CFc000229215 (Carminic acid)

3D Structure for CFc000229215 (Carminic acid)