ChemFOnt: Showing chemical card for Carrageenan and salts of carrageenan (CFc000013353)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:42 UTC

Chemfont ID

CFc000013353

Molecule Identification

Common Name

Carrageenan and salts of carrageenan

Definition

Carrageenan and salts of carrageenan is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Carrageenan/carrageenan salt	HMDB
(4-Hydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(sulfooxy)oxan-2-yl]oxy}-2-methyl-6-[(sulfooxy)methyl]oxan-3-yl)oxidanesulfonate
(5-hydroxy-6-{[(5R)-4-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl)oxidanesulfonate
[(5S)-8-{[3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-(sulfooxy)oxan-2-yl]oxy}-3-methyl-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxidanesulfonate
(4-Hydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(sulphooxy)oxan-2-yl]oxy}-2-methyl-6-[(sulphooxy)methyl]oxan-3-yl)oxidanesulphonate
(5-hydroxy-6-{[(5R)-4-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl)oxidanesulphonate
[(5S)-8-{[3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-(sulphooxy)oxan-2-yl]oxy}-3-methyl-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxidanesulphonate
(4-Hydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(sulphooxy)oxan-2-yl]oxy}-2-methyl-6-[(sulphooxy)methyl]oxan-3-yl)oxidanesulphonic acid
(5-hydroxy-6-{[(5R)-4-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl)oxidanesulphonic acid
[(5S)-8-{[3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-(sulphooxy)oxan-2-yl]oxy}-3-methyl-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxidanesulphonic acid

Chemical Formula

C₄₂H₇₄O₄₆S₆

Average Molecular Weight

1507.399

Monoisotopic Molecular Weight

1506.17754912

IUPAC Name

(5-hydroxy-2-{[4-hydroxy-6-methyl-5-(sulfooxy)-2-[(sulfooxy)methyl]oxan-3-yl]oxy}-6-(hydroxymethyl)-4-methoxyoxan-3-yl)oxidanesulfonic acid; (5-hydroxy-6-{[(5R)-4-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl)oxidanesulfonic acid; [(5S)-8-{[3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-(sulfooxy)oxan-2-yl]oxy}-3-methyl-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

9000-07-1

SMILES

COC1C(O)C(OC2C3CO[C@@H]2C(O)C(C)O3)OC(CO)C1OS(O)(=O)=O.COC1C(O)C(OC2C3CO[C@@H]2C(OS(O)(=O)=O)C(C)O3)OC(CO)C1OS(O)(=O)=O.COC1C(O)C(CO)OC(OC2C(O)C(OS(O)(=O)=O)C(C)OC2COS(O)(=O)=O)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C14H26O19S3.C14H24O15S2.C14H24O12S/c1-5-10(32-35(21,22)23)9(17)11(7(29-5)4-28-34(18,19)20)31-14-13(33-36(24,25)26)12(27-2)8(16)6(3-15)30-14;1-5-9(28-30(17,18)19)13-10(7(25-5)4-24-13)27-14-8(16)12(23-2)11(6(3-15)26-14)29-31(20,21)22;1-5-8(16)13-10(7(23-5)4-22-13)25-14-9(17)12(21-2)11(6(3-15)24-14)26-27(18,19)20/h5-17H,3-4H2,1-2H3,(H,18,19,20)(H,21,22,23)(H,24,25,26);5-16H,3-4H2,1-2H3,(H,17,18,19)(H,20,21,22);5-17H,3-4H2,1-2H3,(H,18,19,20)/t;2*5?,6?,7?,8?,9?,10?,11?,12?,13-,14?/m.11/s1

InChI Key

DFXMOGHSMPQFMY-NEUCQFCTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as disaccharide sulfates. These are disaccharides carrying one or more sulfate group on a sugar unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharide sulfates

Alternative Parents

Substituents

Disaccharide sulfate
Glycosyl compound
O-glycosyl compound
1,4-dioxepane
Dioxepane
Alkyl sulfate
Sulfuric acid ester
Oxane
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Acetal
Dialkyl ether
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032195)

Source

Endogenous

Endogenous (HMDB: HMDB0032195)

Exogenous

Food

Food (HMDB: HMDB0032195)

Exogenous (HMDB: HMDB0032195)

Process

Not Available

Role

Industrial application

Food and nutrition

Food and nutrition (HMDB: HMDB0032195)

Physical Properties

Predicted Properties

Property	Value	Source
logP	-8.9	ChemAxon
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	288.41 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	106.45 m³·mol⁻¹	ChemAxon
Polarizability	50.62 Å³	ChemAxon
Number of Rings	8	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

HMDB0032195

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009101

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

6850766

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Carrageenan and salts of carrageenan (CFc000013353)

MOL for CFc000013353 (Carrageenan and salts of carrageenan)

3D MOL for CFc000013353 (Carrageenan and salts of carrageenan)

3D SDF for CFc000013353 (Carrageenan and salts of carrageenan)

3D-SDF for CFc000013353 (Carrageenan and salts of carrageenan)

PDB for CFc000013353 (Carrageenan and salts of carrageenan)

3D PDB for CFc000013353 (Carrageenan and salts of carrageenan)

SMILES for CFc000013353 (Carrageenan and salts of carrageenan)

INCHI for CFc000013353 (Carrageenan and salts of carrageenan)

Structure for CFc000013353 (Carrageenan and salts of carrageenan)

3D Structure for CFc000013353 (Carrageenan and salts of carrageenan)