ALGINIC ACID

Relevant Data

CAS number:	9005-32-7
INS:	400
Functional Class:	Food Additives EMULSIFIER STABILIZER THICKENER GELLING_AGENT

From apps.who.int

Evaluation year:	1992
ADI:	NOT SPECIFIED
Meeting:	49
Specs Code:	R (1997)
Report:	TRS 828-JECFA 39/22
Tox Monograph:	FAS 30-JECFA 39/209
Specification:	COMPENDIUM ADDENDUM 5/FNP 52 Add.5/9 (1997); FAO JECFA Monographs 1 vol.1/25

From apps.who.int

Number	Food Category	Max Level	Notes
14.1.5	Coffee, coffee substitutes, tea, herbal infusions, and other hot cereal and grain beverages, excluding cocoa	GMP	Note 160
09.2.4.1	Cooked fish and fish products	GMP	Note 325
09.2.4.2	Cooked mollusks, crustaceans, and echinoderms	GMP	Note 16
06.4.2	Dried pastas and noodles and like products	GMP	Note 256
01.2.1.2	Fermented milks (plain), heat-treated after fermentation	GMP	Note 234
06.4.1	Fresh pastas and noodles and like products	GMP	Note 211
09.2.4.3	Fried fish and fish products, including mollusks, crustaceans, and echinoderms	GMP	Note 41,Note 332
09.2.2	Frozen battered fish, fish fillets, and fish products, including mollusks, crustaceans, and echinoderms	GMP	Note 41,Note 332
09.2.1	Frozen fish, fish fillets, and fish products, including mollusks, crustaceans, and echinoderms	GMP	Note XS36,Note XS191,Note XS95,Note XS92,Note XS312,Note XS315,Note XS190,Note 16,Note XS165,Note XS292
11.4	Other sugars and syrups (e.g. xylose, maple syrup, sugar toppings)	GMP	Note 258
01.4.1	Pasteurized cream (plain)	GMP	Note 236
09.2.5	Smoked, dried, fermented, and/or salted fish and fish products, including mollusks, crustaceans, and echinoderms	GMP	Note 332,Note 300

From www.fao.org

2D Structure
CID	46705306
IUPAC Name	(2R,4R,5S,6S)-3-[(2R,3S,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carboxylic acid
InChI	InChI=1S/C14H22O12/c1-3-4(15)5(16)9(11(24-3)13(21)22)25-14-7(18)6(17)8(23-2)10(26-14)12(19)20/h3-11,14-18H,1-2H3,(H,19,20)(H,21,22)/t3-,4+,5+,6+,7-,8-,9?,10-,11+,14+/m0/s1
InChI Key	XJKJWTWGDGIQRH-IOPJEYNBSA-N
Canonical SMILES	CC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)C(=O)O)OC)O)O)O)O
Molecular Formula	C14H22O12

From Pubchem

Property Name	Property Value
Molecular Weight	382.318
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Complexity	526.0
CACTVS Substructure Key Fingerprint	A A A D c e B w P A A A A A A A A A A A A A A A A A A A A A A A A A A k S A A A A A A A A A A A A A A A G g A A C A A A C B S w g A M C C A A A B g A I A A C Q C A I A A A A A A A A A A A F A A A A R E B Y A A A Q i Q A A F I A A H A A H K 7 C z A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	192.0
Monoisotopic Mass	382.111
Exact Mass	382.111
XLogP3	None
XLogP3-AA	-3.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB-	0.6333
Human Intestinal Absorption	HIA-	0.6882
Caco-2 Permeability	Caco2-	0.5576
P-glycoprotein Substrate	Substrate	0.5000
P-glycoprotein Inhibitor	Non-inhibitor	0.6902
P-glycoprotein Inhibitor	Non-inhibitor	0.7874
Renal Organic Cation Transporter	Non-inhibitor	0.9090
Distribution
Subcellular localization	Mitochondria	0.8062
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8451
CYP450 2D6 Substrate	Non-substrate	0.9121
CYP450 3A4 Substrate	Non-substrate	0.6358
CYP450 1A2 Inhibitor	Non-inhibitor	0.9572
CYP450 2C9 Inhibitor	Non-inhibitor	0.9659
CYP450 2D6 Inhibitor	Non-inhibitor	0.9330
CYP450 2C19 Inhibitor	Non-inhibitor	0.9291
CYP450 3A4 Inhibitor	Non-inhibitor	0.9438
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9453
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9854
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9449
AMES Toxicity	Non AMES toxic	0.8164
Carcinogens	Non-carcinogens	0.9332
Fish Toxicity	High FHMT	0.6257
Tetrahymena Pyriformis Toxicity	High TPT	0.8979
Honey Bee Toxicity	High HBT	0.6453
Biodegradation	Not ready biodegradable	0.8685
Acute Oral Toxicity	III	0.6423
Carcinogenicity (Three-class)	Non-required	0.6564

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-1.7182	LogS
Caco-2 Permeability	0.0328	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1800	LD50, mol/kg
Fish Toxicity	1.6584	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2926	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbohydrates and carbohydrate conjugates
Intermediate Tree Nodes	Sugar acids and derivatives - Glucuronic acid derivatives - Glucuronides
Direct Parent	O-glucuronides
Alternative Parents	Acetals Pyrans Dicarboxylic acids and derivatives Organic oxides Carbonyl compounds Hydrocarbon derivatives Oxanes Disaccharides Oxacyclic compounds Carboxylic acids Secondary alcohols O-glycosyl compounds Dialkyl ethers
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	1-o-glucuronide - O-glucuronide - Disaccharide - Glycosyl compound - O-glycosyl compound - Dicarboxylic acid or derivatives - Oxane - Pyran - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Ether - Acetal - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alcohol - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

From ClassyFire

Chemical name	Alginic acid
CAS number	9005-32-7
E No.	E 400
INS	400
Group	No
Component of the group	Group I, Additives (Group I) Alginic acid - alginates (E 400 - 404)