CAROTENES (VEGETABLE)

Relevant Data

Food Additives Approved in the United States

BETA-CAROTENE [show][hide]

Mainterm BETA-CAROTENE

Doc Type ASP

CAS number 7235-40-7

more

General Information

Synonyms:	CAROTENES, MIXED
CAS number:	7235-40-7
INS:	160a(ii)
Functional Class:	Food Additives COLOUR

From apps.who.int

Evaluations

Evaluation year:	1993
ADI:	NOT SPECIFIED
Meeting:	41
Specs Code:	R (1995)
Comments:	Provided the level of use does not exceed the level normally found in vegetables
Report:	TRS 837-JECFA 41/14
Tox Monograph:	FAS 32-JECFA 41/87
Specification:	COMPENDIUM ADDENDUM 10/FNP 52 Add.10/34 (METALS LIMITS) (2002); FAO JECFA Monographs 1 vol.1/335

From apps.who.int

GSFA Provisions for CAROTENES (VEGETABLE)

Number	Food Category	Max Level	Notes
01.6.5	Cheese analogues	1,000 mg/kg	Note 3
05.1.4	Cocoa and chocolate products	100 mg/kg	Note 183
05.1.3	Cocoa-based spreads, including fillings	100 mg/kg	Note XS86
05.2	Confectionery including hard and soft candy, nougats, etc. other than food categories 05.1, 05.3 and 05.4	500 mg/kg	Note XS309R
09.2.4.1	Cooked fish and fish products	1,000 mg/kg	Note 95
06.4.2	Dried pastas and noodles and like products	1,000 mg/kg	Note 211
09.3.1	Fish and fish products, including mollusks, crustaceans, and echinoderms, marinated and/or in jelly	1,000 mg/kg	Note 16
09.3.2	Fish and fish products, including mollusks, crustaceans, and echinoderms, pickled and/or in brine	1,000 mg/kg	Note 16
01.1.4	Flavoured fluid milk drinks	1,000 mg/kg	Note 52,Note 401
10.1	Fresh eggs	1,000 mg/kg	Note 4
09.1.1	Fresh fish	100 mg/kg	Note 4,Note 50,Note 16
08.1.2	Fresh meat, poultry, and game, comminuted	20 mg/kg	Note 4,Note 16
09.2.4.3	Fried fish and fish products, including mollusks, crustaceans, and echinoderms	1,000 mg/kg	Note 16
09.2.2	Frozen battered fish, fish fillets, and fish products, including mollusks, crustaceans, and echinoderms	100 mg/kg	Note 304
09.2.3	Frozen minced and creamed fish products, including mollusks, crustaceans, and echinoderms	1,000 mg/kg	Note 16
08.3.3	Frozen processed comminuted meat, poultry, and game products	5,000 mg/kg	Note 16
04.1.2.8	Fruit preparations, including pulp, purees, fruit toppings and coconut milk	100 mg/kg	Note 182
08.3.2	Heat-treated processed comminuted meat, poultry, and game products	20 mg/kg	Note XS88,Note XS98,Note XS89
08.3.1	Non-heat treated processed comminuted meat, poultry, and game products	20 mg/kg	Note 118
06.4.3	Pre-cooked pastas and noodles and like products	1,000 mg/kg	Note 153
08.2	Processed meat, poultry, and game products in whole pieces or cuts	5,000 mg/kg	Note XS96,Note XS97,Note 16
15.2	Processed nuts, including coated nuts and nut mixtures (with e.g. dried fruit)	20,000 mg/kg	Note 3
09.3.4	Semi-preserved fish and fish products, including mollusks, crustaceans, and echinoderms (e.g. fish paste), excluding products of food categories 09.3.1 - 09.3.3	1,000 mg/kg	Note 16
09.2.5	Smoked, dried, fermented, and/or salted fish and fish products, including mollusks, crustaceans, and echinoderms	1,000 mg/kg	Note XS311
12.5	Soups and broths	1,000 mg/kg	Note 341
04.2.2.6	Vegetable (including mushrooms and fungi, roots and tubers, pulses and legumes, and aloe vera), seaweed, and nut and seed pulps and preparations (e.g. vegetable desserts and sauces, candied vegetables) other than food category 04.2.2.5	1,000 mg/kg	Note 92

From www.fao.org

Computed Descriptors

Download SDF

2D Structure
CID	5280489
IUPAC Name	1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
InChI	InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
InChI Key	OENHQHLEOONYIE-JLTXGRSLSA-N
Canonical SMILES	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C
Molecular Formula	C40H56
Wikipedia	β-carotene

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	536.888
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	10
Complexity	1120.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 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 g Q A A A A A A A A A A A A A A A G A A A A A A A D g C A A A A C A A A A A A C A A i B C A A A A A A A g A A A I C A A A A A g I A A I A A Q A A A A A A g A A I g A M A g M A 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 A A A A = =
Topological Polar Surface Area	0.0
Monoisotopic Mass	536.438
Exact Mass	536.438
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	40
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	9
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Food Additives Biosynthesis/Degradation

ADMET Predicted Profile --- Classification

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9647
Human Intestinal Absorption	HIA+	0.9963
Caco-2 Permeability	Caco2+	0.7370
P-glycoprotein Substrate	Non-substrate	0.5303
P-glycoprotein Inhibitor	Inhibitor	0.5409
P-glycoprotein Inhibitor	Inhibitor	0.5718
Renal Organic Cation Transporter	Non-inhibitor	0.7156
Distribution
Subcellular localization	Lysosome	0.5844
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8130
CYP450 2D6 Substrate	Non-substrate	0.8357
CYP450 3A4 Substrate	Substrate	0.6172
CYP450 1A2 Inhibitor	Non-inhibitor	0.9109
CYP450 2C9 Inhibitor	Non-inhibitor	0.8592
CYP450 2D6 Inhibitor	Non-inhibitor	0.9444
CYP450 2C19 Inhibitor	Non-inhibitor	0.7868
CYP450 3A4 Inhibitor	Non-inhibitor	0.9290
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5000
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9132
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7908
AMES Toxicity	Non AMES toxic	0.6543
Carcinogens	Non-carcinogens	0.6907
Fish Toxicity	High FHMT	0.9855
Tetrahymena Pyriformis Toxicity	High TPT	0.9872
Honey Bee Toxicity	High HBT	0.8116
Biodegradation	Not ready biodegradable	0.8038
Acute Oral Toxicity	III	0.8007
Carcinogenicity (Three-class)	Non-required	0.4813

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.9534	LogS
Caco-2 Permeability	1.9182	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5978	LD50, mol/kg
Fish Toxicity	-0.5966	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0829	pIGC50, ug/L

From admetSAR

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Tetraterpenoids
Intermediate Tree Nodes	Carotenoids
Direct Parent	Carotenes
Alternative Parents	Branched unsaturated hydrocarbons Cycloalkenes Unsaturated aliphatic hydrocarbons
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Carotene - Branched unsaturated hydrocarbon - Cycloalkene - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family.

From ClassyFire

Mainterm	BETA-CAROTENE
Doc Type	ASP
CAS number	7235-40-7