alpha-Carotene (CED0004078)

Record Information

Version

1.0

Creation Date

2016-05-26 00:52:35 UTC

Update Date

2026-05-14 19:53:32 UTC

SynCED ID

CED0004078

Secondary Accession Numbers

CHEM029033

Identification

Common Name

alpha-Carotene

Class

Small Molecule

Description

alpha-Carotene belongs to the tetraterpenoids, a subclass of prenol lipids within the organic compounds. It has the chemical formula C40H56. With an average molecular weight of 536.87 g/mol, alpha-Carotene is a heavy molecule. It is further classified under the superclass of lipids and lipid-like molecules.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
all-trans-alpha-Carotene	ChEBI
all-trans-a-Carotene	Generator
all-trans-Α-carotene	Generator
a-Carotene	Generator
Α-carotene	Generator
(+)-alpha-Carotene	HMDB
(6'r)-beta,epsilon-Carotene	HMDB
BCR	HMDB
beta,epsilon-Carotene	HMDB
Hi-alpha	HMDB
alpha-Carotene, (6'r)-isomer	HMDB

Chemical Formula

C₄₀H₅₆

Average Molecular Mass

536.873 g/mol

Monoisotopic Mass

536.438 g/mol

CAS Registry Number

7488-99-5

IUPAC Name

1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene

Traditional Name

α-carotene

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/[C@H]1C(C)=CCCC1(C)C

InChI Identifier

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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1

InChI Key

ANVAOWXLWRTKGA-NTXLUARGSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Cycloalkene
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

cyclic carotene (CHEBI:28425 )
C40 isoprenoids (tetraterpenes) (C05433 )
Carotenoids (C05433 )
C40 isoprenoids (tetraterpenes) (LMPR01070258 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

antioxidant (PMC11459989 , PMC4631807 )?
radical scavenger (PMC11756090 )?

Chemical Roles

Not Available

Organoleptic Effects

red colour ?
orange-yellow colour ?
dark yellow colour ?

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00031 g/L	ALOGPS
logP	9.79	ALOGPS
logP	11.17	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	191.88 m³·mol⁻¹	ChemAxon
Polarizability	71.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0334190000-e05f79db2e425bfe8186	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000b-0769200000-81f1f88961c73bc3943a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004j-2689700000-a8528456aa6fa28bfb10	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0000090000-df0db1851156c1e36da6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0000090000-ac5ac3829642d0394d24	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0947360000-b2ba5d2cce5367c8424b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0101090000-e6a413ebb46fe9a97e60	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000j-0336290000-c736f8dfebfeee67f7c1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0319000000-1e7037ebf4dd84aadb00	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01pa-0269820000-f183b75adeec60119332	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-007t-0429400000-232c7e964986bedd5ad6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01q0-0229100000-971b11f97635708e0130	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3597.0 Log mg/kg [2000:6400]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference
inflammation	Has Therapeutic Effect On	Not Available	Not Available	PMC8392048
cancer	Has Therapeutic Effect On	Not Available	Cancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.	PMC7520503
breast cancer	Associated With?	inverse	A breast cancer that has material basis in abnormally proliferating cells derives from epithelial cells. (DO)	PMC3224257
anemia	Associated With?	Not Available	A disorder characterized by a reduction in the amount of hemoglobin in 100 ml of blood. Signs and symptoms of anemia may include pallor of the skin and mucous membranes, shortness of breath, palpitations of the heart, soft systolic murmurs, lethargy, and fatigability. (NCI CTCAE)	PMC11694997 , PMC11694997
anemia	Has Therapeutic Effect On	Not Available	A disorder characterized by a reduction in the amount of hemoglobin in 100 ml of blood. Signs and symptoms of anemia may include pallor of the skin and mucous membranes, shortness of breath, palpitations of the heart, soft systolic murmurs, lethargy, and fatigability. (NCI CTCAE)	PMC11694997
Prostate cancer	Associated With?	decrease	A male reproductive organ cancer that is located in the prostate. (DO)	PMC3823537
Prostate cancer	Has Therapeutic Effect On	Not Available	A male reproductive organ cancer that is located in the prostate. (DO)	PMC10089266
obesity	Decreased in Blood In	Not Available	A disorder characterized by having a high amount of body fat. (NCI CTCAE)	PMC7402162
skin cancer	Associated With?	decrease	Not Available	PMC11799957
cardiovascular disorder	Has Therapeutic Effect On	Not Available	Not Available	PMC10220679
Chronic Disease	Associated With?	Not Available	Not Available	PMC12878118
Sarcopenia	Has Therapeutic Effect On	Not Available	Not Available	PMC6878783
polyp	Associated With?	Not Available	Not Available	PMC12582728
nasal cavity polyp	Associated With?	decrease	Not Available	PMC12582728

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs01143	Diet	Food, food processing & cookware	PMC7402162
CEDs01144	Food	Food, food processing & cookware	PMC10089266
CEDs01145	Beverages	Food, food processing & cookware	PMC11274592
CEDs01148	Milk	Food, food processing & cookware	PMC12641879 , PMC11364480
CEDs01151	Fruits	Food, food processing & cookware	PMC12582728
CEDs01157	Foods	Food, food processing & cookware	PMC6971896
CEDs01200	Vegetables	Food, food processing & cookware	PMC12582728
CEDs01208	Fruit	Food, food processing & cookware	PMC9854589
CEDs01245	Fruit Juice	Food, food processing & cookware	PMC9364028
CEDs01325	Shea butter	Food, food processing & cookware	PMC4631807
CEDs01378	Pasteurized Milk	Food, food processing & cookware	PMC11354856
CEDs02845	Cosmetics	Personal care & cosmetics	PMC10089266
CEDs02977	Biodiesel	Energy, oil & gas	PMC10534917

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P27463	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.559 Applicability Domain 0.559 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Retinoic acid receptor alpha	P11416	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.521 Applicability Domain 0.582 Statistical Significance 4.00e-05 Supporting Reference Compounds 16 E-value 0.311397
Click to view 3D structure	Retinoic acid receptor gamma	P18911	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.513 Applicability Domain 0.582 Statistical Significance 4.00e-05 Supporting Reference Compounds 14 E-value 0.311397
Click to view 3D structure	Retinoic acid receptor beta	P22605	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.513 Applicability Domain 0.582 Statistical Significance 4.00e-05 Supporting Reference Compounds 14 E-value 0.311397
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	Prediction Confidence Score 0.505 Applicability Domain 0.582 Statistical Significance 5.40e-04 Supporting Reference Compounds 82 E-value 4.20386
Click to view 3D structure	Retinoic acid receptor gamma	P13631	Humans	Predicted (SEA)	Prediction Confidence Score 0.501 Applicability Domain 0.582 Statistical Significance 3.00e-04 Supporting Reference Compounds 52 E-value 2.33548
Click to view 3D structure	Prosaposin	P07602	Humans	Predicted (SEA)	Prediction Confidence Score 0.5 Applicability Domain 0.5 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Beta-lactoglobulin	P02754	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.479 Applicability Domain 0.582 Statistical Significance 2.00e-05 Supporting Reference Compounds 2 E-value 0.155698
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P28700	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.459 Applicability Domain 0.582 Statistical Significance 1.50e-04 Supporting Reference Compounds 17 E-value 1.16774
Click to view 3D structure	Cellular retinoic acid-binding protein 1	P62965	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.459 Applicability Domain 0.582 Statistical Significance 3.00e-05 Supporting Reference Compounds 7 E-value 0.233548
Click to view 3D structure	Cellular retinoic acid-binding protein 2	P22935	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.459 Applicability Domain 0.582 Statistical Significance 3.00e-05 Supporting Reference Compounds 7 E-value 0.233548
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	Prediction Confidence Score 0.447 Applicability Domain 0.582 Statistical Significance 3.20e-04 Supporting Reference Compounds 47 E-value 2.49118
Click to view 3D structure	Retinoic acid receptor alpha	P10276	Humans	Predicted (SEA)	Prediction Confidence Score 0.447 Applicability Domain 0.582 Statistical Significance 5.20e-04 Supporting Reference Compounds 53 E-value 4.04816
Click to view 3D structure	Cellular retinoic acid-binding protein 1	P40220	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.44 Applicability Domain 0.582 Statistical Significance 3.00e-05 Supporting Reference Compounds 5 E-value 0.233548
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P48443	Humans	Predicted (SEA)	Prediction Confidence Score 0.43 Applicability Domain 0.582 Statistical Significance 2.70e-04 Supporting Reference Compounds 31 E-value 2.10193
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28702	Humans	Predicted (SEA)	Prediction Confidence Score 0.417 Applicability Domain 0.582 Statistical Significance 3.20e-04 Supporting Reference Compounds 31 E-value 2.49118
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	Prediction Confidence Score 0.401 Applicability Domain 0.604 Statistical Significance 0.0029 Supporting Reference Compounds 109 E-value 22.9655
Click to view 3D structure	Alpha-synuclein	P37840	Humans	Predicted (SEA)	Prediction Confidence Score 0.393 Applicability Domain 0.604 Statistical Significance 2.70e-04 Supporting Reference Compounds 38 E-value 2.10193
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P28705	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.355 Applicability Domain 0.582 Statistical Significance 3.20e-04 Supporting Reference Compounds 20 E-value 2.49118
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28704	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.341 Applicability Domain 0.582 Statistical Significance 3.90e-04 Supporting Reference Compounds 19 E-value 3.03612
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.688 Statistical Significance 0.0016 Supporting Reference Compounds 104 E-value 12.2223
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.582 Statistical Significance 0.0368 Supporting Reference Compounds 686 E-value 286.641
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.582 Statistical Significance 0.0195 Supporting Reference Compounds 391 E-value 151.728
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.582 Statistical Significance 0.084 Supporting Reference Compounds 763 E-value 653.622
Click to view 3D structure	Sphingolipid delta(4)-desaturase DES1	Q5XIF5	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.5 Statistical Significance 3.00e-05 Supporting Reference Compounds 3 E-value 0.233548