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Record Information
Version1.0
Creation Date2016-05-27 02:03:21 UTC
Update Date2016-11-09 01:22:40 UTC
Accession NumberCHEM042453
Identification
Common Nameα-carotene
ClassSmall Molecule
Descriptionα-carotene can be found in a number of food items such as cumin, mountain yam, pineappple sage, and red rice, which makes α-carotene a potential biomarker for the consumption of these food products. Carotenes are responsible for the orange colour of the carrot, for which this class of chemicals is named, and for the colours of many other fruits, vegetables and fungi (for example, sweet potatoes, chanterelle and orange cantaloupe melon). Carotenes are also responsible for the orange (but not all of the yellow) colours in dry foliage. They also (in lower concentrations) impart the yellow coloration to milk-fat and butter. Omnivorous animal species which are relatively poor converters of coloured dietary carotenoids to colourless retinoids have yellowed-coloured body fat, as a result of the carotenoid retention from the vegetable portion of their diet. The typical yellow-coloured fat of humans and chickens is a result of fat storage of carotenes from their diets .
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC40H56
Average Molecular Mass536.888 g/mol
Monoisotopic Mass536.438 g/mol
CAS Registry NumberNot Available
IUPAC Name(6E)-1,5,5-trimethyl-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-3,7,12,16-tetramethyl-18-[(1E)-2,2,6-trimethylcyclohexylidene]octadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]cyclohex-1-ene
Traditional Name(6E)-1,5,5-trimethyl-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-3,7,12,16-tetramethyl-18-[(1E)-2,2,6-trimethylcyclohexylidene]octadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]cyclohex-1-ene
SMILESCC1CCCC(C)(C)\C1=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C1\C(C)=CCCC1(C)C
InChI IdentifierInChI=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/h11-14,17-23,25-28,36H,15-16,24,29-30H2,1-10H3/b17-11+,18-12+,21-13+,22-14+,31-19+,32-20+,33-25+,34-26+,37-27-,38-28+
InChI KeyOGTQPJORVWYFHZ-QHEVNUJESA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentCarotenes
Alternative Parents
Substituents
  • Carotene
  • Branched unsaturated hydrocarbon
  • Cycloalkene
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00029 g/LALOGPS
logP10.03ALOGPS
logP11.17ChemAxon
logS-6.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity191.88 m³·mol⁻¹ChemAxon
Polarizability71.1 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0434190000-0ccdfae11928192db4b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-1898110000-74e9b50431cf275577d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-3598200000-cfc915e63e8fb9090247Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-d0cfde9cb80027e8193dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000090000-e09b8729c71aab16c72cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-0869170000-b89cd294c65aff9dd6b8Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDFDB031260
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCarotene
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available