Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:22 UTC |
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Update date | 2019-11-26 03:10:27 UTC |
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Primary ID | FDB014613 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | beta-Carotene |
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Description | beta-Carotene, also known as b-karotin or β-carotene, 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. Thus, beta-carotene is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on beta-Carotene. |
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CAS Number | 7235-40-7 |
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Structure | |
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Synonyms | Synonym | Source |
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1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-Tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene) | ChEBI | all-trans-beta-Carotene | ChEBI | beta-Karotin | ChEBI | all-trans-b-Carotene | Generator | all-trans-Β-carotene | Generator | b-Karotin | Generator | Β-karotin | Generator | b-Carotene | Generator | Β-carotene | Generator | (all-e)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis | HMDB | (all-e)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6,6-trimethyl-cyclohexene | HMDB | all-e-b-Carotene | HMDB | all-epsilon-beta-Carotene | HMDB | Betacarotene | HMDB | BetaVit | HMDB | Carotaben | HMDB | Carotene base 80S | HMDB | FOOD Orange 5 | HMDB | KPMK | HMDB | Lucaratin | HMDB | Lucarotin | HMDB | Lurotin | HMDB | Provatene | HMDB | Provatenol | HMDB | Rovimix b-carotene | HMDB | Serlabo | HMDB | Solatene | HMDB | Hermal brand OF betacarotene | HMDB | Max-caro | HMDB | Merck brand OF betacarotene | HMDB | Roche brand OF betacarotene | HMDB | BellaCarotin | HMDB | Betacarotene roche brand | HMDB | Betacarotene solgar brand | HMDB | Marlyn brand OF betacarotene | HMDB | Betacarotene hermal brand | HMDB | Max caro | HMDB | Solgar brand OF betacarotene | HMDB | 3m Brand OF betacarotene | HMDB | Betacarotene 3m brand | HMDB | Betacarotene marlyn brand | HMDB | Betacarotene merck brand | HMDB | Carotene, beta | HMDB | MaxCaro | HMDB | Vetoron | HMDB | beta Carotene | HMDB | b Carotene | HMDB | Β carotene | HMDB | beta-Carotene | HMDB | β-Carotene | biospider | β,β-Carotene | biospider | 1,1'-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-Tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene) | ChEBI | all-trans-β-carotene | Generator | b,b-Carotene | db_source | Betacarotene, INN, USAN | db_source | C.I. Food Orange 5 | biospider | E160a | db_source | Food Orange 5 | biospider | Phenoro | db_source | trans-b-carotene | biospider | β-carotene | Generator | β-karotin | Generator |
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Predicted Properties | |
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Chemical Formula | C40H56 |
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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-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene |
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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/h11-14,17-22,25-28H,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+ |
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InChI Key | OENHQHLEOONYIE-JLTXGRSLSA-N |
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Isomeric SMILES | C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C |
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Average Molecular Weight | 536.888 |
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Monoisotopic Molecular Weight | 536.438201803 |
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Classification |
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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. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Tetraterpenoids |
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Direct Parent | Carotenes |
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Alternative Parents | |
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Substituents | - Carotene
- Branched unsaturated hydrocarbon
- Cycloalkene
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | C 89.49%; H 10.51% | DFC |
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Melting Point | Mp 183° (sealed tube) | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | 0.0006 mg/mL | GREEN,FJ (1991) |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | 520 () (CS2) | DFC |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-05mx-9810010000-9a261fb8602890c2481e | 2015-03-01 | View Spectrum | Predicted GC-MS | Carotene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-3211290000-f968c686d39ae0f0fc50 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0016-2794670000-c5bc2a4dbcd0f12cbf7f | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-0002-2687970000-782d048d873c21fc6b82 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-05ai-1009510000-585581456b10671692bd | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - FAB-EBEB (JMS-HX/HX 110A, JEOL) , Positive | splash10-05mx-2920010000-471219f3e66bafb29bee | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - , positive | splash10-0006-0144900000-2fa7b609c7300ff8aba3 | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0434190000-0f2f0f2c4af76e6c3322 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000b-0679100000-6f4450c8ade1963f9201 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000j-1789100000-6f2a7024e42303e7737a | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000090000-cdea7c2d939f0c68b905 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000090000-530c81799c9daabdc9bf | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0968170000-ec71ee19e546088e3b05 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000j-0277960000-5b1eef16ffbc2ccd4b1e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0081-0449400000-e362d306c4b151321fb6 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0iki-0149200000-5b858e5700ff1d750a4e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0001090000-b0a4df7c3417e82842d7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000j-0135090000-fb91b96b3605a056f12f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0apj-0229000000-23e454829ef21fbedf66 | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 4444129 |
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ChEMBL ID | CHEMBL1293 |
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KEGG Compound ID | C02094 |
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Pubchem Compound ID | 5280489 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 17579 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB00561 |
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CRC / DFC (Dictionary of Food Compounds) ID | JSX51-P:JSX51-P |
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EAFUS ID | 531 |
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Dr. Duke ID | BETA-BETA-CAROTENE|BETA-CAROTENE |
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BIGG ID | 2264935 |
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KNApSAcK ID | C00000919 |
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HET ID | BCR |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | beta-Carotene |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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allergenic | 50904 | A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy. | DUKE | androgenic | | | DUKE | anti acne | 50177 | A drug used to treat or prevent skin disorders or for the routine care of skin. | DUKE | anti aging | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti arthritic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti asthmatic | 49167 | A drug used to treat asthma. | DUKE | anti cancer | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | anti carcinomic | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | anti cervicaldysplasic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti coronary | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti hyperkeratotic | | | DUKE | anti ichythyotic | | | DUKE | anti leukoplakic | | | DUKE | anti lipoperoxidant | | | DUKE | anti lupus | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti maculitic | | | DUKE | anti mastitic | | | DUKE | anti mutagenic | | | DUKE | antioxidant | 22586 | A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324. | DUKE | anti ozenic | | | DUKE | anti papillomic | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | anti photophobic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti pityriasic | | | DUKE | anti premenstrual syndrome | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti porphyric | | | DUKE | anti proliferant | | | DUKE | anti psoriac | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti radicular | | | DUKE | anti rheumatic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti stress | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | antitumor | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | anti ulcer | 49201 | One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract. | DUKE | anti xerophthalmic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | cancer preventive | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | chemopreventive | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | colorant | 37958 | | DUKE | cyclooxygenase-1 inhibitor | 50630 | A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 1. | DUKE | cyclooxygenase-2 inhibitor | 50629 | A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 2. | DUKE | gastroprotective | 55324 | A drug used for its effects on the gastrointestinal system, e.g. controlling gastric acidity, regulating gastrointestinal motility and water flow, and improving digestion. | DUKE | immunostimulant | 50847 | A substance that augments, stimulates, activates, potentiates, or modulates the immune response at either the cellular or humoral level. A classical agent (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contains bacterial antigens. It could also be endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Its mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy is related to its antigen-specific immunoadjuvanticity. | DUKE | interferon-synergist | | | DUKE | mucogenic | | | DUKE | phagocytotic | | | DUKE | prooxidant | | | DUKE | thymoprotective | | | DUKE | ubiquiot | | | DUKE |
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Enzymes | Not Available |
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Pathways | |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Saxholt, E., et al. 'Danish food composition databank, revision 7.' Department of Nutrition, National Food Institute, Technical University of Denmark (2008). — U.S. Department of Agriculture, Agricultural Research Service. 2008. USDA National Nutrient Database for Standard Reference, Release 21. Nutrient Data Laboratory Home Page. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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