Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 02:00:04 UTC |
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Update Date | 2016-11-09 01:19:06 UTC |
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Accession Number | CHEM030575 |
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Identification |
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Common Name | 7,8-Dihydrolycopene |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene | ChEBI | all-trans-Neurosporene | ChEBI | 7,8-Dihydro-psi,psi-carotene | HMDB | 1,2-Dihydroneurosporene | HMDB | 7,8-Dihydro-ψ,ψ-carotene | HMDB | Neurosporin | HMDB | Neurosporene | HMDB |
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Chemical Formula | C40H58 |
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Average Molecular Mass | 538.889 g/mol |
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Monoisotopic Mass | 538.454 g/mol |
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CAS Registry Number | 502-64-7 |
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IUPAC Name | (6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene |
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Traditional Name | neurosporene |
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SMILES | CC(C)=CCC\C(C)=C/CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C\C=C(/C)\C=C\C=C(\C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15-,26-16+,31-17+,35-21+,36-22+,37-27-,38-28-,39-29+,40-30- |
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InChI Key | ATCICVFRSJQYDV-WFFXTUDTSA-N |
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Chemical Taxonomy |
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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
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Acyclic olefin
- Hydrocarbon
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ri-5602940000-bf2cc6f3e60e428445f3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0332490000-515d1eb1fae1a6114034 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f81-1869610000-0bb0ea7cb03296579370 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0159-4569700000-1905f48fc0c6f6422a11 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000090000-05a1c1fab4ff3a30effc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000090000-e718f4c5b0b03d734f23 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-1888690000-fc8cb9f17e8bc0475269 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-2225980000-b3acccdf5f5f53daadcd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004j-1111900000-10f069273134d4726c66 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-067r-0215900000-30ff50f48a0ade6d4f56 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000090000-067f79f838cf3c095cbc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0242290000-0de7146807254a4c2099 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ldi-1502910000-0df1ada4201a1eb98b21 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0003114 |
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FooDB ID | FDB030661 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00000912 |
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BiGG ID | Not Available |
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BioCyc ID | NEUROSPORENE |
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METLIN ID | 3591 |
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PDB ID | Not Available |
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Wikipedia Link | Neurosporene |
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Chemspider ID | 4444347 |
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ChEBI ID | 16833 |
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PubChem Compound ID | 5280789 |
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Kegg Compound ID | C05431 |
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YMDB ID | Not Available |
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ECMDB ID | M2MDB004554 |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | 1. https://www.ncbi.nlm.nih.gov/pubmed/?term=7358679 | 2. | 3. Takaichi S, Sandmann G, Schnurr G, Satomi Y, Suzuki A, Misawa N: The carotenoid 7,8-dihydro-psi end group can be cyclized by the lycopene cyclases from the bacterium Erwinia uredovora and the higher plant Capsicum annuum. Eur J Biochem. 1996 Oct 1;241(1):291-6. | 4. Khachik F, Beecher GR, Goli MB, Lusby WR, Smith JC Jr: Separation and identification of carotenoids and their oxidation products in the extracts of human plasma. Anal Chem. 1992 Sep 15;64(18):2111-22. | 5. Khachik F, Spangler CJ, Smith JC Jr, Canfield LM, Steck A, Pfander H: Identification, quantification, and relative concentrations of carotenoids and their metabolites in human milk and serum. Anal Chem. 1997 May 15;69(10):1873-81. | 6. Bernstein PS, Khachik F, Carvalho LS, Muir GJ, Zhao DY, Katz NB: Identification and quantitation of carotenoids and their metabolites in the tissues of the human eye. Exp Eye Res. 2001 Mar;72(3):215-23. |
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