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Bovine Metabolome Database
Showing metabocard for (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-y,y-Carotene (BMDB03063)
Legend: enzyme field
| Version | 1.0 | ||||||||||||||||||
| Creation Date | 2006-05-22 16:12:30 | ||||||||||||||||||
| Update Date | 2009-05-05 20:59:28 | ||||||||||||||||||
| Accession Number | BMDB03063 | ||||||||||||||||||
| Common Name | (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-y,y-Carotene | ||||||||||||||||||
| Description | (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396) | ||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||
| Chemical IUPAC Name | Not Available | ||||||||||||||||||
| Chemical Formula | C40H60 | ||||||||||||||||||
| Chemical Structure | |||||||||||||||||||
| Chemical Taxonomy |
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| Average Molecular Weight | 540.904 | ||||||||||||||||||
| Monoisotopic Molecular Weight | 540.469482 | ||||||||||||||||||
| Isomeric SMILES | CC(C)=CCCC(C)=CCCC(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)CCC=C(/C)CCC=C(C)C | ||||||||||||||||||
| Canonical SMILES | CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C | ||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||
| PubChem Substance | Not Available | ||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||
| CAS Registry Number | 72746-33-9 | ||||||||||||||||||
| InChI Identifier | InChI=1/C40H60/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/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- | ||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||
| Melting Point (Experimental) | Not Available | ||||||||||||||||||
| Experimental Water Solubility | Not Available Source: PhysProp | ||||||||||||||||||
| Predicted Water Solubility | 3.37e-04 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS | ||||||||||||||||||
| Physiological Charge | 0 | ||||||||||||||||||
| State | Solid | ||||||||||||||||||
| Experimental LogP/Hydrophobicity | Not Available Source: PhysProp | ||||||||||||||||||
| Predicted LogP/Hydrophobicity | 9.38 [Predicted by ALOGPS] Calculated using ALOGPS | ||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||
| MOL File | Show | ||||||||||||||||||
| SDF File | Show | ||||||||||||||||||
| PDB File | Show | ||||||||||||||||||
| 2D Structure | |||||||||||||||||||
| 3D Structure | |||||||||||||||||||
| Experimental PDB ID | Not Available | ||||||||||||||||||
| Experimental PDB File | Show | ||||||||||||||||||
| Experimental PDB Structure | |||||||||||||||||||
| Experimental 1H NMR Spectrum | Not Available | ||||||||||||||||||
| Experimental 13C NMR Spectrum | Not Available | ||||||||||||||||||
| Experimental 13C HSQC Spectrum | Not Available | ||||||||||||||||||
| Predicted 1H NMR Spectrum |
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| Predicted 13C NMR Spectrum |
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| Mass Spectrum | Not Available | ||||||||||||||||||
| Simplified TOCSY Spectrum | Not Available | ||||||||||||||||||
| BMRB Spectrum | Not Available | ||||||||||||||||||
| Cellular Location | Not Available | ||||||||||||||||||
| Biofluid Location | Not Available | ||||||||||||||||||
| Tissue Location | Not Available | ||||||||||||||||||
| Concentrations (Normal) | Not Available | ||||||||||||||||||
| Concentrations (Abnormal) | Not Available | ||||||||||||||||||
| Pathway Names | Not Available | ||||||||||||||||||
| HMDB Pathways | Not Available | ||||||||||||||||||
| KEGG Pathways | Not Available | ||||||||||||||||||
| SimCell Pathways | Not Available | ||||||||||||||||||
| General References | Not Available |
