| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 02:00:22 UTC |
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| Update Date | 2016-11-09 01:19:06 UTC |
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| Accession Number | CHEM030581 |
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| Identification |
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| Common Name | delta-Carotene |
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| Class | Small Molecule |
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| Description | Found in carrots and tomatoes |
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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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| Δ-carotene | Generator | | e,Y-carotene | HMDB | | epsilon,Psi-carotene | HMDB |
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| Chemical Formula | C40H56 |
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| Average Molecular Mass | 536.873 g/mol |
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| Monoisotopic Mass | 536.438 g/mol |
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| CAS Registry Number | 472-92-4 |
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| IUPAC Name | 6-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethylcyclohex-1-ene |
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| Traditional Name | 6-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethylcyclohex-1-ene |
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| SMILES | CC(C)=CCC\C(C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C |
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| InChI Identifier | InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24-,36-25+,37-27- |
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| InChI Key | WGIYGODPCLMGQH-KVLQZIEZSA-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
- 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 | Not Available |
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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 | splash10-00xr-6001970000-67c76704b0a99fc2cad1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000j-0339780000-52de2bd6d8de1aca8a6c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000t-0229400000-0cb5f3c2a16cfcc8798c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00lb-2129600000-f43a7efb26519b843b63 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000090000-8b663533eeaaa3c6aa30 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0001190000-6ed7bf0e7cea8c5f72ab | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0149760000-db22dacbee318b249574 | 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 | HMDB0036925 |
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| FooDB ID | FDB015894 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00003766 |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Delta-Carotene |
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| Chemspider ID | Not Available |
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| ChEBI ID | 27705 |
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| PubChem Compound ID | 131752095 |
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| Kegg Compound ID | C08586 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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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 | |
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