Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:52 UTC |
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Update date | 2019-11-26 03:08:57 UTC |
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Primary ID | FDB013728 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | gamma-Crocetin |
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Description | gamma-Crocetin, also known as γ-crocetin, belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review a small amount of articles have been published on gamma-Crocetin. |
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CAS Number | 5892-54-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C22H28O4 |
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IUPAC name | 1,16-dimethyl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate |
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InChI Identifier | InChI=1S/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3/b8-7+,13-9+,14-10+,17-11-,18-12+,19-15+,20-16- |
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InChI Key | OXNHRKGZZFWUQZ-KYBHHSLLSA-N |
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Isomeric SMILES | COC(=O)C(\C)=C/C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC |
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Average Molecular Weight | 356.4553 |
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Monoisotopic Molecular Weight | 356.198759384 |
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Classification |
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Description | Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. |
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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 | Diterpenoids |
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Direct Parent | Acyclic diterpenoids |
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Alternative Parents | |
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Substituents | - Acyclic diterpenoid
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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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Predicted GC-MS | gamma-Crocetin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0005-1295000000-3f422a25edadae7b9460 | Spectrum | Predicted GC-MS | gamma-Crocetin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0239000000-b7edc65da42755a24ddc | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014j-0492000000-defd2ff225ed09ade1ec | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-015j-3890000000-cf93e78952a070ef9829 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0009000000-c6e9e2739c2e8c1fcad2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1019000000-036cddd7d993a9f0f6d2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9156000000-e0efc2099844a75c4009 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0019000000-fcf770acb25b23e534fd | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xr-0096000000-b8d6f3480443a63b6004 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0290000000-c2603e91caa120f8ab72 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056s-0189000000-0d89627ad3d8d0c24fba | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-2294000000-0daf9b88a0b13c0040b7 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000y-5960000000-dde1c9bfadd613d82673 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777074 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB35099 |
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CRC / DFC (Dictionary of Food Compounds) ID | JQK77-A:JGJ80-Z |
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EAFUS ID | Not Available |
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Dr. Duke ID | DIMETHYL-CROCETIN|TRANS-DIMETHYLCROCETIN|GAMMA-CROCETIN |
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BIGG ID | Not Available |
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KNApSAcK ID | C00023154 |
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HET ID | Not Available |
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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 | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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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 | Not Available |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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