Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:45 UTC |
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Update date | 2019-11-26 03:16:15 UTC |
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Primary ID | FDB018516 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol |
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Description | 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review a small amount of articles have been published on 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol. |
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CAS Number | 68378-37-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C27H38O3 |
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IUPAC name | 6-[(1E,3Z,5E,7E,9E,11Z,13Z)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11,13-heptaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol |
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InChI Identifier | InChI=1S/C27H38O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-17,24,28-29H,18-20H2,1-6H3/b8-7+,13-9+,15-10-,17-16+,21-11+,22-12-,23-14- |
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InChI Key | GMQZSQMIENYQEB-AFMCRXATSA-N |
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Isomeric SMILES | C\C(\C=C/CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C |
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Average Molecular Weight | 410.5888 |
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Monoisotopic Molecular Weight | 410.282095082 |
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Classification |
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Description | Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. |
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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 | Sesterterpenoids |
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Direct Parent | Sesterterpenoids |
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Alternative Parents | |
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Substituents | - Sesterterpenoid
- Long chain fatty alcohol
- Fatty alcohol
- Oxepane
- Fatty acyl
- Cyclic alcohol
- Secondary alcohol
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Primary alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0007-3009000000-a84f4168fcbddd5ded54 | Spectrum | Predicted GC-MS | 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0553-8913580000-ef43891cb223383e6630 | Spectrum | Predicted GC-MS | 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol, 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 | splash10-0006-0149200000-7dbe88a945b7dea68b18 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002f-2796000000-23600fc966d81e8b4c49 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ap1-9820000000-d6cf0cb6d8164a731422 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0006900000-b81c82f56ae54619b45a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4l-1109400000-61db2135a3bc246331f2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4v-5709000000-edaf80ab5804e22f424d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009100000-eb85b3f384ec3dce4b47 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aor-0209400000-11f097e9a459dbb35bfa | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f92-0029000000-cf8e367ec1bfe1cb2957 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0109000000-0d00817cc4196a516b4f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-07i6-1559200000-94325b509d95eefdfbfc | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-3930000000-46df4d2bef241c5d4448 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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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 | HMDB39021 |
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CRC / DFC (Dictionary of Food Compounds) ID | LLH63-R:LLH63-R |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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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 | |
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