Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:05 UTC |
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Update date | 2019-11-26 03:06:31 UTC |
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Primary ID | FDB012284 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Lucernol |
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Description | Lucernol belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. Thus, lucernol is considered to be a flavonoid. Lucernol has been detected, but not quantified in, alfalfas (Medicago sativa) and pulses. This could make lucernol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lucernol. |
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CAS Number | 15402-22-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H8O6 |
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IUPAC name | 4,5,14-trihydroxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one |
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InChI Identifier | InChI=1S/C15H8O6/c16-6-1-2-7-11(3-6)20-14-8-4-9(17)10(18)5-12(8)21-15(19)13(7)14/h1-5,16-18H |
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InChI Key | CJPXZAMCIOOMNF-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C(O)=C2 |
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Average Molecular Weight | 284.2204 |
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Monoisotopic Molecular Weight | 284.032087988 |
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Classification |
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Description | Belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Coumestans |
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Direct Parent | Coumestans |
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Alternative Parents | |
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Substituents | - Coumestan
- Angular furanocoumarin
- Furanocoumarin
- 6,7-dihydroxycoumarin
- Coumarin
- Benzopyran
- 1-benzopyran
- Benzofuran
- Furopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Furan
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | 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 | Lucernol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ac3-0290000000-490add647a516af40030 | Spectrum | Predicted GC-MS | Lucernol, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0109-3143900000-70e72686245c2ab072c2 | Spectrum | Predicted GC-MS | Lucernol, 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 | splash10-000i-0090000000-970c7dc3bfdf907374e5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-e96e1332ac342e95a4c4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mo-1390000000-85a3101defc1543edc9c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-e33e03a4d2dee4f0bd0b | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-6ea3c5a5902c921c073a | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01q3-0390000000-7738ed36b3907a963288 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-3896d645ce486a1e32ca | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-3896d645ce486a1e32ca | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ar9-0090000000-3f59b3ef30e10083f467 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-279002154c712db975df | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-279002154c712db975df | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001r-0090000000-fd747db13c238936914b | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4678030 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5748586 |
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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 | HMDB34042 |
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CRC / DFC (Dictionary of Food Compounds) ID | HFP93-G:HFP93-G |
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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 | C00009759 |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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