| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:04:58 UTC |
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| Update date | 2019-11-26 02:56:28 UTC |
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| Primary ID | FDB001448 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | (-)-Olivil |
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| Description | (-)-olivil is a member of the class of compounds known as 7,9'-epoxylignans. 7,9'-epoxylignans are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively (-)-olivil is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (-)-olivil can be found in olive, which makes (-)-olivil a potential biomarker for the consumption of this food product. |
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| CAS Number | 2955-23-9 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C20H24O7 |
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| IUPAC name | (3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol |
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| InChI Identifier | InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3/t14-,19-,20-/m1/s1 |
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| InChI Key | BVHIKUCXNBQDEM-JSNMRZPZSA-N |
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| Isomeric SMILES | COC1=CC(=CC=C1O)[C@H]1OC[C@](O)(CC2=CC(OC)=C(O)C=C2)[C@@H]1CO |
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| Average Molecular Weight | 376.4004 |
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| Monoisotopic Molecular Weight | 376.152203122 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. |
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| Kingdom | Organic compounds |
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| Super Class | Lignans, neolignans and related compounds |
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| Class | Furanoid lignans |
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| Sub Class | Tetrahydrofuran lignans |
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| Direct Parent | 7,9'-epoxylignans |
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| Alternative Parents | |
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| Substituents | - 7,9p-epoxylignan
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Tetrahydrofuran
- Tertiary alcohol
- Oxacycle
- Dialkyl ether
- Ether
- Organoheterocyclic compound
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Primary alcohol
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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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 | Not Available |
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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 | splash10-056r-0219000000-3b9716e65ae36b442ee1 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-0859000000-263898aeb5b36f658f8f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1921000000-646e34bd4efebb53bb88 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0129000000-bc34842025a2a8439494 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-0259000000-8843dcd1915985ee5e86 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0007-1900000000-6112a309a86aa47f5434 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0009000000-c6e598923dcadfb0b8e5 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0932000000-4a7acb7b564bd502eba7 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052r-3900000000-462118f6128714de228d | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00b9-0089000000-83dbe4297f2e188386e4 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05i0-0197000000-da1a53664a9f14112fa0 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-2978000000-31fc35c16233c0fb6ba9 | 2021-10-21 | 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 | 586733 |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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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 | C00000682 |
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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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