Record Information |
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Version | 1.0 |
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Creation date | 2012-01-13 17:25:53 UTC |
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Update date | 2015-07-21 07:01:13 UTC |
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Primary ID | FDB029800 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2'-Hydroxyenterolactone |
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Description | 2'-Hydroxyenterolactone belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Based on a literature review very few articles have been published on 2'-Hydroxyenterolactone. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C18H18O5 |
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IUPAC name | (3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one |
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InChI Identifier | InChI=1S/C18H18O5/c19-14-5-1-3-11(7-14)8-15-13(10-23-18(15)22)9-12-4-2-6-16(20)17(12)21/h1-7,13,15,19-21H,8-10H2/t13-,15+/m0/s1 |
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InChI Key | NHWWOCIDXQDDJV-DZGCQCFKSA-N |
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Isomeric SMILES | OC1=CC=CC(C[C@@H]2[C@@H](CC3=C(O)C(O)=CC=C3)COC2=O)=C1 |
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Average Molecular Weight | 314.3325 |
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Monoisotopic Molecular Weight | 314.115423686 |
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Classification |
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Description | Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. |
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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 | Dibenzylbutyrolactone lignans |
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Alternative Parents | |
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Substituents | - Dibenzylbutyrolactone
- Lignan lactone
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Gamma butyrolactone
- Benzenoid
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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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Disposition | 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 | 2'-Hydroxyenterolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-2920000000-fef41606ecb49c4fcfbf | Spectrum | Predicted GC-MS | 2'-Hydroxyenterolactone, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00xr-2340940000-c17ded6b3c773f671634 | Spectrum | Predicted GC-MS | 2'-Hydroxyenterolactone, 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 | splash10-014i-0479000000-dce566e1b433a29a4de0 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05mt-0971000000-7f770c98856f9871fa10 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004l-6910000000-11e0c797210d4f2f6a69 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0019000000-4760583f273ddb71b619 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-07vi-0394000000-a9589f4e77d919a358fa | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aos-0930000000-26436fe097a13e97ef6b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0249000000-e5dfa4f757b6271f1ee3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-7961000000-a4a25397108e202bd4e4 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-069u-7900000000-f5518bb2a4873b675421 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0009000000-aa7ae02b1762d4217b4c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0889000000-56a97b8b9ba01d17362d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00l6-9730000000-6df8ed24aa3e605d7349 | 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 | HMDB41645 |
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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 | 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 | 1028 |
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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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