| Record Information |
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| Version | 1.0 |
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| Creation date | 2012-01-13 17:26:11 UTC |
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| Update date | 2015-07-21 07:01:34 UTC |
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| Primary ID | FDB029864 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 6-Hydroxyenterodiol |
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| Description | 6-Hydroxyenterodiol belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety. Based on a literature review very few articles have been published on 6-Hydroxyenterodiol. |
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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 | C18H22O5 |
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| IUPAC name | 2-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,4-diol |
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| InChI Identifier | InChI=1S/C18H22O5/c19-10-14(6-12-2-1-3-16(21)7-12)15(11-20)8-13-9-17(22)4-5-18(13)23/h1-5,7,9,14-15,19-23H,6,8,10-11H2 |
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| InChI Key | IIIPQSPGJDLZTP-UHFFFAOYSA-N |
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| Isomeric SMILES | OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC(O)=CC=C1O |
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| Average Molecular Weight | 318.3643 |
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| Monoisotopic Molecular Weight | 318.146723814 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Lignans, neolignans and related compounds |
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| Class | Dibenzylbutane lignans |
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| Sub Class | Dibenzylbutanediol lignans |
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| Direct Parent | Dibenzylbutanediol lignans |
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| Alternative Parents | |
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| Substituents | - Dibenzylbutanediol
- Prenylbenzoquinol
- Hydroquinone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Source: Biological location: |
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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 | 6-Hydroxyenterodiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-059i-0931000000-bf27f1f7947074e339a4 | Spectrum | | Predicted GC-MS | 6-Hydroxyenterodiol, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-2210019000-5e5099ee99812df81db1 | Spectrum | | Predicted GC-MS | 6-Hydroxyenterodiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 6-Hydroxyenterodiol, 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 | splash10-0uxr-0339000000-a4bcfe2d6a19123b7675 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zgj-0942000000-ac7d1b95856715e417bb | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05i3-2960000000-a8e1939c781ce1b44583 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0079000000-6e3fbf0467a105baae06 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014r-0092000000-53da9c0e9e3c98d3d185 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0690000000-dcea9dfd3ca6718897e5 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-016r-0936000000-bd765747e2228ea75cb1 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-2910000000-3bb6133d8efca5a0447d | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-1950000000-834f617e3d804b292708 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0029000000-f561ad17aceee445d5f4 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0191000000-9432dcd01ed6ccbd4491 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-3913000000-f33fafd5d226f6408b3b | 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 | HMDB41699 |
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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 | 1024 |
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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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