| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:14:25 UTC |
|---|
| Update date | 2019-11-26 03:17:36 UTC |
|---|
| Primary ID | FDB019544 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | 3-Hydroxyneogrifolin |
|---|
| Description | 3-Hydroxyneogrifolin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 3-Hydroxyneogrifolin. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C22H32O3 |
|---|
| IUPAC name | 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,2,3-triol |
|---|
| InChI Identifier | InChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(23)22(25)21(19)24/h8,10,12,14,23-25H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+ |
|---|
| InChI Key | BACDZNLMIXNCOG-JTCWOHKRSA-N |
|---|
| Isomeric SMILES | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C(O)=C(O)C=C1C |
|---|
| Average Molecular Weight | 344.4877 |
|---|
| Monoisotopic Molecular Weight | 344.23514489 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Sesquiterpenoids |
|---|
| Direct Parent | Sesquiterpenoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- Benzenetriol
- Pyrogallol derivative
- M-cresol
- P-cresol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Polyol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Route of exposure: Biological location: Source: |
|---|
| Process | Naturally occurring process: |
|---|
| Role | Industrial application: Biological role: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | 3-Hydroxyneogrifolin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0570-4973000000-913cb9dad6d632292f74 | Spectrum | | Predicted GC-MS | 3-Hydroxyneogrifolin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-3300690000-60195216ab819e7a9fe6 | Spectrum | | Predicted GC-MS | 3-Hydroxyneogrifolin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 3-Hydroxyneogrifolin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0419000000-e586c3725ba3c189f67a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-106r-2921000000-77a8a24211da7dd825cb | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9750000000-c369980e7fe3a14ded22 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0009000000-bee88434edf387865b0b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0119000000-974e994d037ce72c884d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-2962000000-e63a89a156f8940ba1e6 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-1936000000-5fae4eba63743590c7ca | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-4921000000-3b729689b5ef34456291 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-6910000000-44b4826007811a584934 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0009000000-ac6607003a942882fb06 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0519000000-845aace38b3aa9405f25 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-2930000000-b5977fb8ccf91507c76c | 2021-09-24 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | 4476903 |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | 5318298 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB39885 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | BZQ60-V:MBY56-R |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
