| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:20 UTC |
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| Update date | 2019-11-26 03:04:13 UTC |
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| Primary ID | FDB010865 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 1,4,5-Naphthalenetriol |
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| Description | 1,4,5-Naphthalenetriol belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. 1,4,5-Naphthalenetriol has been detected, but not quantified in, nuts. This could make 1,4,5-naphthalenetriol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,4,5-Naphthalenetriol. |
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| CAS Number | 481-40-3 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C10H8O3 |
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| IUPAC name | naphthalene-1,4,5-triol |
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| InChI Identifier | InChI=1S/C10H8O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,11-13H |
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| InChI Key | NHEVNUARLCWEED-UHFFFAOYSA-N |
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| Isomeric SMILES | OC1=CC=CC2=C(O)C=CC(O)=C12 |
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| Average Molecular Weight | 176.1687 |
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| Monoisotopic Molecular Weight | 176.047344122 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Naphthalenes |
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| Sub Class | Naphthols and derivatives |
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| Direct Parent | Naphthols and derivatives |
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| Alternative Parents | |
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| Substituents | - 1-naphthol
- Hydroquinone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: 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 | 1,4,5-Naphthalenetriol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002b-0900000000-b44abf62c3fced73e0cf | Spectrum | | Predicted GC-MS | 1,4,5-Naphthalenetriol, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00bc-6149000000-83795c55d79a7b667d80 | Spectrum | | Predicted GC-MS | 1,4,5-Naphthalenetriol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 1,4,5-Naphthalenetriol, 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 | splash10-004i-0900000000-4df897ced39fd43a156a | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0900000000-0b86df1f65fa4edf1643 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-2900000000-b857d525e402d7bbc0ba | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-d1ac96333f15f2a6f5e7 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0900000000-8d79760b38be3fce502c | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056v-3900000000-fcdd97ca94e1556df4b0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-e8f23b5d4cdbbb9787c4 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0900000000-b8c9969fb744fb6a726a | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0005-3900000000-57b1f4c5511e0dcf3647 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-00ffe2c25b8beb0eeaa0 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0900000000-af285c8324717a01d916 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052e-9800000000-32eb831c891a119c9770 | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 2340766 |
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| ChEMBL ID | CHEMBL1331245 |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 3083585 |
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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 | HMDB32883 |
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| CRC / DFC (Dictionary of Food Compounds) ID | FRC24-J:FRC24-J |
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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 | 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 | |
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