| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 01:52:42 UTC |
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| Update date | 2015-07-21 06:59:40 UTC |
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| Primary ID | FDB029255 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Noradrenochrome o-semiquinone |
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| Description | Noradrenochrome o-semiquinone belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Based on a literature review very few articles have been published on Noradrenochrome o-semiquinone. |
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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 | C8H8NO3 |
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| IUPAC name | (3,6-dihydroxy-2,3-dihydro-1H-indol-5-yl)oxidanyl |
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| InChI Identifier | InChI=1S/C8H8NO3/c10-6-1-4-5(2-7(6)11)9-3-8(4)12/h1-2,8-9,11-12H,3H2 |
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| InChI Key | OHRTXTGCGQYCMB-UHFFFAOYSA-N |
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| Isomeric SMILES | [O]C1=C(O)C=C2NCC(O)C2=C1 |
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| Average Molecular Weight | 166.154 |
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| Monoisotopic Molecular Weight | 166.050418127 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Indoles and derivatives |
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| Sub Class | Indolines |
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| Direct Parent | Indolines |
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| Alternative Parents | |
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| Substituents | - Dihydroindole
- 1-hydroxy-2-unsubstituted benzenoid
- Secondary aliphatic/aromatic amine
- Aralkylamine
- Benzenoid
- 1,2-aminoalcohol
- Secondary alcohol
- Secondary amine
- Azacycle
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Source: |
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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 | Noradrenochrome o-semiquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-1900000000-8c43500ea7ad035e84c8 | Spectrum | | Predicted GC-MS | Noradrenochrome o-semiquinone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0036-6190000000-042fd065822cdad7a25f | Spectrum | | Predicted GC-MS | Noradrenochrome o-semiquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Noradrenochrome o-semiquinone, 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 | splash10-0udj-0900000000-727e63c3a12e055c4092 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0900000000-bf7a0c07bb3bdf7987c3 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-2900000000-9f914609b7cd48732518 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kb-0900000000-aa31b1ebe2b3203de7d7 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-b33e077d45ffa1d292dc | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fu-5900000000-853e6a60797daeb9630f | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-0f1669ff1a91e402f4b1 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0900000000-fde0f163864b73b52009 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0089-3900000000-b9a9d31f1075d263dc3f | 2021-09-25 | 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 | 10313383 |
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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 | HMDB13029 |
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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 | 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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