| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 01:51:42 UTC |
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| Update date | 2015-07-21 06:59:39 UTC |
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| Primary ID | FDB029198 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Adrenochrome o-semiquinone |
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| Description | Adrenochrome o-semiquinone belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review a significant number of articles have been published on Adrenochrome 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 | C9H10NO3 |
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| IUPAC name | (3,6-dihydroxy-1-methyl-2,3-dihydro-1H-indol-5-yl)oxidanyl |
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| InChI Identifier | InChI=1S/C9H10NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,12-13H,4H2,1H3 |
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| InChI Key | YNKQTALYBHMWCC-UHFFFAOYSA-N |
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| Isomeric SMILES | CN1CC(O)C2=C1C=C(O)C([O])=C2 |
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| Average Molecular Weight | 180.1806 |
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| Monoisotopic Molecular Weight | 180.066068191 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
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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 | Not Available |
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| Direct Parent | Indoles and derivatives |
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| Alternative Parents | |
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| Substituents | - Indole or derivatives
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Benzenoid
- 1,2-aminoalcohol
- Secondary alcohol
- Tertiary amine
- Azacycle
- Amine
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- 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 | Adrenochrome o-semiquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0zg3-5900000000-6b1e67862de7cc09ea82 | Spectrum | | Predicted GC-MS | Adrenochrome o-semiquinone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03xu-6690000000-98024984cb322ffebdee | Spectrum | | Predicted GC-MS | Adrenochrome o-semiquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Adrenochrome 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 | splash10-03di-0900000000-1ec6adce96507f4fdbbd | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0900000000-a5918be2ed0fc29e99dc | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-007t-0900000000-59212910425c701fcacc | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-e7a61b498c894247b9c2 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-e7a61b498c894247b9c2 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-023a-0900000000-f9955b9b285b9bcda712 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0900000000-2a99e149c8734fadf763 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0900000000-24abf8e9b7c6673f8997 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-3900000000-751f944c7845a25d4834 | 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 | 24820110 |
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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 | HMDB12883 |
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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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