| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-07-13 19:50:51 UTC |
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| Update Date | 2016-07-19 23:06:35 UTC |
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| Lmdb | LMDB00483 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | 19-Hydroxytestosterone |
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| Description | Indole-5,6-quinone 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. Indole-5,6-quinone is a strong basic compound (based on its pKa). Indole-5,6-quinone exists in all living organisms, ranging from bacteria to humans. indole-5,6-quinone can be biosynthesized from 5,6-dihydroxyindole through the action of the enzyme tyrosinase. In humans, indole-5,6-quinone is involved in the metabolic disorder called hawkinsinuria. Outside of the human body, Indole-5,6-quinone has been detected, but not quantified in, milk (cow). This could make indole-5,6-quinone a potential biomarker for the consumption of these foods. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 1H-Indole-5,6-dione | HMDB | | Indole-5,6 quinone | HMDB | | 17beta,19-Dihydroxyandrost-4-en-3-one | HMDB |
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| Chemical Formula | C19H28O3 |
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| Average Molecular Weight | 304.4238 |
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| Monoisotopic Molecular Weight | 304.203844762 |
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| IUPAC Name | (2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one |
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| Traditional Name | (2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one |
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| CAS Registry Number | 2126-37-6 |
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| SMILES | [H]C12CC[C@H](O)[C@@]1(C)CCC1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12CO |
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| InChI Identifier | InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15?,16?,17-,18-,19+/m0/s1 |
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| InChI Key | YLTCTXBDDHSLCS-HRCCTRRKSA-N |
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| Chemical Taxonomy |
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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
- Pyrrole
- Vinylogous amide
- Heteroaromatic compound
- Ketone
- Cyclic ketone
- Azacycle
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Detected and Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00g0-0190000000-6e4fc7b300ad16c455cd | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-001i-1203900000-4f90d6dd0388b3a16017 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052r-0093000000-e6de474519f1a50b8a29 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0670-0090000000-e998b159f6f17e76d6ff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0550-3590000000-c2362be82382a74f0ccb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0059000000-22c9035dbc2909953680 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zmr-0094000000-a86f4275aef3909e642b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fs-0090000000-a227eb144908c8f752ba | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0019000000-96c876787125565560bb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-0892000000-64923385891f1c2ddf28 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0900000000-9b70a6d7d0da7c6a6b3d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0019000000-28d038f60bc762557a4d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0039000000-b8ab70909d16db966311 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-0090000000-21047d70207f0666ac31 | Spectrum |
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