Record Information |
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Version | 1.0 |
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Created at | 2022-03-17 21:09:40 UTC |
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Updated at | 2022-03-17 21:09:40 UTC |
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NP-MRD ID | NP0049263 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol |
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Description | (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol has been detected, but not quantified in, mushrooms. It was first documented in 2000 (PMID: 11413487). This could make (2S,3S,4S)-5,7,9,11-tridecatetrayne-1,2,3,4-tetrol a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567). |
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Structure | CC#CC#CC#CC#CC(O)C(O)C(O)CO InChI=1S/C13H12O4/c1-2-3-4-5-6-7-8-9-11(15)13(17)12(16)10-14/h11-17H,10H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C13H12O4 |
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Average Mass | 232.2320 Da |
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Monoisotopic Mass | 232.07356 Da |
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IUPAC Name | trideca-5,7,9,11-tetrayne-1,2,3,4-tetrol |
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Traditional Name | trideca-5,7,9,11-tetrayne-1,2,3,4-tetrol |
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CAS Registry Number | Not Available |
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SMILES | CC#CC#CC#CC#CC(O)C(O)C(O)CO |
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InChI Identifier | InChI=1S/C13H12O4/c1-2-3-4-5-6-7-8-9-11(15)13(17)12(16)10-14/h11-17H,10H2,1H3 |
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InChI Key | CBKQFMQQQCEGGI-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Agaricus bisporus | FooDB | - Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
| Pleurotus ostreatus | FooDB | - Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Long-chain fatty alcohols |
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Alternative Parents | |
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Substituents | - Long chain fatty alcohol
- Secondary alcohol
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | 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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