Record Information |
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Version | 2.0 |
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Created at | 2024-09-11 09:56:54 UTC |
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Updated at | 2024-09-11 09:56:54 UTC |
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NP-MRD ID | NP0337234 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol |
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Description | (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3 (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol has been detected, but not quantified in, nuts. This could make (Z,Z)-2-methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol a potential biomarker for the consumption of these foods. |
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Structure | CC1=C(O)C=C(CCCCCCC\C=C/C\C=C\CC=C)C=C1O InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h3,5-6,8-9,17-18,23-24H,1,4,7,10-16H2,2H3/b6-5+,9-8- |
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Synonyms | Not Available |
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Chemical Formula | C22H32O2 |
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Average Mass | 328.4883 Da |
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Monoisotopic Mass | 328.24023 Da |
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IUPAC Name | 2-methyl-5-[(8Z,11E)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol |
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Traditional Name | 2-methyl-5-[(8Z,11E)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(O)C=C(CCCCCCC\C=C/C\C=C\CC=C)C=C1O |
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InChI Identifier | InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h3,5-6,8-9,17-18,23-24H,1,4,7,10-16H2,2H3/b6-5+,9-8- |
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InChI Key | UKMBKJYRCZVQFL-NKEWZBFXSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Benzenediols |
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Direct Parent | Resorcinols |
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Alternative Parents | |
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Substituents | - Resorcinol
- O-cresol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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