Record Information |
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Version | 2.0 |
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Created at | 2022-03-17 21:10:33 UTC |
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Updated at | 2022-03-17 21:10:33 UTC |
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NP-MRD ID | NP0049317 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Hericenone C |
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Description | Hericenone C belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Hericenone C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Hericenone C has been detected, but not quantified in, mushrooms. Hericenone C is found in Hericium erinaceus. This could make hericenone C a potential biomarker for the consumption of these foods. |
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Structure | CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)41-26-29-24-33(40-5)31(35(39)32(29)25-36)21-20-28(4)23-30(37)22-27(2)3/h20,22,24-25,39H,6-19,21,23,26H2,1-5H3/b28-20+ |
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Synonyms | Value | Source |
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[4-(3,7-Dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoic acid | Generator | Hericenone C | MeSH |
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Chemical Formula | C35H54O6 |
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Average Mass | 570.7997 Da |
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Monoisotopic Mass | 570.39204 Da |
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IUPAC Name | {4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl hexadecanoate |
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Traditional Name | {4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl hexadecanoate |
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CAS Registry Number | 137592-03-1 |
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SMILES | CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O |
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InChI Identifier | InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)41-26-29-24-33(40-5)31(35(39)32(29)25-36)21-20-28(4)23-30(37)22-27(2)3/h20,22,24-25,39H,6-19,21,23,26H2,1-5H3/b28-20+ |
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InChI Key | OGYBKWUOLWCQDS-VFCFBJKWSA-N |
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Experimental Spectra |
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| Not Available |
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Predicted Spectra |
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| Not Available |
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Chemical Shift Submissions |
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| Not Available |
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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...
| Hericium erinaceus | LOTUS Database | | 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 aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Aromatic monoterpenoids |
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Alternative Parents | |
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Substituents | - Aromatic monoterpenoid
- Benzyloxycarbonyl
- Methoxyphenol
- Monocyclic monoterpenoid
- Hydroxybenzaldehyde
- Anisole
- Phenoxy compound
- Benzaldehyde
- Benzoyl
- Phenol ether
- Methoxybenzene
- Aryl-aldehyde
- Phenol
- Alkyl aryl ether
- Fatty acid ester
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Acryloyl-group
- Enone
- Ketone
- Carboxylic acid ester
- Ether
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Aldehyde
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Carbonyl group
- 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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