Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 07:06:11 UTC |
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Update Date | 2021-09-24 07:06:11 UTC |
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HMDB ID | HMDB0304091 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 22-hydroxydocosanoate |
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Description | 22-hydroxydocosanoate, also known as phellonate or omega-hydroxy behenic acid, is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. 22-hydroxydocosanoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 22-hydroxydocosanoate can be found in a number of food items such as sesbania flower, chinese cabbage, jute, and sapodilla, which makes 22-hydroxydocosanoate a potential biomarker for the consumption of these food products. |
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Structure | OCCCCCCCCCCCCCCCCCCCCCC([O-])=O InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25)/p-1 |
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Synonyms | Value | Source |
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22-Hydroxybehenate | ChEBI | 22-OH-C22:0(1-) | ChEBI | Omega-hydroxybehenate | ChEBI | Omega-hydroxydocosanoate | ChEBI | Omega-OH-docosanoate | ChEBI | Phellonate | ChEBI | 22-Hydroxybehenic acid | Generator | Omega-hydroxybehenic acid | Generator | Omega-hydroxydocosanoic acid | Generator | Omega-OH-docosanoic acid | Generator | Phellonic acid | Generator | 22-Hydroxydocosanoic acid | Generator | Omega-hydroxy-docosanoate | ChEBI | Omega-hydroxy-docosanoic acid | Generator |
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Chemical Formula | C22H43O3 |
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Average Molecular Weight | 355.584 |
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Monoisotopic Molecular Weight | 355.321768825 |
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IUPAC Name | 22-hydroxydocosanoate |
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Traditional Name | 22-hydroxydocosanoate |
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CAS Registry Number | Not Available |
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SMILES | OCCCCCCCCCCCCCCCCCCCCCC([O-])=O |
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InChI Identifier | InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25)/p-1 |
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InChI Key | IBPVZXPSTLXWCG-UHFFFAOYSA-M |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 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 acids and conjugates |
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Direct Parent | Very long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Very long-chain fatty acid
- Hydroxy fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic anion
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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