| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:32:41 UTC |
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| Update Date | 2020-04-22 15:04:08 UTC |
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| BMDB ID | BMDB0000553 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3L,7D,11D-Phytanic acid |
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| Description | 3L,7D,11D-Phytanic acid, also known as 3l,7D,11D-phytanate, belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review very few articles have been published on 3L,7D,11D-Phytanic acid. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 3l,7D,11D-Phytanate | Generator | | 3,7,11,15-Tetramethyl-[3S-(3R*,7S*,11S*)]-hexadecanoate | HMDB | | 3,7,11,15-Tetramethyl-[3S-(3R*,7S*,11S*)]-hexadecanoic acid | HMDB | | (3S,7R,11R)-3,7,11,15-Tetramethylhexadecanoate | HMDB |
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| Chemical Formula | C20H40O2 |
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| Average Molecular Weight | 312.5304 |
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| Monoisotopic Molecular Weight | 312.302830524 |
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| IUPAC Name | (3S,7R,11R)-3,7,11,15-tetramethylhexadecanoic acid |
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| Traditional Name | 3L,7D,11D-phytanate |
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| CAS Registry Number | 31653-05-1 |
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| SMILES | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(O)=O |
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| InChI Identifier | InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19+/m1/s1 |
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| InChI Key | RLCKHJSFHOZMDR-QRVBRYPASA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. |
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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 | Diterpenoids |
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| Direct Parent | Acyclic diterpenoids |
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| Alternative Parents | |
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| Substituents | - Acyclic diterpenoid
- Long-chain fatty acid
- Methyl-branched fatty acid
- Branched fatty acid
- Fatty acyl
- Fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
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| Physical Properties |
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| State | Solid |
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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 | |
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| Synthesis Reference | Burns, Christopher J.; Field, Leslie D.; Hashimoto, Kikuko; Petteys, Brian J.; Ridley, Damon D.; Rose, Michael. Synthesis of stereoisomerically pure monoether lipids. Australian Journal of Chemistry (1999), 52(5), 387-394. |
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