| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-10 16:58:51 UTC |
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| Update Date | 2020-04-22 18:55:10 UTC |
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| BMDB ID | BMDB0095958 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 9'-Carboxy-alpha-tocotrienol |
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| Description | 9'-Carboxy-alpha-tocotrienol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on 9'-Carboxy-alpha-tocotrienol. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 9'-Carboxy-a-tocotrienol | Generator | | 9'-Carboxy-α-tocotrienol | Generator | | alpha-CDMOenHC | HMDB | | (2E,6E)-9-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienoate | Generator |
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| Chemical Formula | C24H34O4 |
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| Average Molecular Weight | 386.5244 |
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| Monoisotopic Molecular Weight | 386.245709576 |
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| IUPAC Name | (2E,6E)-9-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienoic acid |
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| Traditional Name | (2E,6E)-9-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C\C(CC\C=C(/C)C(O)=O)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C |
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| InChI Identifier | InChI=1S/C24H34O4/c1-15(9-7-11-16(2)23(26)27)10-8-13-24(6)14-12-20-19(5)21(25)17(3)18(4)22(20)28-24/h10-11,25H,7-9,12-14H2,1-6H3,(H,26,27)/b15-10+,16-11+/t24-/m1/s1 |
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| InChI Key | MEZYOZBFEXYIKB-ASKDMKCJSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Bicyclic monoterpenoids |
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| Alternative Parents | |
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| Substituents | - Aromatic monoterpenoid
- Chromane
- Benzopyran
- Bicyclic monoterpenoid
- 1-benzopyran
- Medium-chain fatty acid
- Alkyl aryl ether
- Branched fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Methyl-branched fatty acid
- Fatty acyl
- Fatty acid
- Benzenoid
- Unsaturated fatty acid
- Organoheterocyclic compound
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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 | 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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| Spectra |
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| Spectra | |
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