| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-10 16:58:43 UTC |
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| Update Date | 2020-04-22 18:55:07 UTC |
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| BMDB ID | BMDB0095950 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 5'-Carboxy-alpha-chromanol |
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| Description | 5'-Carboxy-alpha-chromanol, also known as alpha-CMBHC, belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review very few articles have been published on 5'-Carboxy-alpha-chromanol. |
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| Structure | |
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| Synonyms | | Value | Source |
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| alpha-CMBHC | MeSH | | 5'-Carboxy-alpha-tocopherol | HMDB | | 5-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methylpentanoate | Generator |
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| Chemical Formula | C19H28O4 |
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| Average Molecular Weight | 320.4232 |
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| Monoisotopic Molecular Weight | 320.198759384 |
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| IUPAC Name | 5-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methylpentanoic acid |
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| Traditional Name | 5-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-2-methylpentanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC(CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C)C(O)=O |
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| InChI Identifier | InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)/t11?,19-/m1/s1 |
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| InChI Key | QWPNLVBAEZJBMI-IMFVZPHKSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzopyrans |
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| Sub Class | 1-benzopyrans |
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| Direct Parent | 1-benzopyrans |
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| Alternative Parents | |
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| Substituents | - 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
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Oxacycle
- Monocarboxylic acid or derivatives
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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 | |
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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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