| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-10 16:58:44 UTC |
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| Update Date | 2020-04-22 18:55:07 UTC |
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| BMDB ID | BMDB0095951 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 5'-Carboxy-gamma-chromanol |
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| Description | 5'-Carboxy-gamma-chromanol, also known as Γ-CMBHC or gamma-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-gamma-chromanol. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (2S)-5-[(2R)-6-Hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methylpentanoate | HMDB | | Γ-CMBHC | HMDB | | gamma-CMBHC | HMDB | | γ-Carboxymethylbutyl hydroxychroman | HMDB | | γ-Carboxymethylbutylhydroxychroman | HMDB | | gamma-Carboxymethylbutyl hydroxychroman | HMDB | | gamma-Carboxymethylbutylhydroxychroman | HMDB |
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| Chemical Formula | C18H26O4 |
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| Average Molecular Weight | 306.402 |
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| Monoisotopic Molecular Weight | 306.183109317 |
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| IUPAC Name | (2S)-5-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methylpentanoic acid |
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| Traditional Name | (2S)-5-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-2-methylpentanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H](CCC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1)C(O)=O |
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| InChI Identifier | InChI=1S/C18H26O4/c1-11(17(20)21)6-5-8-18(4)9-7-14-10-15(19)12(2)13(3)16(14)22-18/h10-11,19H,5-9H2,1-4H3,(H,20,21)/t11-,18+/m0/s1 |
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| InChI Key | CNGKBUHOCIWLHJ-BBATYDOGSA-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
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Branched fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Methyl-branched fatty acid
- Fatty acyl
- Fatty acid
- Benzenoid
- Monocarboxylic acid or derivatives
- Oxacycle
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- 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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