| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-10 16:58:52 UTC |
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| Update Date | 2020-04-22 18:55:10 UTC |
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| BMDB ID | BMDB0095959 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 9'-Carboxy-gamma-chromanol |
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| Description | 9'-Carboxy-gamma-chromanol, also known as γ-cdmohc or gamma-cdmohc, 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 9'-Carboxy-gamma-chromanol. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (2S,6R)-9-[(2R)-6-Hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnonanoate | HMDB | | Γ-cdmohc | HMDB | | gamma-CDMOHC | HMDB | | γ-Carboxydimethyloctyl hydroxychroman | HMDB | | γ-Carboxydimethyloctylhydroxychroman | HMDB | | gamma-Carboxydimethyloctyl hydroxychroman | HMDB | | gamma-Carboxydimethyloctylhydroxychroman | HMDB |
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| Chemical Formula | C23H36O4 |
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| Average Molecular Weight | 376.537 |
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| Monoisotopic Molecular Weight | 376.261359639 |
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| IUPAC Name | (2S,6R)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid |
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| Traditional Name | (2S,6R)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H](CCC[C@H](C)C(O)=O)CCC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1 |
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| InChI Identifier | InChI=1S/C23H36O4/c1-15(8-6-10-16(2)22(25)26)9-7-12-23(5)13-11-19-14-20(24)17(3)18(4)21(19)27-23/h14-16,24H,6-13H2,1-5H3,(H,25,26)/t15-,16+,23-/m1/s1 |
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| InChI Key | ODQOKHVJIYTOQE-VBURHUQHSA-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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