| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-17 19:20:46 UTC |
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| Updated at | 2020-12-07 19:11:46 UTC |
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| CannabisDB ID | CDB005214 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Dihydrophaseic acid |
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| Description | Dihydrophaseic acid, also known as dihydrophaseate, belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety. Dihydrophaseic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Dihydrophaseic acid is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Dihydrophaseate | Generator | | (-)-Dihydrophaseic acid | HMDB | | 5-(3,8-Dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl)-3-methyl-2,4-pentadienoic acid, 9ci | HMDB |
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| Chemical Formula | C15H22O5 |
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| Average Molecular Weight | 282.33 |
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| Monoisotopic Molecular Weight | 282.1467 |
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| IUPAC Name | (2Z,4E)-5-{3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoic acid |
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| Traditional Name | (2Z,4E)-5-{3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoic acid |
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| CAS Registry Number | 41756-77-8 |
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| SMILES | C\C(\C=C\C1(O)C2(C)COC1(C)CC(O)C2)=C\C(O)=O |
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| InChI Identifier | InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6- |
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| InChI Key | XIVFQYWMMJWUCD-IGTFLHFFSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety. |
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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 | Sesquiterpenoids |
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| Direct Parent | Abscisic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Abscisic acid
- Medium-chain fatty acid
- Branched fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Oxepane
- Methyl-branched fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Cyclic alcohol
- Tertiary alcohol
- Tetrahydrofuran
- Secondary alcohol
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Biological location: Source: |
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| Role | Industrial application: Biological role: |
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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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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Dihydrophaseic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-066r-6390000000-15205983f888cc8aae34 | Spectrum | | Predicted GC-MS | Dihydrophaseic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00o0-5302900000-06eb8ff722caa23827b4 | Spectrum |
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