| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-05-05 15:49:48 UTC |
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| Update Date | 2020-05-05 18:40:51 UTC |
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| BMDB ID | BMDB0109681 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | Dehydroabietic acid |
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| Description | Dehydroabietic acid, also known as dehydroabietate, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Dehydroabietic acid is a weakly acidic compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| Dehydroabietate | Generator |
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| Chemical Formula | C20H28O2 |
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| Average Molecular Weight | 300.4351 |
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| Monoisotopic Molecular Weight | 300.20893014 |
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| IUPAC Name | (1R,4aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid |
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| Traditional Name | (1R,4aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C12CCC3=C(C=CC(=C3)C(C)C)[C@@]1(C)CCC[C@@]2(C)C(O)=O |
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| InChI Identifier | InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17?,19-,20-/m1/s1 |
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| InChI Key | NFWKVWVWBFBAOV-IPNZSQQUSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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| Direct Parent | Diterpenoids |
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| Alternative Parents | |
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| Substituents | - Diterpenoid
- Abietane diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Tetralin
- Benzenoid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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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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