Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 13:44:39 UTC |
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Updated at | 2022-09-12 13:44:39 UTC |
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NP-MRD ID | NP0329400 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (1s,4ar,5s,8ar)-5-[(3e)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate |
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Description | Methyl athecate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl (1s,4ar,5s,8ar)-5-[(3e)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate is found in Copaifera paupera. Based on a literature review very few articles have been published on Methyl athecate. |
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Structure | COC(=O)\C=C(/C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC InChI=1S/C22H34O4/c1-15(14-19(23)25-5)8-10-17-16(2)9-11-18-21(17,3)12-7-13-22(18,4)20(24)26-6/h14,17-18H,2,7-13H2,1,3-6H3/b15-14+/t17-,18+,21+,22-/m0/s1 |
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Synonyms | Value | Source |
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Methyl athecic acid | Generator |
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Chemical Formula | C22H34O4 |
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Average Mass | 362.5100 Da |
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Monoisotopic Mass | 362.24571 Da |
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IUPAC Name | methyl (1S,4aR,5S,8aR)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate |
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Traditional Name | methyl (1S,4aR,5S,8aR)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)\C=C(/C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC |
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InChI Identifier | InChI=1S/C22H34O4/c1-15(14-19(23)25-5)8-10-17-16(2)9-11-18-21(17,3)12-7-13-22(18,4)20(24)26-6/h14,17-18H,2,7-13H2,1,3-6H3/b15-14+/t17-,18+,21+,22-/m0/s1 |
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InChI Key | GVEUOELTSSYBCA-NXQHOHPJSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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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 | - Labdane diterpenoid
- Diterpenoid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Enoate ester
- Methyl ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | 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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