Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 23:40:38 UTC |
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Updated at | 2022-09-06 23:40:38 UTC |
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NP-MRD ID | NP0239976 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-[5-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpentanoic acid |
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Description | 5-[5-({[3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpentanoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 5-[5-({[3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpentanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CCC1C(=C)CCC2C(C)(COC(=O)C=CC3=CC=C(O)C(O)=C3)CCCC12C)CC(O)=O InChI=1S/C29H40O6/c1-19(16-26(32)33)6-10-22-20(2)7-12-25-28(3,14-5-15-29(22,25)4)18-35-27(34)13-9-21-8-11-23(30)24(31)17-21/h8-9,11,13,17,19,22,25,30-31H,2,5-7,10,12,14-16,18H2,1,3-4H3,(H,32,33) |
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Synonyms | Value | Source |
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5-[5-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpentanoate | Generator |
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Chemical Formula | C29H40O6 |
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Average Mass | 484.6330 Da |
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Monoisotopic Mass | 484.28249 Da |
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IUPAC Name | 5-[5-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpentanoic acid |
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Traditional Name | 5-[5-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC1C(=C)CCC2C(C)(COC(=O)C=CC3=CC=C(O)C(O)=C3)CCCC12C)CC(O)=O |
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InChI Identifier | InChI=1S/C29H40O6/c1-19(16-26(32)33)6-10-22-20(2)7-12-25-28(3,14-5-15-29(22,25)4)18-35-27(34)13-9-21-8-11-23(30)24(31)17-21/h8-9,11,13,17,19,22,25,30-31H,2,5-7,10,12,14-16,18H2,1,3-4H3,(H,32,33) |
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InChI Key | OGSUKCAEIRKSMH-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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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
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Carbocyclic fatty acid
- Catechol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Hydroxy fatty acid
- Phenol
- Fatty acyl
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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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