Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 18:11:25 UTC |
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Updated at | 2022-04-28 18:11:25 UTC |
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NP-MRD ID | NP0072911 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Geumonoid |
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Description | (1R,4aS,8aS)-6-{[(1R,2S,4aR,6R,7R,8aR)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyl-decahydronaphthalen-2-yl]methyl}-1,4a-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. (+)-Geumonoid is found in Geum japonicum . Based on a literature review very few articles have been published on (1R,4aS,8aS)-6-{[(1R,2S,4aR,6R,7R,8aR)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyl-decahydronaphthalen-2-yl]methyl}-1,4a-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid. |
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Structure | C[C@@H]1[C@@]2(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]2CC[C@@]1(CC1=C[C@]2(C)CCC[C@](C)([C@H]2C=C1)C(O)=O)C(C)=O InChI=1S/C30H46O5/c1-18-29(7)17-21(32)24(33)26(3,4)22(29)11-14-30(18,19(2)31)16-20-9-10-23-27(5,15-20)12-8-13-28(23,6)25(34)35/h9-10,15,18,21-24,32-33H,8,11-14,16-17H2,1-7H3,(H,34,35)/t18-,21-,22+,23+,24+,27+,28-,29-,30+/m1/s1 |
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Synonyms | Value | Source |
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(1R,4AS,8as)-6-{[(1R,2S,4ar,6R,7R,8ar)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyl-decahydronaphthalen-2-yl]methyl}-1,4a-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylate | Generator |
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Chemical Formula | C30H46O5 |
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Average Mass | 486.6930 Da |
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Monoisotopic Mass | 486.33452 Da |
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IUPAC Name | (1R,4aS,8aS)-6-{[(1R,2S,4aR,6R,7R,8aR)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyl-decahydronaphthalen-2-yl]methyl}-1,4a-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid |
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Traditional Name | (1R,4aS,8aS)-6-{[(1R,2S,4aR,6R,7R,8aR)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-2-yl]methyl}-1,4a-dimethyl-2,3,4,8a-tetrahydronaphthalene-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1[C@@]2(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]2CC[C@@]1(CC1=C[C@]2(C)CCC[C@](C)([C@H]2C=C1)C(O)=O)C(C)=O |
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InChI Identifier | InChI=1S/C30H46O5/c1-18-29(7)17-21(32)24(33)26(3,4)22(29)11-14-30(18,19(2)31)16-20-9-10-23-27(5,15-20)12-8-13-28(23,6)25(34)35/h9-10,15,18,21-24,32-33H,8,11-14,16-17H2,1-7H3,(H,34,35)/t18-,21-,22+,23+,24+,27+,28-,29-,30+/m1/s1 |
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InChI Key | JYKBQWDGVKFSAL-MPFRJPIISA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive 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 | Sesterterpenoids |
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Direct Parent | Sesterterpenoids |
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Alternative Parents | |
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Substituents | - Sesterterpenoid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- 1,2-diol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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