| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:33:41 UTC |
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| Updated at | 2022-09-12 14:33:41 UTC |
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| NP-MRD ID | NP0329808 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl dodecanoate |
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| Description | (3S,4aR,6aR,6bR,8S,8aS,12S,12aR,12bR,14aR,14bR)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl dodecanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl dodecanoate is found in Arnica lonchophylla. Based on a literature review very few articles have been published on (3S,4aR,6aR,6bR,8S,8aS,12S,12aR,12bR,14aR,14bR)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl dodecanoate. |
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| Structure | CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H](C)C(CO)=CC[C@]4(C)[C@@H](O)C[C@@]32C)C1(C)C InChI=1S/C42H72O4/c1-9-10-11-12-13-14-15-16-17-18-36(45)46-35-23-25-39(5)32(38(35,3)4)22-26-41(7)33(39)20-19-31-37-29(2)30(28-43)21-24-40(37,6)34(44)27-42(31,41)8/h21,29,31-35,37,43-44H,9-20,22-28H2,1-8H3/t29-,31-,32+,33-,34+,35+,37-,39+,40-,41-,42-/m1/s1 |
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| Synonyms | | Value | Source |
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| (3S,4AR,6ar,6BR,8S,8as,12S,12ar,12BR,14ar,14BR)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl dodecanoic acid | Generator |
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| Chemical Formula | C42H72O4 |
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| Average Mass | 641.0340 Da |
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| Monoisotopic Mass | 640.54306 Da |
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| IUPAC Name | (3S,4aR,6aR,6bR,8S,8aS,12S,12aR,12bR,14aR,14bR)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl dodecanoate |
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| Traditional Name | (3S,4aR,6aR,6bR,8S,8aS,12S,12aR,12bR,14aR,14bR)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picen-3-yl dodecanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H](C)C(CO)=CC[C@]4(C)[C@@H](O)C[C@@]32C)C1(C)C |
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| InChI Identifier | InChI=1S/C42H72O4/c1-9-10-11-12-13-14-15-16-17-18-36(45)46-35-23-25-39(5)32(38(35,3)4)22-26-41(7)33(39)20-19-31-37-29(2)30(28-43)21-24-40(37,6)34(44)27-42(31,41)8/h21,29,31-35,37,43-44H,9-20,22-28H2,1-8H3/t29-,31-,32+,33-,34+,35+,37-,39+,40-,41-,42-/m1/s1 |
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| InChI Key | XJPCGSWCYFYIED-BIUOEKLFSA-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 | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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| Direct Parent | Triterpenoids |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- 12-hydroxysteroid
- Hydroxysteroid
- 12-alpha-hydroxysteroid
- Steroid
- Fatty acid ester
- Fatty acyl
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- 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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