Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 06:41:56 UTC |
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Updated at | 2022-09-04 06:41:56 UTC |
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NP-MRD ID | NP0190086 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid |
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Description | 10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-Docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid is found in Anemone chinensis, Clematis tibetana, Hedera colchica, Hedera helix and Hedera hibernica. It was first documented in 2022 (PMID: 36068077). Based on a literature review a significant number of articles have been published on 10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid (PMID: 36068076) (PMID: 36068075) (PMID: 36068074) (PMID: 36068073). |
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Structure | CC(O)CC(O)CC(O)CC(O)CC(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)CC(O)COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(O)=O)C1(C)CO InChI=1S/C59H106O26/c1-26(61)18-27(62)19-28(63)20-29(64)21-33(66)38(68)40(70)42(72)44(74)46(76)48(78)50(80)52(82)51(81)49(79)47(77)45(75)43(73)41(71)39(69)34(67)22-30(65)24-85-37-11-12-55(4)35(56(37,5)25-60)10-13-58(7)36(55)9-8-31-32-23-54(2,3)14-16-59(32,53(83)84)17-15-57(31,58)6/h8,26-30,32-52,60-82H,9-25H2,1-7H3,(H,83,84) |
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Synonyms | Value | Source |
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10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-Docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | Generator |
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Chemical Formula | C59H106O26 |
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Average Mass | 1231.4710 Da |
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Monoisotopic Mass | 1230.69723 Da |
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IUPAC Name | 10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
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Traditional Name | 10-[(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosyl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(O)CC(O)CC(O)CC(O)CC(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)CC(O)COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(O)=O)C1(C)CO |
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InChI Identifier | InChI=1S/C59H106O26/c1-26(61)18-27(62)19-28(63)20-29(64)21-33(66)38(68)40(70)42(72)44(74)46(76)48(78)50(80)52(82)51(81)49(79)47(77)45(75)43(73)41(71)39(69)34(67)22-30(65)24-85-37-11-12-55(4)35(56(37,5)25-60)10-13-58(7)36(55)9-8-31-32-23-54(2,3)14-16-59(32,53(83)84)17-15-57(31,58)6/h8,26-30,32-52,60-82H,9-25H2,1-7H3,(H,83,84) |
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InChI Key | PGHRFWJRZHZTQN-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 | |
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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
- Steroid
- Fatty alcohol
- Monosaccharide
- Fatty acyl
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Polyol
- Organic oxygen compound
- Alcohol
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Primary alcohol
- Hydrocarbon derivative
- 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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