| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 19:08:58 UTC |
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| Updated at | 2022-09-06 19:08:58 UTC |
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| NP-MRD ID | NP0236288 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3r,4ar,6ar,6br,8ar,12s,12as,12br,14ar,14br)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-ol |
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| Description | (3R,4aR,6aR,6bR,8aR,12S,12aS,12bR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3r,4ar,6ar,6br,8ar,12s,12as,12br,14ar,14br)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-ol is found in Melaleuca leucadendra. Based on a literature review very few articles have been published on (3R,4aR,6aR,6bR,8aR,12S,12aS,12bR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol. |
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| Structure | C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC=C1C InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h10,20-25,31-32H,8-9,11-18H2,1-7H3/t20-,21-,22+,23-,24-,25+,27+,28-,29-,30-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H50O2 |
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| Average Mass | 442.7280 Da |
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| Monoisotopic Mass | 442.38108 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC=C1C |
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| InChI Identifier | InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h10,20-25,31-32H,8-9,11-18H2,1-7H3/t20-,21-,22+,23-,24-,25+,27+,28-,29-,30-/m1/s1 |
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| InChI Key | IQXRRXBHWRHUSP-OPETUHOXSA-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 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
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- 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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