Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:18:46 UTC |
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Updated at | 2022-09-07 20:18:46 UTC |
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NP-MRD ID | NP0255727 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3r,4s,5r,6s,7s,9r,10s,11s,12s,13s,14s,15r,23s,25r)-3-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate |
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Description | (1R,3R,4S,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,23S,25R)-3-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]Heptacosan-12-yl benzoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1r,3r,4s,5r,6s,7s,9r,10s,11s,12s,13s,14s,15r,23s,25r)-3-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate is found in Pimelea linifolia. Based on a literature review very few articles have been published on (1R,3R,4S,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,23S,25R)-3-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]Heptacosan-12-yl benzoate. |
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Structure | C[C@@H]1[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)[C@H]3[C@H]1[C@H](C)CCCCCCC[C@@]14O[C@@H]5[C@H]([C@@H]6O[C@]6(CO)[C@H]2O)[C@@]3(C[C@@H](OC(C)=O)[C@@]5(O1)C(C)=C)O4 InChI=1S/C38H50O11/c1-20(2)38-25(44-23(5)40)18-34-27-30-35(19-39,46-30)33(42)37(43)28(34)26(22(4)29(37)45-32(41)24-15-11-9-12-16-24)21(3)14-10-7-6-8-13-17-36(48-34,49-38)47-31(27)38/h9,11-12,15-16,21-22,25-31,33,39,42-43H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22+,25-,26+,27+,28+,29+,30+,31-,33-,34-,35+,36+,37-,38+/m1/s1 |
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Synonyms | Value | Source |
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(1R,3R,4S,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,23S,25R)-3-(Acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1,.1,.0,.0,.0,]heptacosan-12-yl benzoic acid | Generator |
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Chemical Formula | C38H50O11 |
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Average Mass | 682.8070 Da |
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Monoisotopic Mass | 682.33531 Da |
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IUPAC Name | (1R,3R,4S,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,23S,25R)-3-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1^{4,23}.1^{5,23}.0^{1,6}.0^{7,9}.0^{11,25}]heptacosan-12-yl benzoate |
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Traditional Name | (1R,3R,4S,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,23S,25R)-3-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1^{4,23}.1^{5,23}.0^{1,6}.0^{7,9}.0^{11,25}]heptacosan-12-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)[C@H]3[C@H]1[C@H](C)CCCCCCC[C@@]14O[C@@H]5[C@H]([C@@H]6O[C@]6(CO)[C@H]2O)[C@@]3(C[C@@H](OC(C)=O)[C@@]5(O1)C(C)=C)O4 |
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InChI Identifier | InChI=1S/C38H50O11/c1-20(2)38-25(44-23(5)40)18-34-27-30-35(19-39,46-30)33(42)37(43)28(34)26(22(4)29(37)45-32(41)24-15-11-9-12-16-24)21(3)14-10-7-6-8-13-17-36(48-34,49-38)47-31(27)38/h9,11-12,15-16,21-22,25-31,33,39,42-43H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22+,25-,26+,27+,28+,29+,30+,31-,33-,34-,35+,36+,37-,38+/m1/s1 |
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InChI Key | HSGSKBLDWJUNKU-YMCXTYKYSA-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 sesquiterpenoids. These are terpenes with three 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- 1,3-dioxepane
- Ortho ester
- Carboxylic acid orthoester
- Dioxepane
- Benzenoid
- Monocyclic benzene moiety
- Meta-dioxane
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Meta-dioxolane
- Cyclic alcohol
- Secondary alcohol
- Orthocarboxylic acid derivative
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Ether
- Oxirane
- Dialkyl ether
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- Primary alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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