Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 06:14:08 UTC |
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Updated at | 2022-09-12 06:14:08 UTC |
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NP-MRD ID | NP0325462 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one |
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Description | Withawrightolide belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. (1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one is found in Datura wrightii. It was first documented in 2013 (PMID: 23252848). Based on a literature review very few articles have been published on Withawrightolide. |
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Structure | C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]45C[C@H]4CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@H]1CO[C@]2(C)C[C@H]1OC(=O)C2=C InChI=1S/C28H38O5/c1-14-24(31)33-21-12-26(14,3)32-13-17(21)19-6-5-18-16-10-23(30)28-11-15(28)9-22(29)27(28,4)20(16)7-8-25(18,19)2/h15-21,23,30H,1,5-13H2,2-4H3/t15-,16+,17+,18+,19-,20+,21-,23-,25+,26-,27+,28-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H38O5 |
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Average Mass | 454.6070 Da |
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Monoisotopic Mass | 454.27192 Da |
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IUPAC Name | (1R,5R,8R)-8-[(1S,2R,5S,7S,8R,10S,11S,14R,15S)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0^{2,7}.0^{5,7}.0^{11,15}]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one |
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Traditional Name | (1R,5R,8R)-8-[(1S,2R,5S,7S,8R,10S,11S,14R,15S)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0^{2,7}.0^{5,7}.0^{11,15}]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]45C[C@H]4CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@H]1CO[C@]2(C)C[C@H]1OC(=O)C2=C |
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InChI Identifier | InChI=1S/C28H38O5/c1-14-24(31)33-21-12-26(14,3)32-13-17(21)19-6-5-18-16-10-23(30)28-11-15(28)9-22(29)27(28,4)20(16)7-8-25(18,19)2/h15-21,23,30H,1,5-13H2,2-4H3/t15-,16+,17+,18+,19-,20+,21-,23-,25+,26-,27+,28-/m1/s1 |
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InChI Key | RWZUJIPMFKTTKN-LWNWQIFTSA-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 steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroid lactones |
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Direct Parent | Steroid lactones |
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Alternative Parents | |
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Substituents | - Steroid lactone
- Androstane-skeleton
- Delta valerolactone
- Delta_valerolactone
- Oxane
- Cyclic alcohol
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Lactone
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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