Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 09:04:31 UTC |
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Updated at | 2022-09-10 09:04:31 UTC |
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NP-MRD ID | NP0298111 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate |
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Description | Ligustrin A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate is found in Ligustrum ovalifolium. It was first documented in 2022 (PMID: 36109246). Based on a literature review a significant number of articles have been published on Ligustrin A (PMID: 36087713) (PMID: 36083970) (PMID: 36091400) (PMID: 36088383). |
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Structure | CCCCCCCCCCCCCCCC(=O)O[C@H]1CO[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@H]2C2=CC[C@H]4[C@@]5(C)CC[C@@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCC InChI=1S/C83H146O10/c1-11-14-17-20-23-26-29-32-35-38-41-44-47-50-71(84)90-67-64-89-76(74(87)75(67)92-73(86)52-49-46-43-40-37-34-31-28-25-22-19-16-13-3)93-77(88)83-61-59-78(4,5)63-66(83)65-53-54-69-80(8)57-56-70(79(6,7)68(80)55-58-82(69,10)81(65,9)60-62-83)91-72(85)51-48-45-42-39-36-33-30-27-24-21-18-15-12-2/h53,66-70,74-76,87H,11-52,54-64H2,1-10H3/t66-,67+,68?,69+,70-,74-,75+,76+,80+,81-,82-,83+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C83H146O10 |
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Average Mass | 1304.0710 Da |
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Monoisotopic Mass | 1303.09160 Da |
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IUPAC Name | (2S,3R,4R,5S)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4aS,6aS,6bR,10R,12aR,12bS,14bR)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate |
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Traditional Name | (2S,3R,4R,5S)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4aS,6aS,6bR,10R,12aR,12bS,14bR)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCC(=O)O[C@H]1CO[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@H]2C2=CC[C@H]4[C@@]5(C)CC[C@@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C83H146O10/c1-11-14-17-20-23-26-29-32-35-38-41-44-47-50-71(84)90-67-64-89-76(74(87)75(67)92-73(86)52-49-46-43-40-37-34-31-28-25-22-19-16-13-3)93-77(88)83-61-59-78(4,5)63-66(83)65-53-54-69-80(8)57-56-70(79(6,7)68(80)55-58-82(69,10)81(65,9)60-62-83)91-72(85)51-48-45-42-39-36-33-30-27-24-21-18-15-12-2/h53,66-70,74-76,87H,11-52,54-64H2,1-10H3/t66-,67+,68?,69+,70-,74-,75+,76+,80+,81-,82-,83+/m1/s1 |
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InChI Key | VXOAPJVJWUAJCE-WECDMNCBSA-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
- Tetracarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Oxane
- Monosaccharide
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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