| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-09 06:12:29 UTC |
|---|
| Updated at | 2022-09-09 06:12:29 UTC |
|---|
| NP-MRD ID | NP0280419 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (1r,3s,4s,5r,7s,8r,9r,10e,12s,13s,14s)-4,13-bis(acetyloxy)-8-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl (2e)-2-methylbut-2-enoate |
|---|
| Description | (1R,3S,4S,5R,7S,8R,9R,12S,13S,14S)-4,13-bis(acetyloxy)-8-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]Hexadec-10-en-9-yl (2E)-2-methylbut-2-enoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1r,3s,4s,5r,7s,8r,9r,10e,12s,13s,14s)-4,13-bis(acetyloxy)-8-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl (2e)-2-methylbut-2-enoate is found in Euphorbia trigona. Based on a literature review very few articles have been published on (1R,3S,4S,5R,7S,8R,9R,12S,13S,14S)-4,13-bis(acetyloxy)-8-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]Hexadec-10-en-9-yl (2E)-2-methylbut-2-enoate. |
|---|
| Structure | C\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H]([C@H](OC(C)=O)[C@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@@]3(O4)\C=C1/C)C2(C)C InChI=1S/C29H40O9/c1-10-13(2)26(34)37-22-14(3)11-29-25(36-18(7)31)15(4)12-28(29,38-29)24(33)16(5)23(35-17(6)30)20-19(21(22)32)27(20,8)9/h10-11,15-16,19-23,25,32H,12H2,1-9H3/b13-10+,14-11+/t15-,16-,19+,20-,21+,22+,23+,25-,28-,29-/m0/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| (1R,3S,4S,5R,7S,8R,9R,12S,13S,14S)-4,13-Bis(acetyloxy)-8-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0,.0,]hexadec-10-en-9-yl (2E)-2-methylbut-2-enoic acid | Generator |
|
|---|
| Chemical Formula | C29H40O9 |
|---|
| Average Mass | 532.6300 Da |
|---|
| Monoisotopic Mass | 532.26723 Da |
|---|
| IUPAC Name | Not Available |
|---|
| Traditional Name | Not Available |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | C\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H]([C@H](OC(C)=O)[C@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@@]3(O4)\C=C1/C)C2(C)C |
|---|
| InChI Identifier | InChI=1S/C29H40O9/c1-10-13(2)26(34)37-22-14(3)11-29-25(36-18(7)31)15(4)12-28(29,38-29)24(33)16(5)23(35-17(6)30)20-19(21(22)32)27(20,8)9/h10-11,15-16,19-23,25,32H,12H2,1-9H3/b13-10+,14-11+/t15-,16-,19+,20-,21+,22+,23+,25-,28-,29-/m0/s1 |
|---|
| InChI Key | JCDHPWIMRDHSED-AUVLISKVSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Diterpenoids |
|---|
| Direct Parent | Diterpenoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Ingol
- Diterpenoid
- Lathyrane diterpenoid
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|