Record Information |
---|
Version | 2.0 |
---|
Created at | 2023-11-02 12:13:16 UTC |
---|
Updated at | 2024-09-03 04:17:56 UTC |
---|
NP-MRD ID | NP0332099 |
---|
Natural Product DOI | https://doi.org/10.57994/1227 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | maydistacin G |
---|
Description | Maydistacin G belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on maydistacin G. |
---|
Structure | [H][C@]12C\C=C(C)\[C@H](CC\C(C)=C\CC\C(C)=C\C[C@]1(C)C(=O)C(O)=C2[C@H](C)CO)OC(C)=O InChI=1S/C27H40O5/c1-17-8-7-9-18(2)14-15-27(6)22(24(20(4)16-28)25(30)26(27)31)12-11-19(3)23(13-10-17)32-21(5)29/h8,11,14,20,22-23,28,30H,7,9-10,12-13,15-16H2,1-6H3/b17-8+,18-14+,19-11+/t20-,22-,23+,27+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C27H40O5 |
---|
Average Mass | 444.6120 Da |
---|
Monoisotopic Mass | 444.28757 Da |
---|
IUPAC Name | (3aR,7S,16aS)-2-hydroxy-3-[(2S)-1-hydroxypropan-2-yl]-6,10,14,16a-tetramethyl-1-oxo-1H,3aH,4H,7H,8H,9H,12H,13H,16H,16aH-cyclopenta[15]annulen-7-yl acetate |
---|
Traditional Name | (3aR,7S,16aS)-2-hydroxy-3-[(2S)-1-hydroxypropan-2-yl]-6,10,14,16a-tetramethyl-1-oxo-3aH,4H,7H,8H,9H,12H,13H,16H-cyclopenta[15]annulen-7-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@]12C\C=C(C)\[C@H](CC\C(C)=C\CC\C(C)=C\C[C@]1(C)C(=O)C(O)=C2[C@H](C)CO)OC(C)=O |
---|
InChI Identifier | InChI=1S/C27H40O5/c1-17-8-7-9-18(2)14-15-27(6)22(24(20(4)16-28)25(30)26(27)31)12-11-19(3)23(13-10-17)32-21(5)29/h8,11,14,20,22-23,28,30H,7,9-10,12-13,15-16H2,1-6H3/b17-8+,18-14+,19-11+/t20-,22-,23+,27+/m1/s1 |
---|
InChI Key | OXOQTIJLCKZUNK-UEWDWXLZSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum |
| Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
| Chemical Shift Submissions |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 1H NMR Spectrum (1D, 400, CD3OD, simulated) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum |
| Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
maydis | | |
|
---|
Chemical Taxonomy |
---|
Description | This compound belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesterterpenoids |
---|
Direct Parent | Sesterterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Sesterterpenoid
- Long chain fatty alcohol
- Fatty alcohol ester
- Fatty alcohol
- Fatty acyl
- Alpha-branched alpha,beta-unsaturated-ketone
- Alpha,beta-unsaturated ketone
- Enone
- Alpha-hydroxy ketone
- Acryloyl-group
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic 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 | |
---|