Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-12-08 18:49:27 UTC |
---|
Updated at | 2024-09-03 04:14:52 UTC |
---|
NP-MRD ID | NP0331201 |
---|
Natural Product DOI | https://doi.org/10.57994/0071 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | colletotrichumolide |
---|
Description | colletotrichumolide was first documented in 2022 (PMID: 36521009). |
---|
Structure | C[C@H]1C\C=C\CC\C=C\CCCC\C=C\CC\C=C\CCCCC(CC(=O)O1)OP([O-])(=O)OCC[N+](C)(C)C InChI=1S/C31H54NO6P/c1-29-24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-30(28-31(33)37-29)38-39(34,35)36-27-26-32(2,3)4/h7,9,12,14-15,17,20,22,29-30H,5-6,8,10-11,13,16,18-19,21,23-28H2,1-4H3/b9-7+,14-12+,17-15+,22-20+/t29-,30?/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C31H54NO6P |
---|
Average Mass | 567.7480 Da |
---|
Monoisotopic Mass | 567.36888 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@H]1C\C=C\CC\C=C\CCCC\C=C\CC\C=C\CCCCC(CC(=O)O1)OP([O-])(=O)OCC[N+](C)(C)C |
---|
InChI Identifier | InChI=1S/C31H54NO6P/c1-29-24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-30(28-31(33)37-29)38-39(34,35)36-27-26-32(2,3)4/h7,9,12,14-15,17,20,22,29-30H,5-6,8,10-11,13,16,18-19,21,23-28H2,1-4H3/b9-7+,14-12+,17-15+,22-20+/t29-,30?/m0/s1 |
---|
InChI Key | SDTYIRUFQGPYKD-AHZRPXGESA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
HMBC NMR | [1H, 13C] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2023-01-12 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 214 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2023-01-12 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2023-01-12 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2023-01-12 | View Spectrum | TOCSY NMR | [1H, 1H] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2023-01-12 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2023-01-12 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2023-01-12 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2023-01-12 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2024-05-11 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 214 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2024-05-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2024-05-11 | View Spectrum | TOCSY NMR | [1H, 1H] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2024-05-11 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2024-05-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2024-05-11 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2022-12-08 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 214 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2022-12-08 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2022-12-08 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2022-12-08 | View Spectrum | TOCSY NMR | [1H, 1H] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2022-12-08 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2022-12-08 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2022-12-08 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 850 MHz, CD3OD, experimental) | rliningt@sfu.ca | Not Available | Not Available | 2022-12-08 | 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, simulated) | rliningt@sfu.ca | Simon Fraser University | Roger Linington | 2024-05-11 | View Spectrum |
| Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
sp. | | |
|
---|
Chemical Taxonomy |
---|
Classification | Not classified |
---|
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 | |
---|