Record Information |
---|
Version | 2.0 |
---|
Created at | 2024-09-05 10:30:21 UTC |
---|
Updated at | 2024-11-01 00:18:19 UTC |
---|
NP-MRD ID | NP0333781 |
---|
Natural Product DOI | https://doi.org/10.57994/3260 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | maydisen I |
---|
Description | Maydisen I belongs to the class of organic compounds known as ophiobolane sesterterpenoids. These are sesterterpnoids with a structure based on the ophiobolane backbone. Ophiobolane is a tricyclic compound consisting of two cyclopentane rings joined by a cyclooctane ring, and carries a methyl group at the 1-, 4-, and 8-position, as well as a 6-methylheptane group at the 12-position. Based on a literature review very few articles have been published on maydisen I. |
---|
Structure | [H][C@@]1(CC[C@]2(C)C[C@]3([H])C(C)=CC(=O)[C@@]3([H])\C(=C/[C@H](O)[C@@]12[H])C(OC)OC)[C@@H](C)CCC=C(C)C InChI=1S/C27H42O4/c1-16(2)9-8-10-17(3)19-11-12-27(5)15-21-18(4)13-22(28)24(21)20(26(30-6)31-7)14-23(29)25(19)27/h9,13-14,17,19,21,23-26,29H,8,10-12,15H2,1-7H3/b20-14+/t17-,19+,21+,23-,24-,25+,27+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C27H42O4 |
---|
Average Mass | 430.6290 Da |
---|
Monoisotopic Mass | 430.30831 Da |
---|
IUPAC Name | (1R,3S,7R,8E,10S,11S,12R)-8-(dimethoxymethyl)-10-hydroxy-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.0^{3,7}]tetradeca-4,8-dien-6-one |
---|
Traditional Name | (1R,3S,7R,8E,10S,11S,12R)-8-(dimethoxymethyl)-10-hydroxy-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.0^{3,7}]tetradeca-4,8-dien-6-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@@]1(CC[C@]2(C)C[C@]3([H])C(C)=CC(=O)[C@@]3([H])\C(=C/[C@H](O)[C@@]12[H])C(OC)OC)[C@@H](C)CCC=C(C)C |
---|
InChI Identifier | InChI=1S/C27H42O4/c1-16(2)9-8-10-17(3)19-11-12-27(5)15-21-18(4)13-22(28)24(21)20(26(30-6)31-7)14-23(29)25(19)27/h9,13-14,17,19,21,23-26,29H,8,10-12,15H2,1-7H3/b20-14+/t17-,19+,21+,23-,24-,25+,27+/m0/s1 |
---|
InChI Key | ZACCWMUHUTZOGT-ONXMLBIGSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | 15023682370@163.com | Huazhong university of science and technology | Yong Shen | 2024-09-05 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | 15023682370@163.com | Huazhong university of science and technology | Yong Shen | 2024-09-05 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 15023682370@163.com | Huazhong university of science and technology | Yong Shen | 2024-09-05 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 15023682370@163.com | Huazhong university of science and technology | Yong Shen | 2024-09-05 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 15023682370@163.com | Huazhong university of science and technology | Yong Shen | 2024-09-05 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 15023682370@163.com | Huazhong university of science and technology | Yong Shen | 2024-09-05 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | 15023682370@163.com | Huazhong university of science and technology | Yong Shen | 2024-09-05 | 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, 400.132470967, CDCl3, simulated) | 15023682370@163.com | Huazhong university of science and technology | Yong Shen | 2024-09-05 | View Spectrum |
| Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
maydis | | |
|
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as ophiobolane sesterterpenoids. These are sesterterpnoids with a structure based on the ophiobolane backbone. Ophiobolane is a tricyclic compound consisting of two cyclopentane rings joined by a cyclooctane ring, and carries a methyl group at the 1-, 4-, and 8-position, as well as a 6-methylheptane group at the 12-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesterterpenoids |
---|
Direct Parent | Ophiobolane sesterterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Ophiobolane sesterterpenoid
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Secondary alcohol
- Ketone
- 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 | |
---|