Record Information |
---|
Version | 2.0 |
---|
Created at | 2024-02-20 08:16:17 UTC |
---|
Updated at | 2024-09-03 04:19:30 UTC |
---|
NP-MRD ID | NP0332523 |
---|
Natural Product DOI | https://doi.org/10.57994/1779 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Biscognidrimate A |
---|
Description | Biscognidrimate A belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on Biscognidrimate A. |
---|
Structure | [H][C@@]12CC=C(CO)[C@H](CO)[C@@]1(C)C[C@H](CC2(C)C)OC(C)=O InChI=1S/C17H28O4/c1-11(20)21-13-7-16(2,3)15-6-5-12(9-18)14(10-19)17(15,4)8-13/h5,13-15,18-19H,6-10H2,1-4H3/t13-,14-,15-,17+/m0/s1 |
---|
Synonyms | Value | Source |
---|
Biscognidrimic acid a | Generator |
|
---|
Chemical Formula | C17H28O4 |
---|
Average Mass | 296.4070 Da |
---|
Monoisotopic Mass | 296.19876 Da |
---|
IUPAC Name | (2S,4aS,8R,8aS)-7,8-bis(hydroxymethyl)-4,4,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl acetate |
---|
Traditional Name | (2S,4aS,8R,8aS)-7,8-bis(hydroxymethyl)-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-2-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@@]12CC=C(CO)[C@H](CO)[C@@]1(C)C[C@H](CC2(C)C)OC(C)=O |
---|
InChI Identifier | InChI=1S/C17H28O4/c1-11(20)21-13-7-16(2,3)15-6-5-12(9-18)14(10-19)17(15,4)8-13/h5,13-15,18-19H,6-10H2,1-4H3/t13-,14-,15-,17+/m0/s1 |
---|
InChI Key | QGBQOYMDVSUGDS-QBYUYEEZSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | xinyan_8339@126.com | Not Available | Not Available | 2024-02-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | xinyan_8339@126.com | Not Available | Not Available | 2024-02-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental) | xinyan_8339@126.com | Not Available | Not Available | 2024-02-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Sesquiterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- Fatty alcohol ester
- Fatty alcohol
- Fatty acyl
- 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 | |
---|