Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-06 03:29:29 UTC |
---|
Updated at | 2022-09-06 03:29:29 UTC |
---|
NP-MRD ID | NP0224922 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {6-[(2-hydroxy-3-methylbutanoyl)oxy]-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)-hexahydro-1h-naphthalen-1-yl}acetic acid |
---|
Description | 2-{6-[(2-Hydroxy-3-methylbutanoyl)oxy]-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)-decahydronaphthalen-1-yl}acetic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. {6-[(2-hydroxy-3-methylbutanoyl)oxy]-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)-hexahydro-1h-naphthalen-1-yl}acetic acid is found in Conoideocrella tenuis. Based on a literature review very few articles have been published on 2-{6-[(2-hydroxy-3-methylbutanoyl)oxy]-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)-decahydronaphthalen-1-yl}acetic acid. |
---|
Structure | CC(C)C(O)C(=O)OC1CCC2(C)C(CC(O)=O)C(=C)CCC2C1(C)CCC=C(C)C InChI=1S/C26H42O5/c1-16(2)9-8-13-26(7)20-11-10-18(5)19(15-22(27)28)25(20,6)14-12-21(26)31-24(30)23(29)17(3)4/h9,17,19-21,23,29H,5,8,10-15H2,1-4,6-7H3,(H,27,28) |
---|
Synonyms | Value | Source |
---|
2-{6-[(2-hydroxy-3-methylbutanoyl)oxy]-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)-decahydronaphthalen-1-yl}acetate | Generator |
|
---|
Chemical Formula | C26H42O5 |
---|
Average Mass | 434.6170 Da |
---|
Monoisotopic Mass | 434.30322 Da |
---|
IUPAC Name | 2-{6-[(2-hydroxy-3-methylbutanoyl)oxy]-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)-decahydronaphthalen-1-yl}acetic acid |
---|
Traditional Name | {6-[(2-hydroxy-3-methylbutanoyl)oxy]-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)-hexahydro-1H-naphthalen-1-yl}acetic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)C(O)C(=O)OC1CCC2(C)C(CC(O)=O)C(=C)CCC2C1(C)CCC=C(C)C |
---|
InChI Identifier | InChI=1S/C26H42O5/c1-16(2)9-8-13-26(7)20-11-10-18(5)19(15-22(27)28)25(20,6)14-12-21(26)31-24(30)23(29)17(3)4/h9,17,19-21,23,29H,5,8,10-15H2,1-4,6-7H3,(H,27,28) |
---|
InChI Key | LNOXABRKXZUJQU-UHFFFAOYSA-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 | - Diterpenoid
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | |
---|