Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-02 21:26:05 UTC |
---|
Updated at | 2022-09-02 21:26:05 UTC |
---|
NP-MRD ID | NP0162926 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-[(3s,3as,4r,5ar,6s,7s,9ar,9br)-4-{[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
---|
Description | 3-[(3S,3aS,4R,5aR,6S,7S,9aR,9bR)-4-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 3-[(3s,3as,4r,5ar,6s,7s,9ar,9br)-4-{[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is found in Alnus serrulatoides. Based on a literature review very few articles have been published on 3-[(3S,3aS,4R,5aR,6S,7S,9aR,9bR)-4-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid. |
---|
Structure | CC(C)C(=C)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1[C@@H](C[C@@H]1[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)=C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O InChI=1S/C36H60O8/c1-20(2)22(5)10-17-36(9,42)24-12-16-35(8)29(24)25(43-32-31(41)30(40)26(19-37)44-32)18-27-33(6,14-13-28(38)39)23(21(3)4)11-15-34(27,35)7/h20,23-27,29-32,37,40-42H,3,5,10-19H2,1-2,4,6-9H3,(H,38,39)/t23-,24-,25+,26-,27+,29+,30-,31+,32+,33-,34+,35+,36-/m0/s1 |
---|
Synonyms | Value | Source |
---|
3-[(3S,3AS,4R,5ar,6S,7S,9ar,9BR)-4-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate | Generator |
|
---|
Chemical Formula | C36H60O8 |
---|
Average Mass | 620.8680 Da |
---|
Monoisotopic Mass | 620.42882 Da |
---|
IUPAC Name | 3-[(3S,3aS,4R,5aR,6S,7S,9aR,9bR)-4-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid |
---|
Traditional Name | 3-[(3S,3aS,4R,5aR,6S,7S,9aR,9bR)-4-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)C(=C)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1[C@@H](C[C@@H]1[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)=C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O |
---|
InChI Identifier | InChI=1S/C36H60O8/c1-20(2)22(5)10-17-36(9,42)24-12-16-35(8)29(24)25(43-32-31(41)30(40)26(19-37)44-32)18-27-33(6,14-13-28(38)39)23(21(3)4)11-15-34(27,35)7/h20,23-27,29-32,37,40-42H,3,5,10-19H2,1-2,4,6-9H3,(H,38,39)/t23-,24-,25+,26-,27+,29+,30-,31+,32+,33-,34+,35+,36-/m0/s1 |
---|
InChI Key | LYJUZZNOXNVGPX-QHCUMBMQSA-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 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
- Terpene glycoside
- Glycosyl compound
- O-glycosyl compound
- Carbocyclic fatty acid
- Hydroxy fatty acid
- Monosaccharide
- Fatty acyl
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organooxygen compound
- Primary alcohol
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic 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 | |
---|