Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-11 12:44:49 UTC |
---|
Updated at | 2022-09-11 12:44:50 UTC |
---|
NP-MRD ID | NP0314577 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate |
---|
Description | (4R)-4-[(1'R,2'R,3R,3aR,4R,4'R,7aS,8'S,12'S,15'S)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-2H-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]Pentadecan]-10'-en-5-yl]pentyl acetate belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. (4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate is found in Pentanema britannicum. Based on a literature review very few articles have been published on (4R)-4-[(1'R,2'R,3R,3aR,4R,4'R,7aS,8'S,12'S,15'S)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-2H-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]Pentadecan]-10'-en-5-yl]pentyl acetate. |
---|
Structure | C[C@H](CCCOC(C)=O)C1=C(C)C[C@@H]2OC(=O)[C@@]3(C[C@]45[C@@H](OC(C)=O)[C@H]3C(C)=C4C[C@@H]3[C@@H](C[C@H]5C)OC(=O)C3=C)[C@@H]2[C@H]1O InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30+,33-,34-/m1/s1 |
---|
Synonyms | Value | Source |
---|
(4R)-4-[(1'r,2'r,3R,3AR,4R,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-2H-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0,.0,]pentadecan]-10'-en-5-yl]pentyl acetic acid | Generator |
|
---|
Chemical Formula | C34H44O9 |
---|
Average Mass | 596.7170 Da |
---|
Monoisotopic Mass | 596.29853 Da |
---|
IUPAC Name | (4R)-4-[(1'R,2'R,3R,3aR,4R,4'R,7aS,8'S,12'S,15'S)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-2H-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0^{1,10}.0^{4,8}]pentadecan]-10'-en-5-yl]pentyl acetate |
---|
Traditional Name | (4R)-4-[(1'R,2'R,3R,3aR,4R,4'R,7aS,8'S,12'S,15'S)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0^{1,10}.0^{4,8}]pentadecan]-10'-en-5-yl]pentyl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@H](CCCOC(C)=O)C1=C(C)C[C@@H]2OC(=O)[C@@]3(C[C@]45[C@@H](OC(C)=O)[C@H]3C(C)=C4C[C@@H]3[C@@H](C[C@H]5C)OC(=O)C3=C)[C@@H]2[C@H]1O |
---|
InChI Identifier | InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30+,33-,34-/m1/s1 |
---|
InChI Key | FPZMKWNKHQRDMW-RSQKRGDPSA-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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Eicosanoids |
---|
Direct Parent | Prostaglandins and related compounds |
---|
Alternative Parents | |
---|
Substituents | - Prostaglandin skeleton
- Terpene lactone
- Sesquiterpenoid
- Tetracarboxylic acid or derivatives
- Benzofuran
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Tetrahydrofuran
- Enoate ester
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Alcohol
- Organic oxygen compound
- 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 | |
---|