| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-05 19:16:09 UTC |
|---|
| Updated at | 2022-09-05 19:16:09 UTC |
|---|
| NP-MRD ID | NP0218568 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (1e,3s,3ar,5r,7r,7as)-1-ethylidene-3-[(2-methylbutanoyl)oxy]-4-methylidene-2-oxo-7-(prop-1-en-2-yl)-hexahydroinden-5-yl (2e)-3-methylpent-2-enoate |
|---|
| Description | Songaricalarin D 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 Songaricalarin D. |
|---|
| Structure | CCC(C)C(=O)O[C@H]1[C@@H]2[C@H]([C@@H](C[C@@H](OC(=O)\C=C(/C)CC)C2=C)C(C)=C)\C(=C/C)C1=O InChI=1S/C26H36O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,16,19-20,22-23,25H,4,8-10,13H2,1-3,5-7H3/b15-12+,18-11+/t16?,19-,20+,22-,23-,25-/m0/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C26H36O5 |
|---|
| Average Mass | 428.5690 Da |
|---|
| Monoisotopic Mass | 428.25627 Da |
|---|
| IUPAC Name | (1E,3S,3aR,5R,7R,7aS)-1-ethylidene-3-[(2-methylbutanoyl)oxy]-4-methylidene-2-oxo-7-(prop-1-en-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate |
|---|
| Traditional Name | (1E,3S,3aR,5R,7R,7aS)-1-ethylidene-3-[(2-methylbutanoyl)oxy]-4-methylidene-2-oxo-7-(prop-1-en-2-yl)-hexahydroinden-5-yl (2E)-3-methylpent-2-enoate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CCC(C)C(=O)O[C@H]1[C@@H]2[C@H]([C@@H](C[C@@H](OC(=O)\C=C(/C)CC)C2=C)C(C)=C)\C(=C/C)C1=O |
|---|
| InChI Identifier | InChI=1S/C26H36O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,16,19-20,22-23,25H,4,8-10,13H2,1-3,5-7H3/b15-12+,18-11+/t16?,19-,20+,22-,23-,25-/m0/s1 |
|---|
| InChI Key | KDKWABUYLAYHFO-OGWQZUEXSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| Not Available | | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | Not Available |
|---|
| Chemical Taxonomy |
|---|
| Description | 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 | - Sesquiterpenoid
- Oplopane sesquiterpenoid
- Fatty acid ester
- Alpha-acyloxy ketone
- Dicarboxylic acid or derivatives
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- 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 | |
|---|