| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-26 00:46:02 UTC |
|---|
| Update Date | 2016-11-09 01:18:46 UTC |
|---|
| Accession Number | CHEM028874 |
|---|
| Identification |
|---|
| Common Name | Sawamilletin |
|---|
| Class | Small Molecule |
|---|
| Description | Sawamilletin is a constituent of Saccharum officinarum (sugar cane) |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 3-Methoxy-14-taraxerene | HMDB | | Crusgallin | HMDB |
|
|---|
| Chemical Formula | C31H52O |
|---|
| Average Molecular Mass | 440.744 g/mol |
|---|
| Monoisotopic Mass | 440.402 g/mol |
|---|
| CAS Registry Number | 14021-23-9 |
|---|
| IUPAC Name | 3-methoxy-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene |
|---|
| Traditional Name | 10-methoxy-2,2,4a,6b,9,9,12a,14a-octamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene |
|---|
| SMILES | COC1CCC2(C)C(CCC3(C)C2CCC2(C)C4CC(C)(C)CCC4(C)CC=C32)C1(C)C |
|---|
| InChI Identifier | InChI=1S/C31H52O/c1-26(2)18-19-28(5)14-10-22-30(7)15-11-21-27(3,4)25(32-9)13-17-29(21,6)23(30)12-16-31(22,8)24(28)20-26/h10,21,23-25H,11-20H2,1-9H3 |
|---|
| InChI Key | MJIBQQFDNJYZGY-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Sesterterpenoids |
|---|
| Direct Parent | Scalarane sesterterpenoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Scalarane sesterterpenoid
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic homopolycyclic compound
|
|---|
| Molecular Framework | Aliphatic homopolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-03fr-0103900000-508877ba17d176942f4c | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0001900000-6071a2787ae944ccc0be | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-054o-1448900000-8cbda1b59c59c02fb9f8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kdj-1339300000-fc20ba79729ccc114652 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000900000-dd354222d19cb4831bff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000900000-2bf760e6faea09604d94 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-5004900000-551aaeb1c3c4fddf43ea | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000900000-6abf4200d93b5ca719d0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000900000-6abf4200d93b5ca719d0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0000900000-14794251b2ed2927dc24 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000900000-3ba8b34546858d7bc537 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kg-5697400000-a43b07c7ecb5529e233c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-5951100000-b4b5e62b5eba2fe42d71 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB0034918 |
|---|
| FooDB ID | FDB013503 |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | C00054248 |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | 529785 |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 609451 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | |
|---|
