Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:47:26 UTC |
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Update Date | 2016-11-09 01:17:55 UTC |
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Accession Number | CHEM024570 |
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Identification |
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Common Name | Solamargine |
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Class | Small Molecule |
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Description | Solamargine, also known as beta-solamarine, is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Solamargine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Solamargine can be found in eggplant, which makes solamargine a potential biomarker for the consumption of this food product. Solamargine is a poisonous chemical compound that occurs in plants of the Solanaceae family, such as potatoes, tomatoes, and eggplants. It has been also isolated from Solanum nigrum fungal endophyte Aspergillus flavus. It is a glycoalkaloid derived from the steroidal alkaloid solasodine . |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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beta-Solamarine | MeSH | Solasonine | MeSH | alpha-Solasonine | MeSH | alpha-Solamarine | MeSH | alpha-Solamarine, (3beta,22alpha,25R)-isomer | MeSH |
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Chemical Formula | C45H73NO15 |
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Average Molecular Mass | 868.059 g/mol |
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Monoisotopic Mass | 867.498 g/mol |
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CAS Registry Number | 20311-51-7 |
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IUPAC Name | 2-{[4-hydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol |
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Traditional Name | 2-{[4-hydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol |
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SMILES | CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CN1 |
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InChI Identifier | InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3 |
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InChI Key | MBWUSSKCCUMJHO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azaspirodecane derivatives |
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Sub Class | Not Available |
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Direct Parent | Azaspirodecane derivatives |
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Alternative Parents | |
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Substituents | - Azaspirodecane
- Alpha-acyloxy ketone
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Ketone
- Lactone
- Tertiary amine
- Tertiary aliphatic amine
- Oxacycle
- Azacycle
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Hydrocarbon derivative
- Amine
- Organic oxygen compound
- Alcohol
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Organopnictogen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0w91-0004430940-d0445e84be9f8b56df03 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ir1-0116790600-f9fc3d348ca4d6b966db | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-074i-0207490210-b4db3f37f2244a7c5cc0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03xr-1212602960-f9d7994ad499f1a5b5e7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-1413930720-7a810b974cf2e3bdc37d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-2914831100-79eb4fe1ffeb8155522e | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | FDB002455 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Solamargine |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 437080 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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