Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:32:07 UTC |
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Update Date | 2016-11-09 01:18:08 UTC |
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Accession Number | CHEM025665 |
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Identification |
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Common Name | Capsicoside E |
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Class | Small Molecule |
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Description | Capsicoside E is found in pepper (c. annuum). Saponin isolated from the seeds of C. annuum L. var. acuminatu |
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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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26-O-beta-D-Glucopyranosyl-22-O-methyl-5alpha-furost-25(27)-en-2alpha,3beta,22ksi,26-tetraol-3-O-beta-D-glucopyranosyl(1->3)-beta-D-glucopyranosyl(1->2)-[beta-D-glucopyranosyl(1->3)]-beta-D-glucopyranosyl(1->4)-beta-D-galactopyranoside | HMDB |
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Chemical Formula | C64H106O35 |
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Average Molecular Mass | 1435.505 g/mol |
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Monoisotopic Mass | 1434.651 g/mol |
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CAS Registry Number | 446290-90-0 |
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IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-{[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-{[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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SMILES | [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2 |
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InChI Identifier | InChI=1S/C64H106O35/c1-22(21-87-56-47(81)43(77)38(72)31(15-65)89-56)8-11-64(86-5)23(2)37-30(99-64)13-27-25-7-6-24-12-29(28(71)14-63(24,4)26(25)9-10-62(27,37)3)88-57-50(84)46(80)52(36(20-70)94-57)95-61-55(54(42(76)35(19-69)93-61)97-59-49(83)45(79)40(74)33(17-67)91-59)98-60-51(85)53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58/h23-61,65-85H,1,6-21H2,2-5H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,64?/m0/s1 |
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InChI Key | PRHKAXKZWQKOLN-FFYBEAOXSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroidal glycosides |
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Direct Parent | Steroidal saponins |
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Alternative Parents | |
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Substituents | - Steroidal saponin
- Diterpene glycoside
- Furostane-skeleton
- Oligosaccharide
- Diterpenoid
- 2-hydroxysteroid
- Hydroxysteroid
- Terpene glycoside
- Fatty acyl glycoside
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Fatty acyl
- Oxane
- Cyclic alcohol
- Tetrahydrofuran
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Polyol
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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 | splash10-066r-3480905401-81a7433c5f4e5ff3f889 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0cfr-3680908606-84fcabe5cf176ba40bf9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-07fs-3941608304-12b9881da445299f0f02 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gi0-2564902301-d8128cefc4e690bc3dfc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014l-3756905300-893c839f1553870824ec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00fu-1907105301-db074d05b8639618849d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05n1-2142915000-61d6bd46492f95f883c0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05n0-3462966002-53bded412dca078cde5c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-9338802000-e9e28ff4d6d9f0135c4c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0001900000-2cb476b8a2848415bfe3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-053r-6119500000-2b07d8be88066cec6d8d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9123000100-ab4640103edcfd6b9393 | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | 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 | HMDB0031443 |
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FooDB ID | FDB004648 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00001248 |
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BiGG ID | Not Available |
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BioCyc ID | CPD-9290 |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Dodecane |
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Chemspider ID | 9073840 |
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ChEBI ID | 28817 |
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PubChem Compound ID | 8182 |
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Kegg Compound ID | C08374 |
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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 | |
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