Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 19:07:08 UTC |
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Update Date | 2022-03-07 02:54:03 UTC |
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HMDB ID | HMDB0034309 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] |
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Description | Sennoside F belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Sennoside F is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Sennoside F has been detected, but not quantified in, green vegetables. This could make sennoside F a potential biomarker for the consumption of these foods. |
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Structure | CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C44H72O17/c1-19-7-12-44(56-16-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)57-41-38(60-40-37(53)34(50)32(48)28(15-45)58-40)35(51)33(49)29(59-41)18-55-39-36(52)31(47)26(46)17-54-39/h19-41,45-53H,5-18H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C44H72O17 |
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Average Molecular Weight | 873.0323 |
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Monoisotopic Molecular Weight | 872.476950878 |
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IUPAC Name | 2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | 2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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CAS Registry Number | 244762-26-3 |
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SMILES | CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 |
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InChI Identifier | InChI=1S/C44H72O17/c1-19-7-12-44(56-16-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)57-41-38(60-40-37(53)34(50)32(48)28(15-45)58-40)35(51)33(49)29(59-41)18-55-39-36(52)31(47)26(46)17-54-39/h19-41,45-53H,5-18H2,1-4H3 |
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InChI Key | HHWRCNJOZBSQCB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Anthracenes |
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Sub Class | Anthracenecarboxylic acids and derivatives |
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Direct Parent | Anthracenecarboxylic acids |
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Alternative Parents | |
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Substituents | - Anthracene carboxylic acid
- Phenolic glycoside
- 2-naphthalenecarboxylic acid or derivatives
- 2-naphthalenecarboxylic acid
- Tetracarboxylic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Hydroxybenzoic acid
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Oxane
- Monosaccharide
- Vinylogous acid
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Primary alcohol
- Alcohol
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 266 - 267 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 10V, Positive-QTOF | splash10-07vl-5305816690-e81991a1379c76d6a6a6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 20V, Positive-QTOF | splash10-016r-3355982410-6aadf9db958dd5d6ae47 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 40V, Positive-QTOF | splash10-014i-9314421010-4dff22f9dc2c82876444 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 10V, Negative-QTOF | splash10-014j-8901503460-ed2eafcd2a068f09ef8e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 20V, Negative-QTOF | splash10-017j-2901401110-c8ce7ea6b956cd09fe48 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 40V, Negative-QTOF | splash10-016u-9802400000-b497950dac0f777c1d74 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 10V, Positive-QTOF | splash10-00di-0000000490-dc95d5ce27b876b0f6a6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 20V, Positive-QTOF | splash10-006t-0315150970-9a7ebca49db96144696e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 40V, Positive-QTOF | splash10-00r7-9533033800-e273259bf573308ce8d4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 10V, Negative-QTOF | splash10-00di-0000000290-bb8ec81f7c8898e70de1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 20V, Negative-QTOF | splash10-007a-4000000920-8c471850659df7f72b32 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 40V, Negative-QTOF | splash10-05mo-9110044200-c349f827e2521dc280df | 2021-09-24 | Wishart Lab | View Spectrum |
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