Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:05 UTC |
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Update date | 2019-11-26 03:09:32 UTC |
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Primary ID | FDB014118 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside |
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Description | (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside 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 (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | 256650-98-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C57H96O30 |
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IUPAC name | 2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-15,19-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
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InChI Identifier | InChI=1S/C57H96O30/c1-20(18-77-50-44(73)40(69)37(66)31(14-58)80-50)6-9-57(76-5)21(2)35-30(87-57)11-24-22-10-26(62)25-12-29(27(63)13-56(25,4)23(22)7-8-55(24,35)3)79-52-46(75)42(71)47(34(17-61)83-52)84-54-49(86-53-45(74)41(70)38(67)32(15-59)81-53)48(39(68)33(16-60)82-54)85-51-43(72)36(65)28(64)19-78-51/h20-54,58-75H,6-19H2,1-5H3 |
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InChI Key | VJFMEKSHTFKNOP-UHFFFAOYSA-N |
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Isomeric SMILES | COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C |
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Average Molecular Weight | 1261.3541 |
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Monoisotopic Molecular Weight | 1260.598641732 |
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Classification |
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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 | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Not Available |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000x-7590007323-6d26508de4fc6dc6fa36 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01rx-4520209326-62c1a6fccf0868eb9ee8 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0296-3440209126-24672bf87bb782958049 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-6790003111-878ed180ad61f1f4f2d7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-3960004120-cad8ac45bef7fe453788 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-3911006021-3b20d4d25fe2e41858b5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1490000000-77b8843bdcc7bb010bc0 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-7940000000-d963890007bb7d99f030 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9411000001-448d6fdec888e8434e89 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03dl-2090100001-1829d0d04eff5226ae07 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03fr-1984213004-50ab5c635523148cfbca | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bt9-5931101006-63a1fd04e6b750347f3b | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB35437 |
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CRC / DFC (Dictionary of Food Compounds) ID | HLS25-S:JOB24-B |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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