| Record Information |
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| Version | 2.0 |
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| Created at | 2022-03-17 21:11:50 UTC |
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| Updated at | 2022-03-17 21:11:50 UTC |
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| NP-MRD ID | NP0049393 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Tuberoside J |
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| Description | Tuberoside J 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. Tuberoside J is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, tuberoside J has been detected, but not quantified in, onion-family vegetables. Tuberoside J is found in Allium tuberosum. This could make tuberoside J a potential biomarker for the consumption of these foods. |
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| Structure | CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(CO)CO1 InChI=1S/C39H64O14/c1-17-28-26(53-39(17)10-7-19(14-40)16-48-39)12-23-21-6-5-20-11-25(24(42)13-38(20,4)22(21)8-9-37(23,28)3)50-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)18(2)49-35/h17-36,40-47H,5-16H2,1-4H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C39H64O14 |
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| Average Mass | 756.9171 Da |
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| Monoisotopic Mass | 756.42961 Da |
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| IUPAC Name | 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol |
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| Traditional Name | 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol |
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| CAS Registry Number | 373647-08-6 |
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| SMILES | CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(CO)CO1 |
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| InChI Identifier | InChI=1S/C39H64O14/c1-17-28-26(53-39(17)10-7-19(14-40)16-48-39)12-23-21-6-5-20-11-25(24(42)13-38(20,4)22(21)8-9-37(23,28)3)50-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)18(2)49-35/h17-36,40-47H,5-16H2,1-4H3 |
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| InChI Key | KWJJIZPJGGHBBX-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Allium cepa | FooDB | - Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
| | Allium fistulosum | FooDB | - Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
| | Allium tuberosum | LOTUS Database | |
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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 | 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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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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