| Identification |
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| Common Name | Mabioside C |
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| Class | Small Molecule |
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| Description | Mabioside C is found in beverages. Mabioside C is a constituent of Colubrina elliptica (mabi). |
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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 | Not Available |
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| Chemical Formula | C42H64O14 |
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| Average Molecular Mass | 792.949 g/mol |
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| Monoisotopic Mass | 792.430 g/mol |
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| CAS Registry Number | 156980-54-0 |
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| IUPAC Name | (1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione |
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| Traditional Name | (1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione |
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| SMILES | [H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(=O)OCC1=C2C(=O)O[C@@H]1CC=C(C)C |
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| InChI Identifier | InChI=1S/C42H64O14/c1-19(2)9-11-23-21-17-52-38(50)42(8)22(28(21)35(49)54-23)10-12-26-40(6)15-14-27(39(4,5)25(40)13-16-41(26,42)7)56-37-34(48)32(46)30(44)24(55-37)18-51-36-33(47)31(45)29(43)20(3)53-36/h9,20,22-27,29-34,36-37,43-48H,10-18H2,1-8H3/t20-,22+,23+,24+,25?,26?,27-,29-,30+,31+,32-,33+,34+,36+,37-,40-,41+,42-/m0/s1 |
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| InChI Key | MRRXLUATSGZGMZ-BDLJIMIMSA-N |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00n4-0000901700-4bf4dbb51a5d866e64da | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-1101901000-8c22e96c4dac73cc9989 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05pc-3211900000-6d39beec3d98d380da2b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000w-2210601900-b9430e8fe27ea1c1acaa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001s-2501900200-c43d988312ca6ac5ceef | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001r-1101900000-f3d42ba5824362801292 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000902300-f87b9b75e38f316d87a3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014s-0907603200-d41036fbe68d1d413eec | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9627303000-6960b9adb3c7744911d5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000100900-07c81a20a76d8f84143f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000w-5210218900-ef83bf7e5a54d31667e4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000252200-50b9a5a6262213a7b361 | Spectrum |
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