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CHEBI:187816 - Betavulgaroside II
| Formula | C41H60O15 |
| Net Charge | 0 |
| Average Mass | 792.916 |
| Monoisotopic Mass | 792.39322 |
| SMILES | [H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]1(C)CCC1C(C)(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@]4([H])O[C@@](O)(C(=O)O)C(OCC(=O)O)O[C@]4([H])[C@H]3O)CC[C@@]12C |
| InChI | InChI=1S/C41H60O15/c1-35(2)14-16-40(32(47)48)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)53-31-26(44)27-28(29(54-31)30(45)46)56-41(51,33(49)50)34(55-27)52-19-25(42)43/h8,21-24,26-29,31,34,44,51H,9-19H2,1-7H3,(H,42,43)(H,45,46)(H,47,48)(H,49,50)/t21-,22?,23+,24-,26+,27+,28-,29-,31+,34?,37-,38+,39+,40-,41-/m0/s1 |
| InChIKey | JZICHZJWNUYONS-YVPIGEEUSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Mus musculus (ncbitaxon:10090) | feces (BTO:0000440) | MetaboLights (MTBLS3750) | Strain: C57BL/6 Mouse [NCIT:C14424] |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Betavulgaroside II (CHEBI:187816) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| (3R,4aS,5S,7R,8R,8aR)-7-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid |
| Manual Xrefs | Databases |
|---|---|
| 5293932 | ChemSpider |