| Name |
Vaccaroside E |
| Formula |
C66H102O33 |
| Mw |
1422.63033579 |
| CAS RN |
211508-49-5 |
| C_ID |
C00044368
, 
|
| InChIKey |
BRAWHUQNAZTSAF-JWMBJIQQNA-N |
| InChICode |
InChI=1S/C66H102O33/c1-24-47(94-54-43(80)36(73)29(71)22-87-54)42(79)46(83)55(88-24)98-52-51(97-56-44(81)38(75)31(21-68)92-56)48(90-26(3)70)25(2)89-59(52)99-60(86)66-17-16-61(4,5)18-28(66)27-10-11-33-62(6)14-13-35(63(7,23-69)32(62)12-15-64(33,8)65(27,9)19-34(66)72)93-58-50(41(78)40(77)49(95-58)53(84)85)96-57-45(82)39(76)37(74)30(20-67)91-57/h10,23-25,28-52,54-59,67-68,71-83H,11-22H2,1-9H3,(H,84,85)/t24-,25+,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39-,40-,41-,42-,43+,44-,45+,46+,47-,48-,49-,50+,51+,52-,54-,55-,56+,57-,58+,59-,62-,63-,64+,65+,66+/m0/s1 |
| SMILES |
CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)O[C@@H]1C |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Caryophyllaceae | Vaccaria segetalis  | Ref. |
|
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