| Name |
Calendasaponin B
(+)-Calendasaponin B |
| Formula |
C48H76O20 |
| Mw |
972.49299487 |
| CAS RN |
358743-43-8 |
| C_ID |
C00032796
, 
|
| InChIKey |
BJTHWJWOVXDFCA-HXIMMMSNNA-N |
| InChICode |
InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h18,21,23-37,39-41,49-58H,8-17,19-20H2,1-7H3,(H,59,60)/t21-,23-,24-,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35-,36+,37+,39+,40+,41-,45+,46-,47-,48+/m1/s1 |
| SMILES |
CC1(C)C=C2[C@H]3CC[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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1 |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Asteraceae | Calendula officinalis  | Ref. |
|
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