| Name |
Calendasaponin A
(+)-Calendasaponin A |
| Formula |
C54H86O24 |
| Mw |
1118.55090368 |
| CAS RN |
358732-31-7 |
| C_ID |
C00032795
, 
|
| InChIKey |
ZIQZORGVXUTMIO-JHCVBWDXNA-N |
| InChICode |
InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-42(77-45-37(65)34(62)31(59)25(20-56)72-45)40(39(67)41(76-47)43(68)69)75-44-36(64)33(61)30(58)24(19-55)71-44/h18,22,24-42,44-47,55-67H,8-17,19-21H2,1-7H3,(H,68,69)/t22-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,44+,45+,46+,47-,51+,52-,53-,54+/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@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[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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