| Name |
Saponin S13 |
| Formula |
C75H116O34 |
| Mw |
1560.73480086 |
| CAS RN |
325966-86-7 |
| C_ID |
C00057345
|
| InChIKey |
CRFMJTZRXVWVJF-ZDJMICTBSA-N |
| InChICode |
InChI=1S/C75H116O34/c1-15-31(3)61(91)103-53-34(6)98-67(59(57(53)107-64-52(88)48(84)46(82)40(29-77)101-64)108-66-58(99-36(8)79)54(44(80)33(5)97-66)104-62(92)32(4)16-2)109-69(94)75-25-23-70(9,68(93)95-14)27-38(75)37-17-18-42-71(10)21-20-43(72(11,30-96-35(7)78)41(71)19-22-74(42,13)73(37,12)24-26-75)102-65-56(50(86)49(85)55(105-65)60(89)90)106-63-51(87)47(83)45(81)39(28-76)100-63/h17,31-34,38-59,63-67,76-77,80-88H,15-16,18-30H2,1-14H3,(H,89,90)/t31-,32-,33-,34+,38-,39+,40+,41+,42+,43-,44-,45-,46+,47-,48-,49-,50-,51+,52+,53-,54+,55-,56+,57-,58+,59+,63-,64-,65+,66-,67-,70-,71-,72-,73+,74+,75-/m0/s1 |
| SMILES |
C[C@@]12CC[C@@]3(C(O[C@@H]4O[C@H](C)[C@H](OC([C@@H](C)CC)=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC([C@@H](C)CC)=O)[C@H]6OC(C)=O)=O)CC[C@](C)(C(OC)=O)C[C@@]3([H])C1=CC[C@]7([H])[C@@]8(C)CC[C@H](O[C@H]9[C@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O%10)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O9)[C@@](C)(COC(C)=O)[C@@]([H])8CC[C@@]27C |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Quillajaceae | Quillaja saponaria  | Ref. |
|
|
zoom in
| Organism | Quillaja saponaria |
|---|
| Reference | Johnson, A. et al., Tetrahedron, 1974, 30, 2033-2036 (Phytolaccinic acid) |
|---|
|
