| Name |
Scabiosaponin I
(-)-Scabiosaponin I |
| Formula |
C59H96O27 |
| Mw |
1236.61389786 |
| CAS RN |
689257-70-3 |
| C_ID |
C00043902
, 
|
| InChIKey |
KKZXMLYSEGPOCJ-APKCCYIPNA-N |
| InChICode |
InChI=1S/C59H96O27/c1-23-11-16-59(53(75)86-50-43(73)40(70)37(67)29(82-50)22-78-48-41(71)38(68)35(65)27(19-60)80-48)18-17-56(6)25(47(59)58(23,8)76)9-10-31-55(5)14-13-32(54(3,4)30(55)12-15-57(31,56)7)83-52-46(34(64)26(62)21-77-52)85-51-44(74)45(33(63)24(2)79-51)84-49-42(72)39(69)36(66)28(20-61)81-49/h9,23-24,26-52,60-74,76H,10-22H2,1-8H3/t23-,24+,26-,27-,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+,55+,56-,57-,58-,59+/m1/s1 |
| SMILES |
C1[C@]2([C@H](C([C@H](C1)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@]([C@@H](CC1)C)(C)O)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Dipsacaceae/Diervillaceae/Linnaeaceae/Valerianaceae | Scabiosa tschiliensis | Ref. |
|
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