| Name |
Scabrioside B
(-)-Scabrioside B |
| Formula |
C53H86O22 |
| Mw |
1074.56107443 |
| CAS RN |
212068-03-6 |
| C_ID |
C00044305
, 
|
| InChIKey |
XSVWUDPVLAZJMG-RVLCBMDYNA-N |
| InChICode |
InChI=1S/C53H86O22/c1-22-11-16-53(47(66)75-45-40(65)37(62)34(59)27(72-45)21-69-43-38(63)36(61)33(58)26(19-54)71-43)18-17-50(6)24(42(53)52(22,8)67)9-10-29-49(5)14-13-30(48(3,4)28(49)12-15-51(29,50)7)73-46-41(32(57)25(55)20-68-46)74-44-39(64)35(60)31(56)23(2)70-44/h9,22-23,25-46,54-65,67H,10-21H2,1-8H3/t22-,23+,25-,26-,27-,28+,29-,30-,31+,32+,33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44+,45+,46+,49+,50-,51-,52-,53+/m1/s1 |
| SMILES |
[C@@H]1(O[C@H]([C@@H]([C@@H]([C@@H]1O)O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]12CC[C@H]([C@]([C@H]1C1=CC[C@H]3[C@]([C@@]1(CC2)C)(CC[C@@H]1[C@@]3(CC[C@H](C1(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)C)C)(O)C)C)O)O)O)CO |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Dipsacaceae/Diervillaceae/Linnaeaceae/Valerianaceae | Scabiosa rotata | Ref. |
|
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