input word = C00049748

Metabolite InformationStructural formula
Name Saponarioside K
(+)-Saponarioside K
Formula C48H76O21
Mw 988.48790949
CAS RN 252736-97-3
C_ID C00049748 ,
InChIKey WQTDUOHTGZBHNH-WCRIFLNZNA-N
InChICode InChI=1S/C48H76O21/c1-21(39(61)62)22-10-12-46(5)28(45(22,4)11-7-15-49)9-8-23-24-16-44(2,3)13-14-48(24,29(52)17-47(23,46)6)43(63)69-42-37(60)38(68-41-36(59)34(57)31(54)26(19-51)66-41)32(55)27(67-42)20-64-40-35(58)33(56)30(53)25(18-50)65-40/h8,22,24-38,40-42,49-60H,1,7,9-20H2,2-6H3,(H,61,62)/t22-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35+,36+,37+,38-,40+,41-,42-,45+,46+,47+,48+/m0/s1
SMILES C1[C@@H]2[C@](CCC1(C)C)([C@@H](C[C@@]1(C2=CC[C@H]2[C@]1(CC[C@H]([C@]2(CCCO)C)C(=C)C(=O)O)C)C)O)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCaryophyllaceaeSaponaria officinalis Ref.
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OrganismSaponaria officinalis
ReferenceKoike,J.Nat.Prod.,62,(1999),1655