input word = C00029931

Metabolite InformationStructural formula
Name Chakasaponin I
15-Deoxychakasaponin III
Formula C59H92O26
Mw 1216.58768311
CAS RN 1075184-16-5
C_ID C00029931 ,
InChIKey PJXRLTHWHNMGKR-ZAFIUNOJNA-N
InChICode InChI=1S/C59H92O26/c1-11-24(2)49(75)85-46-47(78-25(3)62)59(23-61)27(18-54(46,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)65)80-53-45(84-51-40(71)38(69)37(68)30(20-60)79-51)42(41(72)43(82-53)48(73)74)81-52-44(36(67)29(64)22-77-52)83-50-39(70)35(66)28(63)21-76-50/h11-12,27-47,50-53,60-61,63-72H,13-23H2,1-10H3,(H,73,74)/b24-11+/t27-,28+,29-,30+,31-,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,56-,57+,58+,59-/m0/s1
SMILES C1([C@H]([C@@H]([C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1(C[C@H]2O)C)(CC[C@@H]1[C@@]3(CC[C@@H](C1(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C(=O)O)C)C)CO)OC(=O)C)OC(=O)/C(=C/C)/C)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
zoom in