input word = C00043904

Metabolite InformationStructural formula
Name Scabiosaponin K
(-)-Scabiosaponin K
Formula C64H104O31
Mw 1368.65615661
CAS RN 689257-74-7
C_ID C00043904 ,
InChIKey WEMCBBYUJYFGFQ-RSKOEFOANA-N
InChICode InChI=1S/C64H104O31/c1-24-35(68)49(93-53-44(77)40(73)30(23-86-53)90-54-46(79)42(75)38(71)28(20-66)89-54)48(81)56(87-24)94-50-36(69)26(67)21-84-57(50)92-33-12-13-61(6)31(60(33,4)5)11-14-63(8)32(61)10-9-25-34-51(82)59(2,3)15-17-64(34,18-16-62(25,63)7)58(83)95-55-47(80)43(76)39(72)29(91-55)22-85-52-45(78)41(74)37(70)27(19-65)88-52/h9,24,26-57,65-82H,10-23H2,1-8H3/t24-,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+,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/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](CO1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)O)O)O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@@H](C(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
PlantaeDipsacaceae/Diervillaceae/Linnaeaceae/ValerianaceaeScabiosa tschiliensis Ref.
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