input word = C00043895

Metabolite InformationStructural formula
Name Scabiosaponin A
Formula C64H104O30
Mw 1352.66124199
CAS RN 689257-54-3
C_ID C00043895 ,
InChIKey JDUQDAUPICIAJC-LBSWHWDJNA-N
InChICode InChI=1S/C64H104O30/c1-25-36(68)50(92-53-45(77)41(73)32(24-85-53)89-54-47(79)43(75)39(71)30(21-66)88-54)49(81)56(86-25)93-51-37(69)28(67)22-83-57(51)91-35-12-13-61(6)33(60(35,4)5)11-14-63(8)34(61)10-9-26-27-19-59(2,3)15-17-64(27,18-16-62(26,63)7)58(82)94-55-48(80)44(76)40(72)31(90-55)23-84-52-46(78)42(74)38(70)29(20-65)87-52/h9,25,27-57,65-81H,10-24H2,1-8H3/t25-,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]2CC(CC1)(C)C)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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