input word = C00029756

Metabolite InformationStructural formula
Name Assamsaponin G
Formula C60H92O28
Mw 1260.57751236
CAS RN 316157-16-1
C_ID C00029756 ,
InChIKey QOKFVEFNMFPQEC-UXOFCXNNNA-N
InChICode InChI=1S/C60H92O28/c1-10-24(2)50(78)88-47-48(80-25(3)65)60(23-64)27(17-55(47,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)67)83-54-46(87-52-41(74)39(72)37(70)30(20-62)82-52)43(42(75)44(85-54)49(76)77)84-53-45(35(68)28(66)21-79-53)86-51-40(73)38(71)36(69)29(19-61)81-51/h10-11,22,27-48,51-54,61-62,64,66-75H,12-21,23H2,1-9H3,(H,76,77)/b24-10-/t27-,28-,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,56-,57-,58+,59+,60-/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]([C@]1(C=O)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]([C@H](O1)CO)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 var.assamica PIERRE Ref.
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