input word = C00063459

Metabolite InformationStructural formula
Name Foliatheasaponin I
Formula C61H94O27
Mw 1258.5982478
CAS RN 943759-34-0
C_ID C00063459
InChIKey MCWLZVCTIGKQFG-LZLPDIFBSA-N
InChICode InChI=1S/C61H94O27/c1-12-25(2)51(77)88-48-49(81-27(4)65)61(24-63)29(19-56(48,5)6)28-13-14-34-58(9)17-16-35(57(7,8)33(58)15-18-59(34,10)60(28,11)20-36(61)80-26(3)64)83-55-47(87-53-42(73)40(71)39(70)32(21-62)82-53)44(43(74)45(85-55)50(75)76)84-54-46(38(69)31(67)23-79-54)86-52-41(72)37(68)30(66)22-78-52/h12-13,29-49,52-55,62-63,66-74H,14-24H2,1-11H3,(H,75,76)/b25-12+/t29-,30+,31-,32+,33-,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,52-,53-,54-,55+,58-,59+,60+,61-/m0/s1
SMILES CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(OC(C)=O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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