input word = C00030277

Metabolite InformationStructural formula
Name Floratheasaponin I
(+)-Floratheasaponin I
Formula C60H94O26
Mw 1230.60333318
CAS RN 942924-92-7
C_ID C00030277 ,
InChIKey QVUPOAIIMWGHCP-NNOKNHRXNA-N
InChICode InChI=1S/C60H94O26/c1-12-24(2)50(76)86-48-47(73)60(23-78-26(4)62)28(19-55(48,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)64)81-54-46(85-52-41(71)39(69)37(67)30(21-61)80-52)43(42(72)44(83-54)49(74)75)82-53-45(36(66)29(63)22-77-53)84-51-40(70)38(68)35(65)25(3)79-51/h12-13,25,28-48,51-54,61,63-73H,14-23H2,1-11H3,(H,74,75)/b24-12-/t25-,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+,57-,58+,59+,60-/m0/s1
SMILES [C@@H]12[C@]([C@@H](C[C@@]3(C1=CC[C@H]1[C@]3(CC[C@@H]3[C@@]1(CC[C@@H](C3(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)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)O)O)O)O)C(=O)O)C)C)C)O)(COC(=O)C)[C@H]([C@@H](C(C2)(C)C)OC(=O)/C(=C\C)/C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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