input word = C00030270

Metabolite InformationStructural formula
Name Floratheasaponin B
Formula C62H96O27
Mw 1272.61389786
CAS RN 865855-21-6
C_ID C00030270 ,
InChIKey PGWPRNGBVSFHFT-UAAOJXKYNA-N
InChICode InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(68)30(66)23-81-55)86-53-39(71)35(67)29(65)22-80-53/h12-14,28-49,53-56,63-75H,15-24H2,1-11H3,(H,76,77)/b25-12-,26-13-/t28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48-,49-,53-,54-,55-,56+,59-,60+,61-,62-/m0/s1
SMILES [C@@H]12[C@]([C@@H]([C@@H]([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](CO1)O)O)O)O)O)O)C(=O)O)C)C)C)O)O)(CO)[C@H]([C@@H](C(C2)(C)C)OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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