input word = C00029934

Metabolite InformationStructural formula
Name Chakasaponin V
Formula C63H98O27
Mw 1286.62954793
CAS RN 1075184-13-2
C_ID C00029934 ,
InChIKey DEKODVOGMCTSPQ-CRUIRXNHNA-N
InChICode InChI=1S/C63H98O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36(68)30(66)23-81-56)87-54-40(72)38(70)35(67)27(5)82-54/h13-15,27,29-50,54-57,64-76H,16-24H2,1-12H3,(H,77,78)/b25-13+,26-14+/t27-,29-,30-,31+,32-,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48+,49-,50-,54-,55-,56-,57+,60-,61+,62-,63-/m0/s1
SMILES C1([C@H]([C@@H]([C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1([C@H]([C@H]2O)O)C)(CC[C@@H]1[C@@]3(CC[C@@H](C1(C)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)C)O)O)O)O)O)O)C(=O)O)C)C)CO)OC(=O)/C(=C/C)/C)OC(=O)/C(=C/C)/C)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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