input word = C00034554

Metabolite InformationStructural formula
Name Isotheasaponin B1
(+)-Isotheasaponin B1
Formula C63H92O26
Mw 1264.58768311
CAS RN 906451-37-4
C_ID C00034554 ,
InChIKey KOQFKNITQTWNHB-XKKSMXOSNA-N
InChICode InChI=1S/C63H92O26/c1-28(65)82-27-63-31(22-58(2,3)52(51(63)77)85-39(69)17-14-29-12-10-9-11-13-29)30-15-16-36-60(6)20-19-38(59(4,5)35(60)18-21-61(36,7)62(30,8)23-37(63)68)84-57-50(89-55-45(75)43(73)42(72)34(24-64)83-55)47(46(76)48(87-57)53(78)79)86-56-49(41(71)33(67)26-81-56)88-54-44(74)40(70)32(66)25-80-54/h9-15,17,31-38,40-52,54-57,64,66-68,70-77H,16,18-27H2,1-8H3,(H,78,79)/b17-14+/t31-,32+,33-,34+,35-,36+,37+,38-,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50+,51-,52-,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[C@H]2O)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](CO1)O)O)O)O)O)O)C(=O)O)C)C)COC(=O)C)O)OC(=O)/C=C/c1ccccc1)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis var.sinensis Ref.
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