input word = C00063337

Metabolite InformationStructural formula
Name Isotheasaponin B3
Formula C66H96O26
Mw 1304.61898324
CAS RN 906451-39-6
C_ID C00063337
InChIKey FBUNSCNGNCDREX-KMKGVRHNSA-N
InChICode InChI=1S/C66H96O26/c1-10-30(2)56(82)92-53-54(87-41(72)19-16-31-14-12-11-13-15-31)66(29-68)33(24-61(53,3)4)32-17-18-38-63(7)22-21-40(62(5,6)37(63)20-23-64(38,8)65(32,9)25-39(66)71)86-60-52(91-58-47(78)45(76)44(75)36(26-67)85-58)49(48(79)50(89-60)55(80)81)88-59-51(43(74)35(70)28-84-59)90-57-46(77)42(73)34(69)27-83-57/h10-17,19,33-40,42-54,57-60,67-71,73-79H,18,20-29H2,1-9H3,(H,80,81)/b19-16+,30-10-/t33-,34+,35-,36+,37-,38+,39+,40-,42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53-,54-,57-,58-,59-,60+,63-,64+,65+,66-/m0/s1
SMILES CC=C(C)C(=O)OC1C(OC(=O)C=Cc2ccccc2)C2(CO)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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