input word = C00050216

Metabolite InformationStructural formula
Name Saponarioside B
(-)-Saponarioside B
Formula C77H120O41
Mw 1700.73050334
CAS RN 214552-00-8
C_ID C00050216 ,
InChIKey PJWMPFHZHLGWCB-AYKPNHTDNA-N
InChICode InChI=1S/C77H120O41/c1-26-54(108-29(4)80)44(89)49(94)66(105-26)112-56-28(3)107-69(60(51(56)96)116-67-50(95)45(90)55(27(2)106-67)111-65-53(98)57(34(83)24-104-65)113-63-46(91)40(85)32(81)22-102-63)118-71(101)77-18-17-72(5,6)19-31(77)30-11-12-37-73(7)15-14-39(74(8,25-79)36(73)13-16-75(37,9)76(30,10)20-38(77)84)110-70-61(117-68-48(93)43(88)42(87)35(21-78)109-68)58(52(97)59(115-70)62(99)100)114-64-47(92)41(86)33(82)23-103-64/h11-12,25-28,30-61,63-70,78,81-98H,13-24H2,1-10H3,(H,99,100)/t26-,27+,28-,30+,31+,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,51+,52+,53-,54-,55+,56+,57+,58+,59+,60-,61-,63+,64+,65+,66+,67+,68+,69+,70-,73+,74+,75-,76-,77-/m1/s1
SMILES [C@@H]1([C@@H]([C@H]([C@@H](OC1)O[C@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O[C@H]1CC[C@]2([C@H]([C@]1(C)C=O)CC[C@@]1([C@@H]2C=C[C@@H]2[C@]1(C[C@H]([C@@]1([C@H]2CC(CC1)(C)C)C(=O)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[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)OC(=O)C)C)C)O)C)C)C)C(=O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCaryophyllaceaeSaponaria officinalis Ref.
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