input word = C00058428

Metabolite InformationStructural formula
Name Clematichinenoside B
Formula C70H114O35
Mw 1514.71406542
CAS RN 165245-12-5
C_ID C00058428
InChIKey BCFDXLPPHIQFBU-XJPDAGPNSA-N
InChICode InChI=1S/C70H114O35/c1-26-38(76)43(81)48(86)58(94-26)101-53-32(21-72)97-60(50(88)45(53)83)102-54-33(22-73)98-61(51(89)46(54)84)105-64(91)70-17-15-65(3,4)19-29(70)28-9-10-36-66(5)13-12-37(67(6,25-74)35(66)11-14-69(36,8)68(28,7)16-18-70)100-63-56(40(78)30(75)23-92-63)104-62-52(90)55(39(77)27(2)95-62)103-57-47(85)42(80)34(24-93-57)99-59-49(87)44(82)41(79)31(20-71)96-59/h9,26-27,29-63,71-90H,10-25H2,1-8H3/t26-,27-,29-,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-,62-,63-,66-,67-,68+,69+,70-/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaeClematis chinensis Ref.
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