input word = C00050517

Metabolite InformationStructural formula
Name 3-O-alpha-L-Arabinopyranosyl hederagenin 28-O-alpha-L-rhamnopyranosyl ester
Formula C41H66O12
Mw 750.45542757
CAS RN 639515-41-6
C_ID C00050517
InChIKey JIAZWFZSNYBPNC-LLJOFIFVSA-N
InChICode InChI=1S/C41H66O12/c1-21-28(44)30(46)32(48)34(51-21)53-35(49)41-16-14-36(2,3)18-23(41)22-8-9-26-37(4)12-11-27(52-33-31(47)29(45)24(43)19-50-33)38(5,20-42)25(37)10-13-40(26,7)39(22,6)15-17-41/h8,21,23-34,42-48H,9-20H2,1-7H3/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
SMILES C[C@@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaeClematis tangutica Ref.
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