input word = C00054776

Metabolite InformationStructural formula
Name Calendulaglycoside C 6'-butyl ester
Formula C52H84O19
Mw 1012.5606805
CAS RN 917988-47-7
C_ID C00054776
InChIKey MGYFZCUYTCZBNN-CUWBYJHPSA-N
InChICode InChI=1S/C52H84O19/c1-9-10-21-65-42(63)41-38(61)40(69-43-36(59)34(57)32(55)27(23-53)66-43)39(62)45(70-41)68-31-14-15-49(6)29(48(31,4)5)13-16-51(8)30(49)12-11-25-26-22-47(2,3)17-19-52(26,20-18-50(25,51)7)46(64)71-44-37(60)35(58)33(56)28(24-54)67-44/h11,26-41,43-45,53-62H,9-10,12-24H2,1-8H3/t26-,27+,28+,29-,30+,31-,32-,33+,34-,35-,36+,37+,38-,39+,40-,41-,43-,44-,45+,49-,50+,51+,52-/m0/s1
SMILES [H][C@@]1(C2=CC[C@]3([H])[C@@]4(C)CC[C@H](O[C@H]5[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O6)[C@H](O)[C@@H](C(OCCCC)=O)O5)C(C)(C)[C@]4([H])CC[C@]37C)CC(C)(C)CC[C@]1(C(O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@H](O8)CO)=O)CC[C@]27C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeCalendula officinalis Ref.
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