input word = C00055343

Metabolite InformationStructural formula
Name Calendulaglycoside E
Formula C42H66O14
Mw 794.44525682
CAS RN 38424-95-2
C_ID C00055343
InChIKey OFLDMHFCMNKHGN-CCCRQOMDSA-N
InChICode InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)28(46)31(32(56-35)33(49)50)55-34-29(47)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28+,29+,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1
SMILES CC(CC[C@]1(C(O)=O)CC[C@]23C)(C[C@@]1([H])C2=CC[C@]4([H])[C@]5(CC[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O6)C(O)=O)C(C)([C@]5([H])CC[C@]43C)C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeCalendula officinalis Ref.
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