input word = C00055345

Metabolite InformationStructural formula
Name Calenduloside G methyl ester
Formula C43H68O14
Mw 808.46090688
CAS RN 155740-15-1
C_ID C00055345
InChIKey LZWQMJKDWBMYDJ-BYKOXTSZSA-N
InChICode InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)/t22-,23+,24-,25+,26-,27-,28-,29+,30-,31+,32-,33-,35-,36+,40-,41+,42+,43-/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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H](O6)C(OC)=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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