input word = C00055344

Metabolite InformationStructural formula
Name Calenduloside A
Formula C42H68O13
Mw 780.46599226
CAS RN 32725-74-9
C_ID C00055344
InChIKey WIGHCPZBXOGLKE-OMKAWYFNSA-N
InChICode InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-34-32(49)30(47)33(24(20-44)53-34)55-35-31(48)29(46)28(45)23(19-43)52-35/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24+,25-,26+,27-,28-,29-,30+,31+,32+,33+,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)CO)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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