input word = C00054778

Metabolite InformationStructural formula
Name Calenduloside H methyl ester
Formula C49H78O19
Mw 970.51373031
CAS RN 155740-14-0
C_ID C00054778
InChIKey FBNHNCMZFHURCE-IGKQOAJFSA-N
InChICode InChI=1S/C49H78O19/c1-44(2)15-17-49(43(61)68-41-34(57)32(55)30(53)25(21-51)64-41)18-16-47(6)22(23(49)19-44)9-10-27-46(5)13-12-28(45(3,4)26(46)11-14-48(27,47)7)65-42-36(59)37(35(58)38(67-42)39(60)62-8)66-40-33(56)31(54)29(52)24(20-50)63-40/h9,23-38,40-42,50-59H,10-21H2,1-8H3/t23-,24+,25+,26-,27+,28-,29-,30+,31-,32-,33+,34+,35-,36+,37-,38-,40-,41-,42+,46-,47+,48+,49-/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(OC)=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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