input word = C00053743

Metabolite InformationStructural formula
Name Rhodenthoside A
Formula C42H58O22
Mw 914.34197354
CAS RN 158848-18-1
C_ID C00053743
InChIKey NFTKPZDGVJFCAB-APFDVHGWSA-N
InChICode InChI=1S/C42H58O22/c1-5-21-23(25(36(52)53)17-59-39(21)63-41-34(50)32(48)30(46)27(15-43)61-41)10-12-57-29(45)14-19(3)8-7-9-20(4)38(56)58-13-11-24-22(6-2)40(60-18-26(24)37(54)55)64-42-35(51)33(49)31(47)28(16-44)62-42/h5-6,9,14,17-18,21-24,27-28,30-35,39-44,46-51H,1-2,7-8,10-13,15-16H2,3-4H3,(H,52,53)(H,54,55)/b19-14+,20-9+
SMILES C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)/C=C(C)CC/C=C(C)C(=O)OCCC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeGentianaceaeGentiana rhodantha Ref.
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