input word = C00053929

Metabolite InformationStructural formula
Name Betavulgaroside VIII
Formula C46H68O20
Mw 940.43039462
CAS RN 178535-52-9
C_ID C00053929
InChIKey GJDSPKMNYRVQEF-MRJQTJJCSA-N
InChICode InChI=1S/C46H68O20/c1-19-7-8-20-21(15-19)23-9-10-26-44(4)13-12-27(63-42-33(54)35(32(53)36(65-42)38(58)59)64-40(34(55)37(56)57)61-18-28(48)49)43(2,3)25(44)11-14-45(26,5)46(23,6)16-22(20)39(60)66-41-31(52)30(51)29(50)24(17-47)62-41/h9,20-22,24-27,29-36,40-42,47,50-55H,1,7-8,10-18H2,2-6H3,(H,48,49)(H,56,57)(H,58,59)/t20?,21-,22+,24-,25+,26-,27+,29-,30+,31-,32+,33-,34-,35+,36+,40+,41+,42-,44+,45-,46-/m1/s1
SMILES OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)O[C@H]1OC([C@@H]2C(CCC(C3)=C)[C@]3([H])C4=CC[C@@]([C@](CC[C@H](O[C@H]5[C@H](O)[C@@H](O[C@H](OCC(O)=O)[C@H](O)C(O)=O)[C@H](O)[C@@H](C(O)=O)O5)C6(C)C)(C)[C@@]6([H])CC7)([H])[C@]7(C)[C@]4(C)C2)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeChenopodiaceaeBeta vulgaris Ref.
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