input word = C00048569

Metabolite InformationStructural formula
Name Yemuoside YM31
(+)-Yemuoside YM31
Formula C57H90O26
Mw 1190.57203305
CAS RN 1169768-91-5
C_ID C00048569 ,
InChIKey KBHBZLGXNVNWDM-HKCDYMOPNA-N
InChICode InChI=1S/C57H90O26/c1-23-9-14-57(52(73)83-50-44(72)40(68)37(65)30(79-50)21-76-47-42(70)39(67)36(64)29(18-58)78-47)16-15-55(5)25(26(57)17-23)7-8-32-53(3)12-11-33(54(4,22-59)31(53)10-13-56(32,55)6)80-51-46(82-49-43(71)38(66)34(62)24(2)77-49)45(28(61)20-75-51)81-48-41(69)35(63)27(60)19-74-48/h7,24,26-51,58-72H,1,8-22H2,2-6H3/t24-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-,46+,47+,48-,49-,50-,51-,53-,54-,55+,56+,57-/m0/s1
SMILES C1[C@@H]2[C@](CCC1=C)(CC[C@@]1(C2=CC[C@H]2[C@]1(CC[C@@H]1[C@@]2(CC[C@@H]([C@]1(CO)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)C)C)C)C(=O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLardizabalaceaeStauntonia chinensis Ref.
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