input word = C00035901

Metabolite InformationStructural formula
Name Yadanzioside K
Formula C36H48O18
Mw 768.28406473
CAS RN 101559-98-2
C_ID C00035901 ,
InChIKey YJWLVGXIHBVPPC-MDWZMJQENA-N
InChICode InChI=1S/C36H48O18/c1-13(33(4,5)54-15(3)38)8-20(40)52-26-28-35-12-49-36(28,32(47)48-7)29(45)24(44)27(35)34(6)10-17(39)25(14(2)16(34)9-19(35)51-30(26)46)53-31-23(43)22(42)21(41)18(11-37)50-31/h8,16,18-19,21-24,26-29,31,37,41-45H,9-12H2,1-7H3/b13-8+/t16-,18-,19-,21-,22+,23-,24-,26+,27-,28-,29-,31+,34-,35-,36+/m1/s1
SMILES C1(=O)C(=C([C@@H]2[C@@](C1)([C@@H]1[C@@]34[C@@H](C2)OC(=O)[C@H]([C@H]3[C@]([C@@H]([C@@H]1O)O)(C(=O)OC)OC4)OC(=O)/C=C(/C(C)(OC(=O)C)C)\C)C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSimaroubaceaeBrucea amarissima (Lour.) Desv.ex B.A.Gomes Ref.
PlantaeSimaroubaceaeBrucea javanica Ref.
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OrganismBrucea amarissima (Lour.) Desv.ex B.A.Gomes
ReferenceKim,Phytochem.,65,(2004),3167