input word = C00044051

Metabolite InformationStructural formula
Name 2-(beta-D-glucopyranosyloxy)-3,16,20-trihydroxy-9-methyl-19-norlanosta-5,24-diene-22-one
Formula C36H56O12
Mw 680.37717725
CAS RN 129344-77-0
C_ID C00044051 ,
InChIKey KHZCBNXYSLTLON-QOQLGSPENA-N
InChICode InChI=1S/C36H56O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-12,18-22,25-30,37-38,41-46H,10,13-16H2,1-8H3/b12-11+/t18-,19-,20+,21-,22+,25-,26+,27-,28+,29+,30-,33+,34-,35+,36+/m1/s1
SMILES [C@@H]1([C@@H]([C@@H](CO)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](C(C2=CC[C@@H]3[C@]([C@@H]2C1)(C(=O)C[C@]1([C@]3(C[C@H]([C@@H]1[C@](C(=O)/C=C/C(C)(O)C)(O)C)O)C)C)C)(C)C)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePlantaginaceaePicrorhiza scrophulariiflora Ref.
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OrganismPicrorhiza scrophulariiflora
ReferenceLi,Phytochem.,48,(1998),537