input word = C00054395

Metabolite InformationStructural formula
Name Deacetylnomilinate 17-glucoside
Deacetylnomilinic acid 17-O-beta-D-glucoside
Formula C32H46O15
Mw 670.2836708
CAS RN 125107-16-6
C_ID C00054395
InChIKey KHVQVGJVQGOROB-VIWLNRHZSA-N
InChICode InChI=1S/C32H46O15/c1-28(2,43)17-10-19(35)31(5)16(30(17,4)18(34)11-20(36)37)6-8-29(3,32(31)25(47-32)26(41)42)24(14-7-9-44-13-14)46-27-23(40)22(39)21(38)15(12-33)45-27/h7,9,13,15-18,21-25,27,33-34,38-40,43H,6,8,10-12H2,1-5H3,(H,36,37)(H,41,42)/t15-,16-,17+,18-,21-,22+,23-,24+,25-,27+,29+,30-,31+,32-/m1/s1
SMILES CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@](C)([C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccoc3)[C@@]23O[C@@H]3C(=O)O)[C@@]1(C)[C@H](O)CC(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRutaceaeCitrus paradisi Ref.
PlantaeRutaceaeCitrus sinensis Ref.
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