input word = C00054395

Metabolite InformationStructural formula
Name Deacetylnomilinate 17-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 C[C@]([C@]1([H])CC2)(C(C[C@@H](C(C)(O)C)[C@]1(C)[C@H](O)CC(O)=O)=O)[C@]3(O[C@@H]3C(O)=O)[C@@]2([C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C5=COC=C5)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRutaceaeCitrus paradisi Ref.
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