input word = C00056729

Metabolite InformationStructural formula
Name Isoobacunoic acid 17-O-beta-D-glucoside
Formula C32H44O14
Mw 652.27310612
CAS RN 125225-95-8
C_ID C00056729
InChIKey GFDDIOAHWBGUTE-UJIBJULZSA-N
InChICode InChI=1S/C32H44O14/c1-28(2)17-10-18(34)31(5)16(30(17,4)19(45-28)11-20(35)36)6-8-29(3,32(31)25(46-32)26(40)41)24(14-7-9-42-13-14)44-27-23(39)22(38)21(37)15(12-33)43-27/h7,9,13,15-17,19,21-25,27,33,37-39H,6,8,10-12H2,1-5H3,(H,35,36)(H,40,41)/t15-,16-,17+,19+,21-,22+,23-,24+,25-,27+,29+,30-,31+,32-/m1/s1
SMILES O[C@H]1[C@H](O[C@@H](C2=COC=C2)[C@@]3(C)[C@@]4(O[C@@H]4C(O)=O)[C@@](C(C[C@]5([H])[C@]6(C)[C@H](CC(O)=O)OC5(C)C)=O)(C)[C@]6([H])CC3)O[C@H](CO)[C@@H](O)[C@@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRutaceaeCitrus paradisii Ref.
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