input word =
C00056729
Metabolite Information
Structural formula
Name
Isoobacunoic acid 17-O-beta-D-glucoside
Isoobacunoic acid 17-O-beta-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
CC1(C)O[C@@H](CC(=O)O)[C@]2(C)[C@H]3CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(=O)O)[C@]3(C)C(=O)C[C@@H]12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom
Family
Species
Reference
Plantae
Rutaceae
Citrus paradisi
Ref.
Plantae
Rutaceae
Citrus paradisii
Ref.
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