input word = C00056982

Metabolite InformationStructural formula
Name Obacunoic acid 17-glucoside
Formula C32H44O14
Mw 652.27310612
CAS RN 125107-17-7
C_ID C00056982
InChIKey OXLUYYPDQWGUIX-XFPTYDCXSA-N
InChICode InChI=1S/C32H44O14/c1-28(2,42)18-12-19(34)31(5)17(29(18,3)9-7-20(35)36)6-10-30(4,32(31)25(46-32)26(40)41)24(15-8-11-43-14-15)45-27-23(39)22(38)21(37)16(13-33)44-27/h7-9,11,14,16-18,21-25,27,33,37-39,42H,6,10,12-13H2,1-5H3,(H,35,36)(H,40,41)/b9-7+/t16?,17-,18?,21?,22?,23?,24?,25?,27?,29?,30?,31?,32?/m0/s1
SMILES CC(C(C([C@](C12C)([H])CCC(C(OC3C(O)C(O)C(O)C(O3)CO)C4=COC=C4)(C25C(O5)C(O)=O)C)(/C=C/C(O)=O)C)CC1=O)(O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRutaceaeCitrus paradisii Ref.
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