input word = C00056964

Metabolite InformationStructural formula
Name Obacunone 17-glucoside
Formula C32H42O13
Mw 634.26254143
CAS RN 123564-64-7
C_ID C00056964
InChIKey MXZVBPOYCKIXHN-FNBRAXOMSA-N
InChICode InChI=1S/C32H42O13/c1-28(2)18-12-19(34)31(5)17(29(18,3)9-7-20(35)44-28)6-10-30(4,32(31)25(45-32)26(39)40)24(15-8-11-41-14-15)43-27-23(38)22(37)21(36)16(13-33)42-27/h7-9,11,14,16-18,21-25,27,33,36-38H,6,10,12-13H2,1-5H3,(H,39,40)/t16-,17-,18+,21-,22+,23-,24+,25+,27+,29-,30+,31+,32-/m1/s1
SMILES O=C1OC(C)(C)[C@@](CC([C@]([C@@]2([C@H](C(O)=O)O2)[C@@]([C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C4=COC=C4)(C)CC5)(C)[C@@]65[H])=O)([H])[C@]6(C)C=C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRutaceaeCitrus unshiu Ref.
zoom in