input word = C00056518

Metabolite InformationStructural formula
Name Isochestanin
Formula C40H42O26
Mw 938.19643152
CAS RN 115356-01-9
C_ID C00056518
InChIKey UJJJMPAJSVUXAT-HUSRFXDFSA-N
InChICode InChI=1S/C40H42O26/c41-8-23-26(51)28(53)31(56)39(62-23)65-35-17(44)1-12(2-18(35)45)10-60-37(58)14-5-21(48)34(22(49)6-14)64-33-15(7-16(43)25(50)30(33)55)38(59)61-11-13-3-19(46)36(20(47)4-13)66-40-32(57)29(54)27(52)24(9-42)63-40/h1-7,23-24,26-29,31-32,39-57H,8-11H2/t23-,24-,26-,27-,28+,29+,31-,32-,39+,40+/m1/s1
SMILES O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1cc(O)c(Oc2c(C(=O)OCc3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)cc(O)c(O)c2O)c(O)c1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFagaceaeCastanea mollissima Ref.
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