input word = C00005785

Metabolite InformationStructural formula
Name Limocitrol 3-neohesperidoside
Formula C30H36O18
Mw 684.19016435
CAS RN 122327-80-4
C_ID C00005785 ,
InChIKey JVQRCEFGFJTAPU-XARQUDCPNA-N
InChICode InChI=1S/C30H36O18/c1-9-15(33)19(37)21(39)29(44-9)48-28-20(38)16(34)13(8-31)45-30(28)47-27-18(36)14-17(35)25(42-3)22(40)26(43-4)24(14)46-23(27)10-5-6-11(32)12(7-10)41-2/h5-7,9,13,15-16,19-21,28-35,37-40H,8H2,1-4H3/t9-,13+,15-,16+,19+,20+,21-,28+,29-,30-/m0/s1
SMILES c1(c(c(c2c(c1OC)oc(c(c2=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)C)c1ccc(c(c1)OC)O)O)OC)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeCassia fistula Ref.
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