input word = C00047991

Metabolite InformationStructural formula
Name Melitidin
Formula C33H40O18
Mw 724.22146448
CAS RN 1162664-58-5
C_ID C00047991 ,
InChIKey NEFQWEGQYZRALY-GAIFLWAHNA-N
InChICode InChI=1S/C33H40O18/c1-13-25(40)27(42)29(44)31(47-13)51-30-28(43)26(41)21(12-46-23(39)11-33(2,45)10-22(37)38)50-32(30)48-16-7-17(35)24-18(36)9-19(49-20(24)8-16)14-3-5-15(34)6-4-14/h3-8,13,19,21,25-32,34-35,40-45H,9-12H2,1-2H3,(H,37,38)/t13-,19-,21+,25-,26+,27+,28-,29+,30+,31-,32+,33+/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRutaceaeCitrus aurantium Ref.
PlantaeRutaceaeCitrus bergamia Ref.
PlantaeRutaceaeCitrus reticulata Ref.
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OrganismCitrus bergamia
ReferenceDonna,J.Nat.Prod.,72,(2009),1352