input word = C00019940

Metabolite InformationStructural formula
Name Khelmarin A
Formula C33H32O8
Mw 556.209718
CAS RN 131580-37-5
C_ID C00019940 ,
InChIKey KEMANLIKQHOKAN-REMWNZQGNA-N
InChICode InChI=1S/C33H32O8/c1-8-31(2,3)24-27-18(11-14-22(35)38-27)26(19-15-16-32(4,5)41-28(19)24)39-29-23-20(40-33(6,7)30(29)36)12-9-17-10-13-21(34)37-25(17)23/h8-16,29-30,36H,1H2,2-7H3/t29-,30-/m0/s1
SMILES C=CC(C)(C)c1c2c(c(O[C@H]3c4c(ccc5ccc(=O)oc45)OC(C)(C)[C@H]3O)c3ccc(=O)oc13)C=CC(C)(C)O2
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRutaceaeCitrus hassaku Ref.
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