input word = C00044667

Metabolite InformationStructural formula
Name Cratoxyarborequinone B
Formula C49H54O9
Mw 786.37678332
CAS RN 410095-69-1
C_ID C00044667 ,
InChIKey NJNLSHFEGBVWNG-ZTKZIYFRNA-N
InChICode InChI=1S/C49H54O9/c1-27(2)14-12-16-29(5)20-21-58-39-26-37(51)44(45(52)32-18-10-9-11-19-32)49(56)42(39)33(22-30(6)17-13-15-28(3)4)41-38(57-8)25-35-43(48(41)55)47(54)40-34(46(35)53)23-31(7)24-36(40)50/h9-11,14-15,18-20,23-26,30,33,50-51,55-56H,12-13,16-17,21-22H2,1-8H3/b29-20+/t30-,33-/m0/s1
SMILES COc1cc2c(c(O)c1C(CC(C)CCC=C(C)C)c1c(OC/C=C(C)CCC=C(C)C)cc(O)c(C(=O)c3ccccc3)c1O)C(=O)c1c(O)cc(C)cc1C2=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeHypericaceaeCratoxylum sumatranum Ref.
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