input word = C00051446

Metabolite InformationStructural formula
Name Malonyl shisonin
Formula C39H39O21
Mw 843.19838331
CAS RN 123536-63-0
C_ID C00051446
InChIKey LXXIKIBJTGUQMG-MGJKDMMQNA-O
InChICode InChI=1S/C39H38O21.ClH/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45;/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46);1H/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-;/m1./s1
SMILES Cl.O=COCC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataePerilla frutescens var.crispa Ref.
PlantaeLabiataePerilla ocimoides var.crispa Ref.
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