input word = C00052987

Metabolite InformationStructural formula
Name Dehydrotomatine
Formula C50H81NO21
Mw 1031.53010866
CAS RN 157604-98-3
C_ID C00052987
InChIKey BYMOGFTUZUEFHY-SIUCFGLGSA-N
InChICode InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3/t20-,21-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1
SMILES OC[C@H]1O[C@](O[C@H](C2)CC[C@@]3(C)C2=CC[C@]4([H])[C@]3([H])CC[C@@]5(C)[C@@]4([H])C[C@@]6([H])[C@]5([H])[C@H](C)[C@@]7(NC[C@@H](C)CC7)O6)([H])[C@H](O)[C@@H](O)[C@H]1O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]9([H])OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@]%10([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%10
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeLycopersicon esculentum Ref.
PlantaeSolanaceaeSolanum lycopersicum Ref.
zoom in