input word = C00057919

Metabolite InformationStructural formula
Name 1,2,2'-Trisinapoylgentiobiose
Formula C45H52O23
Mw 960.28993797
CAS RN 155380-01-1
C_ID C00057919
InChIKey HVHNDGOZMSAQDC-PKCRMPFFSA-N
InChICode InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3/b10-7+,11-8+,12-9+/t30-,31-,38-,39-,40+,41+,42-,43-,44-,45+/m1/s1
SMILES O[C@H]1[C@H](O)[C@@H](CO[C@H]2[C@H](OC(/C=C/C3=CC(OC)=C(O)C(OC)=C3)=O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O[C@@H](OC(/C=C/C4=CC(OC)=C(O)C(OC)=C4)=O)[C@@H]1OC(/C=C/C5=CC(OC)=C(O)C(OC)=C5)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaeBrassica oleracea var. italica Ref.
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