input word = C00005990

Metabolite InformationStructural formula
Name Variabiloside B
Formula C42H46O23
Mw 918.24298778
CAS RN 113349-36-3
C_ID C00005990 ,
InChIKey MTAIYYRXJVZTFX-OQHBWAMXNA-N
InChICode InChI=1S/C42H46O23/c1-15-28(49)31(52)34(55)40(59-15)58-14-25-38(64-26(48)9-4-16-2-6-18(44)7-3-16)33(54)36(57)42(63-25)65-39-30(51)27-22(47)11-19(60-41-35(56)32(53)29(50)24(13-43)62-41)12-23(27)61-37(39)17-5-8-20(45)21(46)10-17/h2-12,15,24-25,28-29,31-36,38,40-47,49-50,52-57H,13-14H2,1H3/b9-4-/t15-,24+,25+,28+,29-,31+,32+,33+,34+,35-,36-,38+,40-,41-,42+/m1/s1
SMILES c1(cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO[C@H]1[C@H]([C@H]([C@H]([C@H](O1)C)O)O)O)OC(=O)/C=C\c1ccc(cc1)O)O)O)c1ccc(c(c1)O)O)O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLonganiaceaeStrychnos variabilis Ref.
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