input word = C00040066

Metabolite InformationStructural formula
Name Premnaodoroside E
(-)-Premnaodoroside E
Formula C42H62O20
Mw 886.38344442
CAS RN 260803-63-2
C_ID C00040066 ,
InChIKey JXGWKVGGSXIIQW-ZMRNRJLVNA-N
InChICode InChI=1S/C42H62O20/c1-17(13-55-37(53)23-15-57-39(29-19(3)25(45)9-21(23)29)61-41-35(51)33(49)31(47)27(11-43)59-41)7-5-6-8-18(2)14-56-38(54)24-16-58-40(30-20(4)26(46)10-22(24)30)62-42-36(52)34(50)32(48)28(12-44)60-42/h15-18,21-22,25-36,39-52H,3-14H2,1-2H3/t17-,18-,21+,22+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-/m0/s1
SMILES C1=C([C@@H]2[C@H]([C@@H](O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=C)[C@H](C2)O)C(=O)OC[C@@H](C)CCCC[C@@H](COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H](C2=C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataePremna subscandens Ref.
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