input word = C00051030

Metabolite InformationStructural formula
Name Javanicoside B
Formula C32H44O16
Mw 684.26293536
CAS RN 713503-92-5
C_ID C00051030
InChIKey NLCZJLRVAIBIDP-WFCLBVMNNA-N
InChICode InChI=1S/C32H44O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h7,11-13,15-16,18-24,26,28,33,35-38,40H,6,8-10H2,1-5H3/t12-,13+,15-,16-,18-,19+,20-,21-,22-,23-,24-,26+,28-,30+,31-,32+/m1/s1
SMILES COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)C(=O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C[C@@H](C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSimaroubaceaeBrucea javanica Ref.
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