input word = C00051032

Metabolite InformationStructural formula
Name Javanicoside D
Formula C35H48O17
Mw 740.28915011
CAS RN 713503-94-7
C_ID C00051032
InChIKey BZHBPAJGRSEIHP-DCKUYRQJNA-N
InChICode InChI=1S/C35H48O17/c1-7-14(32(3,4)46)8-19(37)52-25-27-34-12-48-35(27,31(45)47-6)28(43)24(42)26(34)33(5)10-16(20(38)13(2)15(33)9-18(34)51-29(25)44)49-30-23(41)22(40)21(39)17(11-36)50-30/h8,10,13,15,17-18,21-28,30,36,39-43,46H,7,9,11-12H2,1-6H3/b14-8+/t13-,15-,17+,18+,21+,22-,23+,24+,25+,26+,27+,28-,30+,33-,34+,35-/m0/s1
SMILES CC/C(=CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3[C@H](C)C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)OC)OC[C@]32[C@@H]14)C(C)(C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSimaroubaceaeBrucea javanica Ref.
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