input word = C00051033

Metabolite InformationStructural formula
Name Javanicoside E
Formula C36H50O18
Mw 770.2997148
CAS RN 713503-95-8
C_ID C00051033
InChIKey RNORYGZHCHYTFY-CJLCAMBENA-N
InChICode InChI=1S/C36H50O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h10,13-14,16,18-19,22-29,31,37,41-45H,8-9,11-12H2,1-7H3/t13?,14-,16-,18+,19+,22+,23-,24+,25+,26+,27+,28+,29-,31+,34-,35+,36-/m0/s1
SMILES COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)[C@@H](C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)CC(C)C(C)(C)OC(C)=O)[C@@H]24
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSimaroubaceaeBrucea javanica Ref.
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