input word = C00049624

Metabolite InformationStructural formula
Name Aurantoside E
(-)-Aurantoside E
Formula C38H48Cl2N2O15
Mw 842.2431743
CAS RN 233608-98-5
C_ID C00049624 ,
InChIKey BJBQDBKMVBSDFN-VRVKGPNWNA-N
InChICode InChI=1S/C38H48Cl2N2O15/c1-19(39)12-11-14-21(40)13-9-7-5-4-6-8-10-15-23(43)27-29(47)22(16-26(41)45)42(35(27)51)36-33(30(48)24(44)17-53-36)57-37-32(50)31(49)25(18-54-37)56-38-34(52-3)28(46)20(2)55-38/h4-15,20,22,24-25,28,30-34,36-38,43-44,46,48-50H,16-18H2,1-3H3,(H2,41,45)/b5-4+,8-6+,9-7+,14-11+,15-10+,19-12-,21-13-,27-23-/t20-,22+,24+,25-,28-,30+,31-,32+,33-,34-,36-,37+,38+/m1/s1
SMILES C1[C@@H]([C@@H]([C@H]([C@@H](O1)N1[C@H](C(=O)/C(=C(\C=C\C=C\C=C\C=C\C=C(/Cl)\C=C\C=C(/Cl)\C)/O)/C1=O)CC(=O)N)O[C@H]1[C@H]([C@@H]([C@@H](CO1)O[C@H]1[C@@H]([C@@H]([C@H](O1)C)O)OC)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction) L-Arg L-Asp Secologanin
Organism
Kingdom Family Species Reference
--Siliquariaspongia japonica Ref.
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