input word = C00049621

Metabolite InformationStructural formula
Name Aurantoside A
Formula C36H46Cl2N2O15
Mw 816.22752424
CAS RN 137895-70-6
C_ID C00049621 ,
InChIKey NLZFTTQPFPQXDX-CYVQMNASNA-N
InChICode InChI=1S/C36H46Cl2N2O15/c1-17(37)13-19(38)11-9-7-5-4-6-8-10-12-21(41)25-27(45)20(14-24(39)43)40(33(25)49)34-31(28(46)22(42)15-51-34)55-35-30(48)29(47)23(16-52-35)54-36-32(50-3)26(44)18(2)53-36/h4-13,18,20,22-23,26,28-32,34-36,41-42,44,46-48H,14-16H2,1-3H3,(H2,39,43)/b5-4+,8-6+,9-7+,12-10+,17-13-,19-11-,25-21+/t18-,20-,22+,23+,26+,28+,29+,30+,31+,32+,34-,35+,36+/m0/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(\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.
--Theonella swinhoei Ref.
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