input word = C00049625

Metabolite InformationStructural formula
Name Aurantoside F
Formula C40H50Cl2N2O15
Mw 868.25882436
CAS RN 233608-99-6
C_ID C00049625 ,
InChIKey PLUSNOWKJZSMMW-IMMVAQPENA-N
InChICode InChI=1S/C40H50Cl2N2O15/c1-21(41)14-10-9-12-16-23(42)15-11-7-5-4-6-8-13-17-25(45)29-31(49)24(18-28(43)47)44(37(29)53)38-35(32(50)26(46)19-55-38)59-39-34(52)33(51)27(20-56-39)58-40-36(54-3)30(48)22(2)57-40/h4-17,22,24,26-27,30,32-36,38-40,45-46,48,50-52H,18-20H2,1-3H3,(H2,43,47)/b5-4+,8-6+,10-9+,11-7+,16-12+,17-13+,21-14-,23-15-,29-25-/t22-,24+,26-,27-,30+,32-,33-,34+,35-,36-,38+,39+,40+/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\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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