input word = C00042255

Metabolite InformationStructural formula
Name Aurantoside I
(-)-Aurantoside I
Formula C34H45ClN2O15
Mw 756.25084649
CAS RN 845553-24-4
C_ID C00042255 ,
InChIKey ITJHGHYWTXMLCW-FVTVQESCNA-N
InChICode InChI=1S/C34H45ClN2O15/c1-16(35)11-9-7-5-4-6-8-10-12-19(38)23-25(42)18(13-22(36)40)37(31(23)46)32-29(26(43)20(39)14-48-32)52-33-28(45)27(44)21(15-49-33)51-34-30(47-3)24(41)17(2)50-34/h4-12,17-18,20-21,24,26-30,32-34,38-39,41,43-45H,13-15H2,1-3H3,(H2,36,40)/b5-4+,8-6+,9-7+,12-10+,16-11-,23-19-/t17-,18+,20-,21-,24-,26-,27-,28+,29-,30+,32-,33+,34-/m1/s1
SMILES [C@@H]1(C(=O)/C(=C(\C=C\C=C\C=C\C=C\C=C(\C)/Cl)/O)/C(=O)N1[C@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)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)CC(=O)N
Start Substs in Alk. Biosynthesis (Prediction) L-Arg L-Asp Secologanin
Organism
Kingdom Family Species Reference
--Theonella swinhoei Ref.
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