input word = C00001592

Metabolite InformationStructural formula
Name Iresinin I
Formula C36H42N2O23
Mw 870.21783567
CAS RN 78413-55-5
C_ID C00001592 ,
InChIKey GTTSBGCXUNBAOH-QNVDVHHBNA-N
InChICode InChI=1S/C36H42N2O23/c1-36(56,9-21(40)41)10-22(42)57-11-20-23(43)25(45)29(61-34-27(47)24(44)26(46)28(60-34)33(54)55)35(59-20)58-19-7-13-6-17(32(52)53)38(16(13)8-18(19)39)3-2-12-4-14(30(48)49)37-15(5-12)31(50)51/h2-4,7-8,15,17,20,23-29,34-35,43-47,56H,5-6,9-11H2,1H3,(H6,39,40,41,48,49,50,51,52,53,54,55)/t15-,17-,20+,23+,24-,25-,26-,27+,28-,29+,34-,35+,36+/m0/s1
SMILES [C@@H]1([C@@H]([C@H]([C@@H](O[C@@H]1C(=O)O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc1c(cc2c(c1)C[C@H](/[N+]/2=C\C=C\1/C[C@H](NC(=C1)C(=O)O)C(=O)O)C(=O)[O-])O)COC(=O)C[C@@](CC(=O)O)(O)C)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr
Organism
Kingdom Family Species Reference
PlantaeAmaranthaceaeIresine herbstii Ref.
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