input word = C00055531

Metabolite InformationStructural formula
Name Bicornin
Formula C48H32O30
Mw 1088.09783969
CAS RN 124854-12-2
C_ID C00055531
InChIKey DOTJYWQAPHIAIF-ATLYOFKDSA-N
InChICode InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)39(28)75-46(14)69/h1-9,26,38,40-41,48-64H,10H2/t26-,38-,40+,41-,48+/m1/s1
SMILES O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3Oc3c(O)cc4c(=O)oc5c(O)c(O)cc(c5c4c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLythraceaeTrapa bicornis Ref.
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