input word = C00061115

Metabolite InformationStructural formula
Name Phyllanthusiin U
Formula C40H28O26
Mw 924.08688107
CAS RN 256653-38-0
C_ID C00061115
InChIKey BOLICFQQOUMNJR-BREJBDAJSA-N
InChICode InChI=1S/C40H28O26/c41-13-1-8(2-14(42)24(13)48)34(54)66-40-33-32-30(62-38(58)12(6-19(46)47)23-22-11(37(57)65-33)5-17(45)27(51)31(22)63-39(23)59)18(61-40)7-60-35(55)9-3-15(43)25(49)28(52)20(9)21-10(36(56)64-32)4-16(44)26(50)29(21)53/h1-5,12,18,23,30,32-33,40-45,48-53H,6-7H2,(H,46,47)/t12?,18-,23?,30-,32+,33-,40+/m1/s1
SMILES O=C(O)CC1C(=O)OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C1C(=O)O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeNymphaeaceaeNymphaea alba Ref.
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