input word = C00061246

Metabolite InformationStructural formula
Name Neochebulagic acid
Formula C41H32O28
Mw 972.10801045
CAS RN 28196-46-5
C_ID C00061246
InChIKey MEUUWCKGFAIYFH-UHFFFAOYSA-N
InChICode InChI=1S/C41H32O28/c42-13-1-8(2-14(43)24(13)49)36(59)69-41-31(56)34-32(66-40(63)12(6-19(47)48)23-22-11(5-17(46)27(52)30(22)55)38(61)67-33(23)35(57)58)18(65-41)7-64-37(60)9-3-15(44)25(50)28(53)20(9)21-10(39(62)68-34)4-16(45)26(51)29(21)54/h1-5,12,18,23,31-34,41-46,49-56H,6-7H2,(H,47,48)(H,57,58)
SMILES O=C(O)CC(C(=O)OC1C2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC1C(O)C(OC(=O)c1cc(O)c(O)c(O)c1)O2)C1c2c(cc(O)c(O)c2O)C(=O)OC1C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePhyllanthaceaePhyllanthus emblica Ref.
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