input word = C00064073

Metabolite InformationStructural formula
Name Neochebulinic acid
Formula C41H34O28
Mw 974.12366051
CAS RN 18913-60-5
C_ID C00064073
InChIKey LMHADULVMWIGNJ-UHFFFAOYSA-N
InChICode InChI=1S/C41H34O28/c42-15-1-10(2-16(43)26(15)51)36(59)64-9-22-32(66-40(63)14(8-23(49)50)25-24-13(7-21(48)29(54)30(24)55)39(62)67-33(25)35(57)58)34(68-37(60)11-3-17(44)27(52)18(45)4-11)31(56)41(65-22)69-38(61)12-5-19(46)28(53)20(47)6-12/h1-7,14,22,25,31-34,41-48,51-56H,8-9H2,(H,49,50)(H,57,58)
SMILES O=C(O)CC(C(=O)OC1C(COC(=O)c2cc(O)c(O)c(O)c2)OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1OC(=O)c1cc(O)c(O)c(O)c1)C1c2c(cc(O)c(O)c2O)C(=O)OC1C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCombretaceaeTerminalia chebula Ref.
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