input word = C00009362

Metabolite InformationStructural formula
Name Camelliatannin B
Formula C49H36O27
Mw 1056.14439595
CAS RN 138256-94-7
C_ID C00009362 ,
InChIKey PRJAEVACRCEGBP-KFWRTVTNNA-N
InChICode InChI=1S/C49H36O27/c50-15-2-1-10(3-16(15)51)42-21(56)4-11-23(73-42)8-17(52)27(32(11)58)30-29-31-28(39(65)41(67)40(29)66)26-14(7-20(55)35(61)38(26)64)48(70)76-45(44(30)75-49(31)71)43-22(57)9-72-46(68)12-5-18(53)33(59)36(62)24(12)25-13(47(69)74-43)6-19(54)34(60)37(25)63/h1-3,5-8,21-22,30,42-45,50-67H,4,9H2/t21-,22-,30+,42-,43-,44+,45+/m1/s1
SMILES [C@H]1([C@H]2[C@@H]3[C@H](c4c(O)c(c(c(c5c(C(=O)O2)cc(c(c5O)O)O)c4C(=O)O3)O)O)c2c(c3c(cc2O)O[C@@H]([C@@H](C3)O)c2ccc(c(c2)O)O)O)[C@H](O)COC(=O)c2c(c(c(c(c2)O)O)O)c2c(cc(c(c2O)O)O)C(=O)O1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia japonica Ref.
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