input word = C00013290

Metabolite InformationStructural formula
Name Theadibenzotropolone A
Formula C50H38O21
Mw 974.19055828
CAS RN 476645-32-6
C_ID C00013290 ,
InChIKey ONLPRKIUWSLKFG-MPHRAJERNA-N
InChICode InChI=1S/C50H38O21/c51-19-6-28(54)24-13-34(60)48(69-36(24)9-19)23-12-33(59)45(65)41-22(23)3-18(5-32(58)44(41)64)50(67)71-39-15-26-30(56)8-21(53)11-38(26)68-47(39)17-1-16-2-27(42(62)46(66)40(16)43(63)31(57)4-17)49-35(61)14-25-29(55)7-20(52)10-37(25)70-49/h1-12,34-35,39,47-49,51-56,59-62,65-66H,13-15H2,(H,57,63)(H,58,64)/t34-,35+,39+,47+,48-,49+/m1/s1
SMILES [C@@H]1([C@H](Cc2c(O1)cc(cc2O)O)O)c1c(c(c2c(c1)cc(cc(c2=O)O)[C@H]1[C@H](Cc2c(O1)cc(cc2O)O)OC(=O)c1cc(c(=O)c2c(c1)c(cc(c2O)O)[C@H]1Oc2c(C[C@H]1O)c(cc(c2)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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