input word = C00009347

Metabolite InformationStructural formula
Name Theogallinin
Formula C36H32O21
Mw 800.14360809
CAS RN 144207-58-9
C_ID C00009347 ,
InChIKey YTEPTVNKATZITA-KSGSRHAXNA-N
InChICode InChI=1S/C36H32O21/c37-11-3-15(38)12-7-22(56-33(50)10-1-16(39)26(44)17(40)2-10)32(55-21(12)4-11)13-5-18(41)28(46)30(48)24(13)25-14(6-19(42)29(47)31(25)49)34(51)57-23-9-36(54,35(52)53)8-20(43)27(23)45/h1-6,20,22-23,27,32,37-49,54H,7-9H2,(H,52,53)/t20-,22-,23-,27-,32+,36+/m1/s1
SMILES c1(cc(c(c(c1c1c(cc(c(c1O)O)O)[C@@H]1Oc2c(C[C@H]1OC(=O)c1cc(c(c(c1)O)O)O)c(cc(c2)O)O)O)O)O)C(=O)O[C@@H]1C[C@](C[C@H]([C@H]1O)O)(O)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis var. assamica Ref.
zoom in