input word = C00001010

Metabolite InformationStructural formula
Name Theasinensin A
Formula C44H34O22
Mw 914.15417278
CAS RN 89064-31-3
C_ID C00001010 ,
InChIKey YUULFXAQUWEYNP-LQJAXTRHNA-N
InChICode InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1
SMILES c1(cc2c(c(c1)O)C[C@H]([C@H](O2)c1cc(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)OC(=O)c1cc(c(c(c1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
PlantaeTheaceaeThea sinensis Ref.
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