input word = C00058003

Metabolite InformationStructural formula
Name Theacitrin A
Formula C37H28O18
Mw 760.12756409
CAS RN 201998-49-4
C_ID C00058003
InChIKey WCQMIZTZMRUYPY-ZDJLAWDKSA-N
InChICode InChI=1S/C37H28O18/c38-12-3-17(40)14-7-21(44)31(53-23(14)5-12)16-9-26(46)37(52)32(16)36(10-22(45)29(48)30(49)27(36)33(37)50)34-25(8-15-18(41)4-13(39)6-24(15)54-34)55-35(51)11-1-19(42)28(47)20(43)2-11/h1-6,9-10,21,25,31-32,34,38-45,47,49,52H,7-8H2/t21-,25-,31-,32+,34+,36-,37-/m1/s1
SMILES O=C1C(O)=C[C@@]2([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@@]1(O)C(=O)C=C([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)[C@H]12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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