input word = C00009330

Metabolite InformationStructural formula
Name Camelliatannin G
Formula C49H34O29
Mw 1086.11857513
CAS RN 154524-53-5
C_ID C00009330 ,
InChIKey MMIYRWRTSJNIBU-AITRDNGGNA-N
InChICode InChI=1S/C49H34O29/c50-15-2-1-10(3-17(15)52)37-21(56)4-11-16(51)8-23-27(38(11)73-37)29-40-41(39-22(57)9-72-42(64)12-5-18(53)31(58)34(61)24(12)25-13(43(65)74-39)6-19(54)32(59)35(25)62)76-44(66)14-7-20(55)33(60)36(63)26(14)28-30(45(67)75-40)48(29,77-23)47(70)78-49(28,71)46(68)69/h1-3,5-8,21-22,29,37,39-41,50-63,71H,4,9H2,(H,68,69)/t21-,22-,29-,37-,39-,40+,41+,48+,49-/m1/s1
SMILES O=C1OC2[C@H]([C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OCC3O)OC(=O)c3cc(O)c(O)c(O)c3C3=C1C1(Oc4cc(O)c5c(c4[C@H]21)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C5)C(=O)OC3(O)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia japonica Ref.
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