input word = C00053726

Metabolite InformationStructural formula
Name Punicatannin A
Formula C43H34O28
Mw 998.12366051
CAS RN 1404492-09-6
C_ID C00053726
InChIKey XJAVIPDOVORKLF-KBOFZOCJSA-N
InChICode InChI=1S/C43H34O28/c1-63-20(49)8-43-24(34(40(61)64-2)69-42(43)62)23-13(7-18(48)28(53)33(23)71-43)39(60)67-32-19-9-65-37(58)11-5-16(46)26(51)29(54)21(11)22-12(6-17(47)27(52)30(22)55)38(59)68-35(32)31(56)41(66-19)70-36(57)10-3-14(44)25(50)15(45)4-10/h3-7,19,24,31-32,34-35,41,44-48,50-56H,8-9H2,1-2H3/t19-,24+,31-,32-,34+,35-,41-,43+/m0/s1
SMILES O=C1O[C@@H](C(OC)=O)[C@H]([C@@]1(CC(OC)=O)O2)C3=C2C(O)=C(O)C=C3C(O[C@@H]([C@@H](O4)COC(C5=C(C6=C(C(O7)=O)C=C(O)C(O)=C6O)C(O)=C(O)C(O)=C5)=O)[C@@H]7[C@H](O)[C@@H]4OC(C8=CC(O)=C(O)C(O)=C8)=O)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLythraceaePunica granatum Ref.
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