input word = C00053724

Metabolite InformationStructural formula
Name Punicalagin A
Formula C48H28O30
Mw 1084.06653956
CAS RN 130518-17-1
C_ID C00053724
InChIKey ZJVUMAFASBFUBG-UHFFFAOYSA-N
InChICode InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2
SMILES OC1=CC2=C(C(O)=C1O)C(C(O)=C3O)=C(C4=O)C5=C3OC(C6=C5C(O4)=C(O)C(O)=C6C(C(O)=C(O)C(O)=C7)=C7C(OC(C(OC(C(C=C(O)C(O)=C8O)=C8C9=C%10C=C(O)C(O)=C9O)=O)C(OC%10=O)C(O)O%11)C%11COC2=O)=O)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLythraceaePunica granatum Ref.
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