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CHEBI:234435 - punicalagin(4−)

ChEBI IDCHEBI:234435
ChEBI Namepunicalagin(4−)
Stars
ASCII Namepunicalagin(4-)
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC48H24O30
Net Charge-4
Average Mass1080.690
Monoisotopic Mass1080.03743
SMILESO=C1O[C@H]2C(O)O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c([O-])c(O)c5oc(=O)c6c(c([O-])c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4[O-])C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2[O-]
InChIInChI=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/p-4/t14-,37-,40+,41-,48?/m1/s1
InChIKeyZJVUMAFASBFUBG-UYMKNUMKSA-J
ChEBI Ontology
Outgoing Relation(s)
punicalagin(4−) (CHEBI:234435) is a carboxylic ester (CHEBI:33308)
punicalagin(4−) (CHEBI:234435) is conjugate base of punicalagin (CHEBI:167695)
Incoming Relation(s)
punicalagin (CHEBI:167695) is conjugate acid of punicalagin(4−) (CHEBI:234435)
UniProt Name  Source
punicalaginUniProt
Manual XrefsDatabases
CPD-27794MetaCyc