CHEBI:167695 - Punicalagin

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ChEBI Name Punicalagin
ChEBI ID CHEBI:167695
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C48H28O30
Net Charge 0
Average Mass 1084.722
Monoisotopic Mass 1084.06654
InChI 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/t14-,37-,40+,41-,48?/m1/s1
InChIKey ZJVUMAFASBFUBG-UYMKNUMKSA-N
SMILES O=C1O[C@H]2[C@@H]3OC(=O)C4=C(C(O)=C(O)C(=C4)O)C=5C(O)=C(O)C(=CC5C(O[C@H]3C(O)O[C@@H]2COC(=O)C6=C(C(O)=C(O)C(=C6)O)C7=C8C=9C%10=C(C(C%11=C1C=C(O)C(=C%11O)O)=C(O)C(O)=C%10OC8=O)C(=O)OC9C(O)=C7O)=O)O
Roles Classification
Application(s): astringent
A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.
(via tannin )
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ChEBI Ontology
Outgoing Punicalagin (CHEBI:167695) is a tannin (CHEBI:26848)
IUPAC Name
6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone
Manual Xref Database
29272136 ChemSpider
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