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CHEBI:167697 - Granatin B

ChEBI IDCHEBI:167697
ChEBI NameGranatin B
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FormulaC41H28O27
Net Charge0
Average Mass952.648
Monoisotopic Mass952.08180
SMILESO=C1O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]2[C@@H]3OC(=O)c2cc(O)c(O)c3c2C2C1=CC(=O)C(O)(O)C2(O)O3
InChIInChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-37(57)11-5-17(46)27(51)31-22(11)23-12(38(58)66-33)6-19(47)40(59,60)41(23,61)68-31)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23?,30-,32+,33-,39+,41?/m1/s1
InChIKeyFFNTWLBZRJZJEJ-PYGBXMOSSA-N
Roles Classification
Application:
astringent  A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.
ChEBI Ontology
Outgoing Relation(s)
Granatin B (CHEBI:167697) is a tannin (CHEBI:26848)
IUPAC Name 
[(8R,9S,27R,29S,30R)-2,3,14,15,16,19,20,21,36,36,37-undecahydroxy-6,11,24,32,35-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33-decaen-29-yl] 3,4,5-trihydroxybenzoate
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61507701ChemSpider