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Substance Name: Vescalagin
RN: 118964-19-5
InChIKey: NSYONYJBVHXQQT-UHFFFAOYSA-N

Molecular Weight

  • 962.64
 
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Names and Synonyms

  • Vescalagin
  • Vescalagin carboxylic acid

Registry Numbers

CAS Registry Number

  • 118964-19-5

System Generated Number

  • 0118964195

Structure Descriptors

InChI

1S/C42H26O27/c43-8-1-5-12-6(2-9(44)22(46)25(12)49)39(61)67-34-11(4-65-40(62)14(5)27(51)24(8)48)66-38(60)7-3-10(45)23(47)26(50)13(7)15-19-16(29(53)32(56)28(15)52)17-20-18(31(55)33(57)30(17)54)21(37(58)59)35(68-41(20)63)36(34)69-42(19)64/h1-3,11,21,34-36,43-57H,4H2,(H,58,59)

InChIKey

NSYONYJBVHXQQT-UHFFFAOYSA-N

Smiles

O1[C@@H]2[C@@H](OC(=O)c3cc(O)c(c(O)c3c3c(c(c(c4c3C(O[C@@H]2[C@@H]2OC(=O)c3c4c(c(c(O)c3[C@@H]2C(O)=O)O)O)=O)O)O)O)O)COC(c2c(c3c(C1=O)cc(c(c3O)O)O)cc(c(c2O)O)O)=O