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Substance Name: 3,4-Di-O-caffeoylquinic acid
RN: 14534-61-3
InChIKey: UFCLZKMFXSILNL-PSEXTPKNSA-N

Molecular Formula

  • C25-H24-O12

Molecular Weight

  • 516.453
 
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Names and Synonyms

Results Name

  • 3,4-Di-O-caffeoylquinic acid

Synonym

  • 3,4-Dicaffeoylquinic acid

Systematic Name

  • Cyclohexanecarboxylic acid, 3,4-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-, (1S,3R,4R,5R)-

Registry Numbers

CAS Registry Number

  • 14534-61-3

System Generated Number

  • 0014534613

Structure Descriptors

InChI

1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1

InChIKey

UFCLZKMFXSILNL-PSEXTPKNSA-N

Smiles

C1[C@@](C[C@H]([C@H]([C@@H]1OC(\C=C\c1cc(c(cc1)O)O)=O)OC(\C=C\c1cc(c(cc1)O)O)=O)O)(C(=O)O)O