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Substance Name: 3-Caffeoyl-4-sinapoylquinic acid
RN: 110241-35-5
InChIKey: BEDSGEULUAVXQH-UEMFYZCUSA-N

Note

  • From Gardeniae fructus.

Molecular Formula

  • C27-H28-O13

Molecular Weight

  • 560.5052
 
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Names and Synonyms

Name of Substance

  • 3-Caffeoyl-4-sinapoylquinic acid

Synonym

  • 3-Csqa

Systematic Name

  • Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-4-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3beta(E),4alpha(E),5alpha))-

Registry Numbers

CAS Registry Number

  • 110241-35-5

System Generated Number

  • 0110241355

Structure Descriptors

InChI

1S/C27H28O13/c1-37-19-10-15(11-20(38-2)24(19)33)5-8-23(32)40-25-18(30)12-27(36,26(34)35)13-21(25)39-22(31)7-4-14-3-6-16(28)17(29)9-14/h3-11,18,21,25,28-30,33,36H,12-13H2,1-2H3,(H,34,35)/b7-4+,8-5+/t18-,21-,25-,27-/m0/s1

InChIKey

BEDSGEULUAVXQH-UEMFYZCUSA-N

Smiles

COc1cc(cc(c1O)OC)/C=C/C(=O)O[C@H]2[C@H](C[C@](C[C@@H]2OC(=O)/C=C/c3ccc(c(c3)O)O)(C(=O)O)O)O