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Chemistry, part 2

Content language

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Concept information

... > chemical entity > molecular entity > polyatomic entity > molecule > cyclic compound > organic cyclic compound > organic aromatic compound > phenylpropanoid > cinnamate ester > 1,3,4,5-tetracaffeoylquinic acid
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > organic molecule > organic cyclic compound > organic aromatic compound > phenylpropanoid > cinnamate ester > 1,3,4,5-tetracaffeoylquinic acid
... > chemical entity > molecular entity > polyatomic entity > molecule > organic molecule > organic cyclic compound > organic aromatic compound > phenylpropanoid > cinnamate ester > 1,3,4,5-tetracaffeoylquinic acid
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > olefinic compound > enoate ester > cinnamate ester > 1,3,4,5-tetracaffeoylquinic acid

Preferred term

1,3,4,5-tetracaffeoylquinic acid  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C43H36O18

has_functional_parent

has_role

inchi

  • InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43+/m1/s1

inchikey

  • VTHDRBWIVRFQKI-ATQMDXCCSA-N

mass

  • 840.73514

monoisotopicmass

  • 840.19016

smiles

  • OC(=O)[C@]1(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](C1)OC(=O)/C=C/c1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1

subset

  • 3_STAR

synonym EXACT

  • 1,3,4,5-Tetracaffeoylquinic acid
  • (1S,3R,4S,5R)-1,3,4,5-tetrakis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:512

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