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Chemistry, part 3

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Concept information

... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > 1,3,5-tricaffeoylquinic acid

Preferred term

1,3,5-tricaffeoylquinic acid  

Type

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

Broader concept

charge

  • 0

formula

  • C34H30O15

inchi

  • InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-40,44H,16-17H2,(H,45,46)/b10-4+,11-5+,12-6+/t27-,28-,32?,34?/m1/s1

inchikey

  • MSKVJEAKVWAQTA-JFPZSYFPSA-N

mass

  • 678.599

monoisotopicmass

  • 678.15847

smiles

  • C1=CC(=C(C=C1/C(/[H])=C(/[H])/C(=O)O[C@@]2(CC(C[C@]([H])(C2([H])O)OC(/C(=C(/[H])/C=3C=CC(=C(C3)O)O)/[H])=O)(C(=O)O)OC(/C(=C(/[H])/C=4C=CC(=C(C4)O)O)/[H])=O)[H])O)O

subset

  • 2_STAR

synonym RELATED

  • (3R,5R)-1,3,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxycyclohexane-1-carboxylic acid
  • ACon1_000506
  • MEGxp0_000867

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:232586

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