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Chemistry, part 1

Content language

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Concept information

organooxygen compound > ester > carboxylic ester > benzoate ester > purpurquinone a
organooxygen compound > carbonyl compound > carboxylic ester > benzoate ester > purpurquinone a
organooxygen compound > polyketide > purpurquinone a

Preferred term

purpurquinone a  

Type

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

Broader concept

charge

  • 0

formula

  • C21H20O9

has_functional_parent

has_role

inchi

  • InChI=1S/C21H20O9/c1-4-5-13-7-11-8-15(24)20(3,18(26)21(11,28)19(27)29-13)30-17(25)16-10(2)6-12(22)9-14(16)23/h4-9,19,22-23,27-28H,1-3H3/b5-4+/t19-,20+,21+/m0/s1

inchikey

  • AWAFQUDYYMTSLY-QWOQCBQGSA-N

mass

  • 416.37810

monoisotopicmass

  • 416.11073

smiles

  • C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@@]2(O)[C@@H](O)O1

subset

  • 3_STAR

synonym EXACT

  • (1S,7R,8aS)-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:69469

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