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Chemistry, part 1

Content language

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Concept information

organooxygen compound > ester > carboxylic ester > benzoate ester > roccellatol
organooxygen compound > carbonyl compound > carboxylic ester > benzoate ester > roccellatol
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > organic hydroxy compound > phenols > roccellatol
... > chemical entity > molecular entity > polyatomic entity > heteroatomic molecular entity > hydroxides > organic hydroxy compound > phenols > roccellatol
... > chemical entity > molecular entity > main group molecular entity > s-block molecular entity > hydrogen molecular entity > hydroxides > organic hydroxy compound > phenols > roccellatol
organic aromatic compound > phenols > roccellatol

Preferred term

roccellatol  

Type

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

Broader concept

charge

  • 0

formula

  • C12H16O7

has_functional_parent

inchi

  • InChI=1S/C12H16O7/c1-6-2-7(14)11(8(15)3-6)12(18)19-5-10(17)9(16)4-13/h2-3,9-10,13-17H,4-5H2,1H3/t9-,10-/m0/s1

inchikey

  • OXQDOVRVEZWKRU-UWVGGRQHSA-N

mass

  • 272.253

monoisotopicmass

  • 272.08960

smiles

  • O=C(OC[C@H](O)[C@@H](O)CO)C1=C(O)C=C(C)C=C1O

subset

  • 2_STAR

synonym EXACT

  • [(2S,3S)-2,3,4-trihydroxybutyl] 2,6-dihydroxy-4-methylbenzoate

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:220613

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