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Chemistry, part 1

Content language

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Concept information

organooxygen compound > ester > carboxylic ester > benzoate ester > calotropone
organooxygen compound > carbonyl compound > carboxylic ester > benzoate ester > calotropone

Preferred term

calotropone  

Type

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

Broader concept

charge

  • 0

formula

  • C28H36O6

has_parent_hydride

has_role

inchi

  • InChI=1S/C28H36O6/c1-17(29)27(32)13-14-28(33)21-10-9-19-15-20(30)11-12-25(19,2)22(21)16-23(26(27,28)3)34-24(31)18-7-5-4-6-8-18/h4-9,20-23,30,32-33H,10-16H2,1-3H3/t20-,21+,22-,23+,25-,26+,27+,28-/m0/s1

inchikey

  • LFDIXHMYXFFMFD-QQYZDZQSSA-N

mass

  • 468.58180

monoisotopicmass

  • 468.25119

smiles

  • [H][C@]12C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@](O)(CC[C@]3(O)[C@]1([H])CC=C1C[C@@H](O)CC[C@]21C)C(C)=O

subset

  • 3_STAR

synonym EXACT

  • 3beta,14beta,17-trihydroxy-20-oxo-17alpha-pregn-5-en-12beta-yl benzoate

synonym RELATED

  • 12beta-benzoyloxy-3beta,14beta,17beta-trihydroxypregnane-20-one
  • 12beta-O-benzoyl-3beta,14beta,17beta-trihydroxypregnane-20-one
  • (3beta,12beta,14beta,17alpha)-3,14,17-trihydroxy-20-oxopregn-5-en-12-yl benzoate

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:65568

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