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CHEBI:47889 - prednisolone-16α-carboxylic acid

ChEBI IDCHEBI:47889
ChEBI Nameprednisolone-16α-carboxylic acid
Stars
ASCII Nameprednisolone-16alpha-carboxylic acid
Last Modified7 February 2018
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC22H28O7
Net Charge0
Average Mass404.459
Monoisotopic Mass404.18350
SMILES[H][C@@]12C[C@@H](C(=O)O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C
InChIInChI=1S/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15-,16-,18+,20-,21-,22-/m0/s1
InChIKeyKDXQRWCHLWOYTA-YENSXTRCSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
prednisolone-16α-carboxylic acid (CHEBI:47889) is a prednisolone-16-carboxylic acid (CHEBI:47888)
prednisolone-16α-carboxylic acid (CHEBI:47889) is a primary α-hydroxy ketone (CHEBI:139590)
prednisolone-16α-carboxylic acid (CHEBI:47889) is a tertiary α-hydroxy ketone (CHEBI:139592)
Incoming Relation(s)
methyl prednisolone-16α-carboxylate (CHEBI:47890) has functional parent prednisolone-16α-carboxylic acid (CHEBI:47889)
IUPAC Name 
11β,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16α-carboxylic acid
Synonym  Source
(11β,16α)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acidChEBI
Registry NumbersSources
Beilstein:6750179Beilstein