CHEBI:47889 - prednisolone-16α-carboxylic acid

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ChEBI Name prednisolone-16α-carboxylic acid
ChEBI ID CHEBI:47889
ChEBI ASCII Name prednisolone-16alpha-carboxylic acid
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C22H28O7
Net Charge 0
Average Mass 404.45352
Monoisotopic Mass 404.18350
InChI InChI=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
InChIKey KDXQRWCHLWOYTA-YENSXTRCSA-N
SMILES [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(O)=O)[C@]1(O)C(=O)CO
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 acid ChEBI
Registry Number Type Source
6750179 Beilstein Registry Number Beilstein
Last Modified
07 February 2018