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CHEBI:62045 - (20S)-20-(carboxymethyl)oxypregn-4-en-3-one

ChEBI IDCHEBI:62045
ChEBI Name(20S)-20-(carboxymethyl)oxypregn-4-en-3-one
Stars
ASCII Name(20S)-20-(carboxymethyl)oxypregn-4-en-3-one
DefinitionA steroid acid comprising (20S)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function.
Last Modified5 December 2013
SubmitterSteve
DownloadsMolfile
FormulaC23H34O4
Net Charge0
Average Mass374.521
Monoisotopic Mass374.24571
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)OCC(=O)O
InChIInChI=1S/C23H34O4/c1-14(27-13-21(25)26)18-6-7-19-17-5-4-15-12-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,14,17-20H,4-11,13H2,1-3H3,(H,25,26)/t14-,17-,18+,19-,20-,22-,23+/m0/s1
InChIKeyVUKWZNZHAKAFNU-ATUDNIAQSA-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)
(20S)-20-(carboxymethyl)oxypregn-4-en-3-one (CHEBI:62045) is a 3-oxo-Δ4 steroid (CHEBI:47909)
(20S)-20-(carboxymethyl)oxypregn-4-en-3-one (CHEBI:62045) is a monocarboxylic acid (CHEBI:25384)
(20S)-20-(carboxymethyl)oxypregn-4-en-3-one (CHEBI:62045) is a steroid acid (CHEBI:47891)
IUPAC Name 
{[(20S)-3-oxopregn-4-en-20-yl]oxy}acetic acid
Synonym  Source
(20S)-20-hydroxypregn-4-en-3-one carboxymethyl etherChEBI
Citations