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CHEBI:62023 - 3-(progesterone-7α-yl)thiopropionic acid

ChEBI IDCHEBI:62023
ChEBI Name3-(progesterone-7α-yl)thiopropionic acid
Stars
ASCII Name3-(progesterone-7alpha-yl)thiopropionic acid
DefinitionA steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 7α-position.
Last Modified5 December 2013
SubmitterSteve
DownloadsMolfile
FormulaC24H34O4S
Net Charge0
Average Mass418.599
Monoisotopic Mass418.21778
SMILES[H][C@]12CC[C@]3(C)[C@@H](C(C)=O)CC[C@@]3([H])[C@]1([H])[C@H](SCCC(=O)O)CC1=CC(=O)CC[C@@]12C
InChIInChI=1S/C24H34O4S/c1-14(25)17-4-5-18-22-19(7-10-24(17,18)3)23(2)9-6-16(26)12-15(23)13-20(22)29-11-8-21(27)28/h12,17-20,22H,4-11,13H2,1-3H3,(H,27,28)/t17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKeyBOJZZBMFGDYFER-WTBIUSKOSA-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)
3-(progesterone-7α-yl)thiopropionic acid (CHEBI:62023) has functional parent progesterone (CHEBI:17026)
3-(progesterone-7α-yl)thiopropionic acid (CHEBI:62023) is a 20-oxo steroid (CHEBI:36885)
3-(progesterone-7α-yl)thiopropionic acid (CHEBI:62023) is a 3-oxo-Δ4 steroid (CHEBI:47909)
3-(progesterone-7α-yl)thiopropionic acid (CHEBI:62023) is a monocarboxylic acid (CHEBI:25384)
3-(progesterone-7α-yl)thiopropionic acid (CHEBI:62023) is a steroid acid (CHEBI:47891)
3-(progesterone-7α-yl)thiopropionic acid (CHEBI:62023) is a steroid sulfide (CHEBI:62027)
IUPAC Name 
3-{[(7α)-3,20-dioxopregn-4-en-7-yl]sulfanyl}propanoic acid
Synonyms  Source
3-(pregn-4-ene-3,20-dione-7α-yl)thiopropanoic acidChEBI
7-(Carboxyethylthio)progesteroneChemIDplus
7α-(carboxyethylthio)-P4ChEBI
7α-(carboxyethylthio)progesteroneChEBI
7α-CET-P4ChEBI
P4-7α-CETChEBI
Registry NumbersSources
Reaxys:7357523Reaxys
CAS:40845-01-0ChemIDplus
Citations