3-(progesterone-4-yl)thiopropionic acid (CHEBI:62022)

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CHEBI:62022 - 3-(progesterone-4-yl)thiopropionic acid

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ChEBI ID	CHEBI:62022
ChEBI Name	3-(progesterone-4-yl)thiopropionic acid
Stars
Definition	A steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 4-position.
Last Modified	5 December 2013
Submitter	Steve
Downloads	Molfile

Formula	C24H34O4S
Net Charge	0
Average Mass	418.599
Monoisotopic Mass	418.21778
SMILES	[H][C@@]12CCC3=C(SCCC(=O)O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(C)=O)CC[C@@]21[H]
InChI	InChI=1S/C24H34O4S/c1-14(25)16-6-7-17-15-4-5-19-22(29-13-10-21(27)28)20(26)9-12-24(19,3)18(15)8-11-23(16,17)2/h15-18H,4-13H2,1-3H3,(H,27,28)/t15-,16+,17-,18-,23+,24+/m0/s1
InChIKey	QTJOSAPWTKBFKW-YDUFECBISA-N

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	3-(progesterone-4-yl)thiopropionic acid (CHEBI:62022) has functional parent progesterone (CHEBI:17026)
	3-(progesterone-4-yl)thiopropionic acid (CHEBI:62022) is a 20-oxo steroid (CHEBI:36885)
	3-(progesterone-4-yl)thiopropionic acid (CHEBI:62022) is a 3-oxo-Δ⁴ steroid (CHEBI:47909)
	3-(progesterone-4-yl)thiopropionic acid (CHEBI:62022) is a monocarboxylic acid (CHEBI:25384)
	3-(progesterone-4-yl)thiopropionic acid (CHEBI:62022) is a steroid acid (CHEBI:47891)
	3-(progesterone-4-yl)thiopropionic acid (CHEBI:62022) is a steroid sulfide (CHEBI:62027)

IUPAC Name
3-[(3,20-dioxopregn-4-en-4-yl)sulfanyl]propanoic acid

Synonyms	Source
3-(pregn-4-ene-3,20-dione-4-yl)thiopropanoic acid	ChEBI
3-(progesterone-4-yl)thiopropanoic acid	ChEBI
4-(2'-carboxyethylthio)-4-pregnene-3,20-dione	ChEBI
4-(2-carboxyethylthio)progesterone	ChEBI

Registry Numbers	Sources
Reaxys:5641566	Reaxys

Citations