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CHEBI:62112 - 11-deoxycorticosterone-21-hemisuccinate

ChEBI IDCHEBI:62112
ChEBI Name11-deoxycorticosterone-21-hemisuccinate
Stars
DefinitionA dicarboxylic acid monoester that is the 21-(hydrogen succinate) derivative of 11-deoxycorticosterone.
Last Modified9 November 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC25H34O6
Net Charge0
Average Mass430.541
Monoisotopic Mass430.23554
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)COC(=O)CCC(=O)O)CC[C@@]21[H]
InChIInChI=1S/C25H34O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1
InChIKeyCYWICJWKZPXJSA-PQWRYPMOSA-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)
11-deoxycorticosterone-21-hemisuccinate (CHEBI:62112) has functional parent 11-deoxycorticosterone (CHEBI:16973)
11-deoxycorticosterone-21-hemisuccinate (CHEBI:62112) has functional parent succinic acid (CHEBI:15741)
11-deoxycorticosterone-21-hemisuccinate (CHEBI:62112) is a 20-oxo steroid (CHEBI:36885)
11-deoxycorticosterone-21-hemisuccinate (CHEBI:62112) is a 3-oxo-Δ4 steroid (CHEBI:47909)
11-deoxycorticosterone-21-hemisuccinate (CHEBI:62112) is a dicarboxylic acid monoester (CHEBI:36244)
11-deoxycorticosterone-21-hemisuccinate (CHEBI:62112) is a hemisuccinate (CHEBI:138979)
11-deoxycorticosterone-21-hemisuccinate (CHEBI:62112) is a steroid ester (CHEBI:47880)
IUPAC Name 
4-[(3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoic acid
Synonyms  Source
11-Deoxycorticosterone hydrogen succinateKEGG COMPOUND
21-(3-Carboxy-1-oxopropoxy)pregn-4-ene-3,20-dioneKEGG COMPOUND
21-hydroxypregn-4-ene-3,20-dione 21-(hydrogen succinate)ChemIDplus
21-hydroxyprogesterone 21-hemisuccinateChEBI
21-hydroxyprogesterone 21-(hydrogen succinate)ChEBI
4-(progesteron-21-yloxy)-4-oxobutanoic acidChEBI
Manual XrefsDatabases
C15425KEGG COMPOUND
Registry NumbersSources
Reaxys:2513401Reaxys
CAS:10215-74-4ChemIDplus
Citations