21-Oxo-docosanoic acid

Details

• Internal ID: a61ab779-d485-4c4c-9f70-210380d34b99
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: 21-oxodocosanoic acid
• SMILES (Canonical): CC(=O)CCCCCCCCCCCCCCCCCCCC(=O)O
• SMILES (Isomeric): CC(=O)CCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C22H42O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-20H2,1H3,(H,24,25)
• InChI Key: BODATZSSGBZDGB-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₂O₃
• Molecular Weight: 354.60 g/mol
• Exact Mass: 354.31339520 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 8.20

Synonyms

• 21-oxo-docosanoic acid
• 21-oxo-Docosanoate
• RefChem:89670
• 21-oxobehenic acid
• LMFA01060141
• SCHEMBL2346452
• CHEBI:183555

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.93%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.07%	83.82%
CHEMBL2581	P07339	Cathepsin D	92.28%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.16%	99.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	82.89%	92.26%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.50%	91.11%

Plants that contains it

• Tamarindus indica

Cross-Links

• PubChem: 5312929
• LOTUS: LTS0176730
• wikiData: Q104399478