(4Z,28Z)-hentriaconta-4,28-dien-2,30-diynoic acid

Details

• Internal ID: e215db8e-1478-4ca3-a7d0-34f060ffb8b0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: (4Z,28Z)-hentriaconta-4,28-dien-2,30-diynoic acid
• SMILES (Canonical): C#CC=CCCCCCCCCCCCCCCCCCCCCCCC=CC#CC(=O)O
• SMILES (Isomeric): C#C/C=C\CCCCCCCCCCCCCCCCCCCCCC/C=C\C#CC(=O)O
• InChI: InChI=1S/C31H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h1,3-4,27-28H,5-26H2,(H,32,33)/b4-3-,28-27-
• InChI Key: FSXYZPLRAPFVLW-OQERTUBQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₂
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.381080833 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 13.40

Synonyms

There are no found synonyms.

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
CHEMBL3060	Q9Y345	Glycine transporter 2	92.31%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	91.13%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.16%	96.09%
CHEMBL1781	P11387	DNA topoisomerase I	82.79%	97.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.59%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10527725
• LOTUS: LTS0081258
• wikiData: Q105000920