(6S,13R)-6,13-dihydroxy-2E,4E,8E-tetradecatrienoic acid

Details

• Internal ID: 09cbbc48-c2c9-44b6-935f-e07212823842
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (2E,4E,6S,8E,13R)-6,13-dihydroxytetradeca-2,4,8-trienoic acid
• SMILES (Canonical): CC(CCCC=CCC(C=CC=CC(=O)O)O)O
• SMILES (Isomeric): C[C@H](CCC/C=C/C[C@@H](/C=C/C=C/C(=O)O)O)O
• InChI: InChI=1S/C14H22O4/c1-12(15)8-4-2-3-5-9-13(16)10-6-7-11-14(17)18/h3,5-7,10-13,15-16H,2,4,8-9H2,1H3,(H,17,18)/b5-3+,10-6+,11-7+/t12-,13+/m1/s1
• InChI Key: OEZQQSZLPKFDKK-RBDWYWNSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.70

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	93.41%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.59%	98.95%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	87.81%	97.34%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.02%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.73%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.07%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.69%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.34%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.16%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.81%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10377612
• LOTUS: LTS0074078
• wikiData: Q77514806