Colneleic acid

Details

• Internal ID: 6256992f-8d93-4fe2-933a-0f93ed7bced4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (E)-9-[(1E,3Z)-nona-1,3-dienoxy]non-8-enoic acid
• SMILES (Canonical): CCCCCC=CC=COC=CCCCCCCC(=O)O
• SMILES (Isomeric): CCCCC/C=C\C=C\O/C=C/CCCCCCC(=O)O
• InChI: InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+
• InChI Key: HHZKKFXQEIBVEV-CXXUKANQSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.90

Synonyms

• 52761-34-9
• 9-(Nona-1',3'-dienoxy)non-8-enoic acid
• 9-[1'E,3'Z-dien-1'-yloxy]-non-8E-enoic acid
• 8-Nonenoic acid, 9-(1,3-nonadienyloxy)-, (E,E,Z)-
• (8E)-9-[(1E,3Z)-nona-1,3-dien-1-yloxy]non-8-enoic acid
• Colneleinsaeure
• SCHEMBL2369985
• CHEBI:60956
• (2'E,4'Z,8E)-Colneleic acid
• 9-oxa-8t10t12c-18:3
• 9-oxa-8t10t12c-C18:3
• DTXSID501214758
• LMFA10000001
• C19827
• 9-(1,3-Nonadienyloxy)-(E,E,Z)-8-Nonenoic acid
• Q27130252
• (8E,1'E,3'Z)-9-(1',3'-nonadienyloxy)-8-nonenoic acid
• (8E)-9-[(1E,3Z)-1,3-Nonadien-1-yloxy]-8-nonenoic acid
• 9-[1-l (E),3-l (Z)-NONADIENYLOXY]-8(E)-NONENOIC ACID

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	98.18%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.93%	92.08%
CHEMBL1781	P11387	DNA topoisomerase I	90.99%	97.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.72%	96.95%
CHEMBL230	P35354	Cyclooxygenase-2	86.40%	89.63%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	86.15%	92.26%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	86.00%	96.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.75%	85.94%
CHEMBL221	P23219	Cyclooxygenase-1	83.40%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.23%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.18%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.11%	97.29%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.87%	86.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.87%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.75%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.20%	96.00%

Plants that contains it

• Solanum tuberosum

Cross-Links

• PubChem: 6441681
• LOTUS: LTS0210611
• wikiData: Q27130252