(3S,5E,7Z,9E,11E,13E,15E,17E,19Z,21E,23E)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid

Details

• Internal ID: 9be3df4b-3528-4300-8c93-fdb6acba8be5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: (3S,5E,7Z,9E,11E,13E,15E,17E,19Z,21E,23E)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid
• SMILES (Canonical): CC(=CC=CC=CC=CC=CC=CC=CC=CC=CC=CCC(CC(=O)O)O)C(=O)C
• SMILES (Isomeric): C/C(=C\C=C\C=C/C=C/C=C/C=C/C=C/C=C/C=C\C=C\C[C@@H](CC(=O)O)O)/C(=O)C
• InChI: InChI=1S/C27H32O4/c1-24(25(2)28)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26(29)23-27(30)31/h3-21,26,29H,22-23H2,1-2H3,(H,30,31)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13-,16-14-,19-17+,20-18+,24-21+/t26-/m0/s1
• InChI Key: KTAMMGIWIFDREV-WFHROPTLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₄
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.23005950 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 5.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.19%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.10%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.30%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.42%	89.34%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.14%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	80.06%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162900055
• LOTUS: LTS0056403
• wikiData: Q105145680