Hexadecanedioic acid

Details

• Internal ID: aa485cf0-1e64-4000-8300-53a203257af0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: hexadecanedioic acid
• SMILES (Canonical): C(CCCCCCCC(=O)O)CCCCCCC(=O)O
• SMILES (Isomeric): C(CCCCCCCC(=O)O)CCCCCCC(=O)O
• InChI: InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
• InChI Key: QQHJDPROMQRDLA-UHFFFAOYSA-N
• Popularity: 177 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₀O₄
• Molecular Weight: 286.41 g/mol
• Exact Mass: 286.21440943 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 5.40

Synonyms

• 505-54-4
• Thapsic acid
• 1,16-Hexadecanedioic acid
• 1,14-Tetradecanedicarboxylic acid
• Dicarboxylic acid C16
• Hexadecane-1,16-dioic acid
• Thaspic acid
• SVZ90045Y2
• n-Tetradecane-.omega.,.omega.'-dicarboxylic acid
• NSC15164
• MFCD00002746
• NSC-15164
• 1,16-hexadecanedioate
• 1,16-HEXADECANEDIOIC-D28 ACID
• HEXADECANEDIOICACID
• Thapsate
• Hexadecandioic acid
• 1,14-tetradecane dicarboxylic acid
• EINECS 208-013-5
• NSC 15164
• 130348-90-2
• n-Tetradecane-omega,omega'-dicarboxylic acid
• a,w-Tetradecanedicarboxylate
• Hexadecanedioic acid, 96%
• SCHEMBL36069
• 1,14-Tetradecanedicarboxylate
• UNII-SVZ90045Y2
• MEGxp0_000578
• a,w-Tetradecanedicarboxylic acid
• CHEMBL4519590
• DTXSID2060129
• CHEBI:73722
• n-Tetradecane-w,w'-dicarboxylate
• BCP25937
• LMFA01170022
• n-Tetradecane-w,w'-dicarboxylic acid
• s6147
• AKOS015839798
• CS-W018947
• HY-W018161
• AC-32524
• AS-11659
• SY047592
• Thapsic acid;Hexadecanedioate;Palmitic acid
• AM20100234
• FT-0601008
• H0293
• Hexadecanedioic acid, purum, >=98.0% (GC)
• C19615
• A828170
• Q27144068
• RF8

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	2.8 nM	Potency	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	5 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	91.31%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	90.44%	83.82%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	88.14%	92.26%
CHEMBL2581	P07339	Cathepsin D	83.51%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	82.34%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.23%	91.11%

Plants that contains it

• Arabidopsis thaliana
• Pinus radiata

Cross-Links

• PubChem: 10459
• LOTUS: LTS0264234
• wikiData: Q27144068