3-Hydroxydodecanedioic acid

Details

• Internal ID: 257baad1-98ac-4fc5-9746-304fc155f838
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: 3-hydroxydodecanedioic acid
• SMILES (Canonical): C(CCCCC(=O)O)CCCC(CC(=O)O)O
• SMILES (Isomeric): C(CCCCC(=O)O)CCCC(CC(=O)O)O
• InChI: InChI=1S/C12H22O5/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10,13H,1-9H2,(H,14,15)(H,16,17)
• InChI Key: FYVQCLGZFXHEGL-UHFFFAOYSA-N
• Popularity: 32 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₅
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.14672380 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 1.80

Synonyms

• 34574-69-1
• 3-HYDROXY-DODECANEDIOIC ACID
• 3-Hydroxydodecanedioate
• starbld0020395
• SCHEMBL2727566
• DTXSID70586568
• CHEBI:145961
• LMFA01170089
• AKOS030255162

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	95.39%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.55%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	92.80%	83.82%
CHEMBL2581	P07339	Cathepsin D	92.12%	98.95%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	91.46%	92.26%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.92%	91.11%
CHEMBL3629	P68400	Casein kinase II alpha	83.27%	98.89%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.14%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.72%	97.29%
CHEMBL1781	P11387	DNA topoisomerase I	80.30%	97.00%

Plants that contains it

• Phaseolus vulgaris

Cross-Links

• PubChem: 16663321
• LOTUS: LTS0233372
• wikiData: Q72483950