2-(6-Hydroxyhexyl)-3-methylidenebutanedioic acid

Details

• Internal ID: 4958cf97-85b3-4a19-a84c-55b5dfdba9c8
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid
• SMILES (Canonical): C=C(C(CCCCCCO)C(=O)O)C(=O)O
• SMILES (Isomeric): C=C(C(CCCCCCO)C(=O)O)C(=O)O
• InChI: InChI=1S/C11H18O5/c1-8(10(13)14)9(11(15)16)6-4-2-3-5-7-12/h9,12H,1-7H2,(H,13,14)(H,15,16)
• InChI Key: DHVXMTMJTVCPBB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₅
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.11542367 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 1.40

Synonyms

• Compound NP-000916
• MEGxm0_000044
• ACon0_001490
• ACon1_002451
• CHEBI:167766
• AKOS040740109
• BS-1251
• NCGC00169834-01
• 2-(6-Hydroxyhexyl)-3-methylenesuccinic acid
• 2-methylene-3-(6-hydroxyhexyl)-butanedioic acid
• BRD-A88892438-001-01-2

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
CHEMBL4040	P28482	MAP kinase ERK2	93.50%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.55%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.39%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.90%	97.29%
CHEMBL2581	P07339	Cathepsin D	84.72%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.21%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.59%	93.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.26%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23872059
• LOTUS: LTS0077368
• wikiData: Q104980928