2-Carboxy-D-arabinitol

Details

• Internal ID: d4de7447-e329-4ee1-8c3a-a47f93aa61da
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
• IUPAC Name: (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid
• SMILES (Canonical): C(C(C(C(CO)(C(=O)O)O)O)O)O
• SMILES (Isomeric): C([C@H]([C@H]([C@](CO)(C(=O)O)O)O)O)O
• InChI: InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1
• InChI Key: XONDRGRALZTVKD-ZMIZWQJLSA-N
• Popularity: 70 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₇
• Molecular Weight: 196.16 g/mol
• Exact Mass: 196.05830272 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: -3.60

Synonyms

• 2-carboxyarabinitol
• 2-C-(hydroxymethyl)-D-ribonic acid
• 2-carboxy-D-arabitol
• SCHEMBL2935030
• CHEBI:17077
• (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid
• C03215
• Q27102199

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	96.81%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.13%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.10%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.46%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.02%	99.17%

Plants that contains it

• Taxus cuspidata

Cross-Links

• PubChem: 439944
• LOTUS: LTS0056947
• wikiData: Q27102199