Choline ascorbate

Details

• Internal ID: c3e0ba62-303e-4d52-b9e3-524f83302b12
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Quaternary ammonium salts > Cholines
• IUPAC Name: (2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium
• SMILES (Canonical): C[N+](C)(C)CCO.C(C(C1C(=C(C(=O)O1)O)O)O)[O-]
• SMILES (Isomeric): C[N+](C)(C)CCO.C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)[O-]
• InChI: InChI=1S/C6H7O6.C5H14NO/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5-7/h2,5,8-10H,1H2;7H,4-5H2,1-3H3/q-1;+1/t2-,5+;/m0./s1
• InChI Key: FSJVVVCZSRCTBM-RXSVEWSESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₁NO₇
• Molecular Weight: 279.29 g/mol
• Exact Mass: 279.13180201 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 0.00

Synonyms

• 5U99534GMV
• Choline, salt with ascorbic acid (1:1)
• UNII-5U99534GMV
• 576-01-2
• Q27896737
• L-ASCORBIC ACID, ION(1-), 2-HYDROXY-N,N,N-TRIMETHYLETHANAMINIUM (1:1)

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
CHEMBL2581	P07339	Cathepsin D	91.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.36%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.64%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.03%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	86.17%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.73%	93.10%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.68%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.38%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.28%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.24%	99.17%

Plants that contains it

• Apium graveolens

Cross-Links

• PubChem: 122173941
• LOTUS: LTS0084310
• wikiData: Q27896737