DL-Pantothenic acid

Details

• Internal ID: 9e32b4e4-1478-4c35-aa31-63d338ad51ca
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
• IUPAC Name: 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid
• SMILES (Canonical): CC(C)(CO)C(C(=O)NCCC(=O)O)O
• SMILES (Isomeric): CC(C)(CO)C(C(=O)NCCC(=O)O)O
• InChI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)
• InChI Key: GHOKWGTUZJEAQD-UHFFFAOYSA-N
• Popularity: 1,253 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₇NO₅
• Molecular Weight: 219.23 g/mol
• Exact Mass: 219.11067264 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -1.10

Synonyms

• 599-54-2
• (+/-)-Pantothenic acid
• CHEBI:7916
• 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid
• 66Y94D1203
• ( inverted exclamation markA)-Pantothenic acid
• beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-
• .beta.-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-
• 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid
• (+/-)-pantothenate;(+/-)-vitamin B5
• N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine
• pantothensaure
• MFCD00020513
• UNII-66Y94D1203
• EINECS 209-965-4
• D-PANTOTHENICACID
• Pantothenic Acid, Racemic
• SCHEMBL5437
• PANTOTHENIC ACID, DL-
• (+)-(R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid
• CHEMBL2110806
• DTXSID7047229
• Rotenone;(R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid
• HY-B0430B
• GHOKWGTUZJEAQD-UHFFFAOYSA-N
• PANTOTHENIC ACID, (+/-)-
• AKOS015892833
• SY046441
• CS-0103035
• FT-0625597
• Q179894
• (1)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine
• (R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propionic Acid
• 5482E43E-7047-44E0-A595-B7F3533CC058
• 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
• (+/-)-3-(2,4-DIHYDROXY-3,3-DIMETHYLBUTYRAMIDO)PROPIONIC ACID
• .BETA.-ALANINE, N-(2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-, (+/-)-

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	97.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.39%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.94%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.05%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.64%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.30%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.45%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.38%	89.34%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.82%	92.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.98%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.83%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.66%	94.33%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 988
• LOTUS: LTS0205310
• wikiData: Q179894