Citramalic acid

Details

• Internal ID: f67d700d-0306-45e4-8eca-3860a02d9cbd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
• IUPAC Name: 2-hydroxy-2-methylbutanedioic acid
• SMILES (Canonical): CC(CC(=O)O)(C(=O)O)O
• SMILES (Isomeric): CC(CC(=O)O)(C(=O)O)O
• InChI: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
• InChI Key: XFTRTWQBIOMVPK-UHFFFAOYSA-N
• Popularity: 214 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₈O₅
• Molecular Weight: 148.11 g/mol
• Exact Mass: 148.03717335 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: -0.90

Synonyms

• 2-hydroxy-2-methylbutanedioic acid
• 597-44-4
• citramalate
• 2-Methylmalic acid
• 2-Hydroxy-2-methylsuccinic acid
• 2306-22-1
• DL-Citramalic acid
• alpha-Hydroxypyrotartaric acid
• (+/-)-Citramalic acid sodium salt
• butanedioic acid, 2-hydroxy-2-methyl-
• FGC721P65H
• 102601-31-0
• 2-Deoxy-3-C-methyltetraric acid
• NSC-80648
• (+/-)-Citramalic acid dipotassium salt
• alpha-methylmalate
• Malic acid, 2-methyl-
• 2-Hydroxy-2-methyl-butanedioic acid
• 2-hydroxy-2-methylbutanedioate
• UNII-FGC721P65H
• entecavirhydrate
• DL-Citramalate
• (b)-Citramalate
• EINECS 209-901-5
• (b)-Citramalic acid
• (1)-2-Hydroxy-2-methylsuccinic acid
• (b)-2-Methylmalate
• (+-)-2-hydroxy-2-methylsuccinic acid
• (RS)-citramalic acid
• 2-methyl-(b)-Malate
• (R,S)-b-Methylmalate
• (b)-2-Methylmalic acid
• (R,S)-beta-Methylmalate
• (R,S)-(b)-Citramalate
• (r,s)-b-methylmalic acid
• 2-methyl-(b)-Malic acid
• SCHEMBL61203
• CITRAMALIC ACID [MI]
• (R,S)-beta-Methylmalic acid
• 2-Deoxy-3-C-methyltetrarate
• (R,S)-(b)-Citramalic acid
• 2-Hydroxy-2-methylsuccinicacid
• (+/-)-CITRAMALIC ACID
• 2-Hydroxy-2-methyl-butanedioate
• CHEBI:15584
• (S)-(+)-CITRAMALICACID
• DTXSID40862265
• XFTRTWQBIOMVPK-UHFFFAOYSA-N
• NSC80648
• CITRAMALIC ACID, (+/-)-
• (+/-)-2-METHYLMALIC ACID
• NSC 80648
• 2-hydroxy-2-methyl-(b)-Butanedioate
• AKOS024319127
• AT23394
• (+/-)-.ALPHA.-METHYLMALIC ACID
• 2-hydroxy-2-methyl-(b)-Butanedioic acid
• 2-Hydroxy-2-methylbutane-1,4-dioic acid
• CS-0231763
• FT-0605274
• FT-0726023
• FT-0773291
• C00815
• EN300-109891
• Q27098121
• Z1255442426
• 20C88B9D-45B9-4A5D-B2F1-B824903784F3

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	91.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.47%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.98%	85.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.75%	90.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.28%	97.25%

Plants that contains it

• Aloe africana
• Arabidopsis thaliana
• Selenicereus undatus

Cross-Links

• PubChem: 1081
• LOTUS: LTS0153408
• wikiData: Q27098121