Methylsuccinic acid
PubChem CID: 10349
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| Compound Synonyms | 2-Methylsuccinic acid, METHYLSUCCINIC ACID, 498-21-5, Pyrotartaric acid, 2-Methylbutanedioic acid, Butanedioic acid, methyl-, Succinic acid, methyl-, 1,2-Propanedicarboxylic acid, Methyl succinic acid, 2-methyl-butanedioic acid, Methylbutanedioic acid, Butanedioic acid, 2-methyl-, CCRIS 6068, NSC 5276, EINECS 207-857-1, H1547KG7UZ, NSC-5276, MFCD00002659, DL-METHYLSUCCINIC ACID, 2-methylbutane-1,4-dioic acid, DL-METHYLBUTANEDIOIC ACID, DTXSID9025663, CHEBI:91315, (+/-)-METHYLSUCCINIC ACID, R,S-2-METHYLBUTANEDIOIC ACID, (+/-)-2-METHYLSUCCINIC ACID, DL-.ALPHA.-METHYLSUCCINIC ACID, J6.105K, (+/-)-.ALPHA.-METHYLSUCCINIC ACID, BUTANEDIOIC ACID, METHYL-, (+/-)-, 2-Methylsuccinicacid, UNII-H1547KG7UZ, 2methylsuccinic acid, Succinic acid, methyl, 2Methylbutanedioic acid, 2-methyl-succinic acid, (+)Methylsuccinic acid, Butanedioic acid, methyl, (RS)-methylsuccinic acid, Butanedioic acid, 2methyl, Methylsuccinic acid, 99%, R,S2Methylbutanedioic acid, 1,2Propanedicarboxylic acid, rac-2-methylbutanedioic acid, SCHEMBL105210, Succinic acid, methyl (8CI), Succinic acid, methyl-(8CI), (RS)-2-methylbutanedioic acid, DTXCID705663, D,L-2-Methylsuccinic acid, 5, BDBM85472, CHEBI:89843, NSC5276, (+-)-METHYLSUCCINIC ACID, DL-ALPHA-METHYLSUCCINIC ACID, (.+-.)-METHYLSUCCINIC ACID, LMFA01170119, s6356, STK301547, AKOS003790959, PROPANE-1,2-DICARBOXYLIC ACID, AB89120, CS-W011097, HY-W010381, SB44814, (+-)-ALPHA-METHYLSUCCINIC ACID, (+/-)-ALPHA-METHYLSUCCINIC ACID, AS-17768, SY036933, SY104041, (.+-.)-ALPHA-METHYLSUCCINIC ACID, DB-007698, DB-066620, DB-069368, M0430, NS00015150, H11814, A827865, Q27163205, 207-857-1 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 9.0 |
| Description | Methylsuccinic acid is a normal metabolite found in human fluids. Increased urinary levels of Methylsuccinic acid (together with ethylmalonic acid) are the main biochemical measurable features in ethylmalonic encephalopathy (OMIM 602473 ), a rare metabolic disorder with an autosomal recessive mode of inheritance that is clinically characterized by neuromotor delay, hyperlactic acidemia, recurrent petechiae, orthostatic acrocyanosis, and chronic diarrhea. (PMID 12382164) T he underlying biochemical defect involves isoleucine catabolism. (PMID 9667231) It has been found decreases in the urine of animals under D-serine-induced nephrotoxicity (D-Serine causes selective necrosis of the proximal straight tubules in the rat kidney). (PMID 15596249) [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 129.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylbutanedioic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | -0.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C5H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXUAQHNMJWJLTG-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | 0.126 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.383 |
| Synonyms | (S)-2-Hydroxy-2-methylsuccinate, (S)-2-Hydroxy-2-methylsuccinic acid, (S)-Citramalate, (S)-Citramalic acid, 2-Methylbutanedioate, 2-Methylbutanedioic acid, 2-Methylsuccinate, 2-Methylsuccinic acid, Methyl Succinic acid, Methylbutanedioate, Methylbutanedioic acid, Methylsuccinate, MEZ, Pyrotartarate, Pyrotartaric acid |
| Substituent Name | Methyl-branched fatty acid, Dicarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Compound Name | Methylsuccinic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 132.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 132.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.32881299999999986 |
| Inchi | InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) |
| Smiles | CC(CC(=O)O)C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients