beta-Hydroxyisovaleric acid
PubChem CID: 69362
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| Compound Synonyms | beta-Hydroxyisovaleric acid, 625-08-1, 3-Hydroxy-3-methylbutanoic acid, 3-Hydroxyisovaleric acid, 3-Hydroxy-3-methylbutyric acid, 3-OH-isovaleric acid, B-hydroxyisovaleric acid, Butanoic acid, 3-hydroxy-3-methyl-, Hmb-d6, 3-hydroxy-isovaleric acid, 3-hydroxy-3-methyl-butanoic acid, beta-Hydroxy-beta-methylbutyrate, beta-Hydroxy-methylbutyrate, 123743-99-7, MFCD00059081, 3-hydroxy-3-methyl butyric acid, 3-hydroxy-3-methyl-Butyric acid, beta-Hydroxyisovaleric Acid-d8, beta-hydroxy-beta-methylbutyric acid, Butyric acid, 3-hydroxy-3-methyl-, .beta.-Hydroxyisovaleric acid, 3F752311CD, , A-Hydroxyisovaleric acid, Juven, BETA-HYDROXY-BETA-METHYLBUTYRATE [WHO-DD], UNII-3F752311CD, B-hydroxyisovalerate, Beta-Hydroxy beta-methylbutyric acid, JUVEN [VANDF], B-hydroxy-b-methylbutyrate, beta -Hydroxyisovaleric acid, SCHEMBL95499, 3-hydroxy-3-methyl-Butanoate, Beta-(Hydroxyisovaleric Acid), B-hydroxy-b-methylbutyric acid, .beta.-Hydroxy-isovaleric acid, 3-methyl-3-hydroxybutyric acid, CHEMBL4303793, CHEBI:37084, DTXSID20211535, 3-Hydroxy-3-Methyl butanoic Acid, BBL100555, LMFA01050396, s6124, STL554349, AKOS005254540, DB15344, DS-9861, FH145539, SY032937, HYDROXY-BETA-METHYLBUTYRATE [VANDF], HY-113409, beta-Hydroxyisovaleric acid, >=95.0% (T), CS-0059394, H0701, NS00014714, A10925, C20827, EN300-117931, Q223081, Z982131798 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 8.0 |
| Description | 3-Hydroxyisovaleric acid is a normal human metabolite excreted in the urine. Elevated levels of this compound are found in several inherited disorders such as Dihydrolipoamide dehydrogenase Deficiency, 3-Methylcrotonyl-CoA carboxylase 1 deficiency, 3-Hydroxy-3-methylglutaryl-CoA lyase deficiency (3-hydroxy-3-methylglutaryl -CoA lyase Deficiency, Biotinidase deficiency multiple carboxylase deficiency late-onset , Late onset multiple carboxylase deficiency, HolMcarboxylase synthetase deficiency, 3-Methylcrotonyl-CoA carboxylase 2 deficiency. 3-Hydroxyisovaleric acid is also elevated in smokers, in subjects undergoing long-term anticonvulsant therapy with carbamazepine and/or phenytoin. These levels are elevated due to impairment of renal reclamation of biotin. Levels may also be increased from prolonged consumption of raw egg-whites (PMID: 16895887, 9523856, 15447901, 9176832)(OMIM: 210210, 253270, 600529, 253260, 246450, 210200, 238331) [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 95.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-3-methylbutanoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | -0.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C5H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXFYFNCPONWUHW-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Logs | 0.761 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | -1.014 |
| Synonyms | 3-hydroxy-3-methyl-Butanoate, 3-hydroxy-3-methyl-Butanoic acid, 3-hydroxy-3-methyl-Butyric acid, 3-Hydroxy-3-methylbutanoate, 3-Hydroxy-3-methylbutanoic acid, 3-Hydroxy-3-methylbutyrate, 3-Hydroxy-3-methylbutyric acid, 3-Hydroxy-isovalerate, 3-hydroxy-isovaleric acid, 3-Hydroxyisovalerate, 3-hydroxyisovaleric acid, 3-OH-Isovalerate, 3-OH-isovaleric acid, B-hydroxy-b-methylbutyrate, B-hydroxy-b-methylbutyric acid, B-hydroxyisovalerate, B-hydroxyisovaleric acid, beta-hydroxy-beta-methylbutyrate, beta-hydroxy-beta-methylbutyric acid, beta-hydroxyisovalerate, beta-hydroxyisovaleric acid, HMB, Hmb-D6, β-hydroxy-β-methylbutyrate, β-hydroxy-β-methylbutyric acid, β-hydroxyisovalerate, β-hydroxyisovaleric acid |
| Substituent Name | Hydroxy fatty acid, Methyl-branched fatty acid, Short-chain hydroxy acid, Branched fatty acid, Beta-hydroxy acid, Hydroxy acid, Tertiary alcohol, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic acyclic compound |
| Compound Name | beta-Hydroxyisovaleric acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 118.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 118.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 118.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.22621839999999976 |
| Inchi | InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7) |
| Smiles | CC(C)(CC(=O)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