3-Hydroxybutyric acid
PubChem CID: 441
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| Compound Synonyms | 3-hydroxybutyric acid, 3-hydroxybutanoic acid, 300-85-6, Butanoic acid, 3-hydroxy-, 625-71-8, DL-3-Hydroxybutyric Acid, beta-Hydroxybutyric acid, 3 HBA, 3-Hydroxybuttersaeure, Butyric acid, 3-hydroxy-, DL-beta-Hydroxybutyric acid, beta-Hydroxybuttersaeure, 26063-00-3, beta-Hydroxy-n-butyric acid, poly(3-hydroxybutyric acid), 3 Hydroxybutyrate, 3-hydroxy-butanoic acid, .beta.-Hydroxybutyric acid, (1)-3-Hydroxybutyric acid, (+-)-3-Hydroxybutyric acid, beta-hydroxy-butyrate, D,l-3 hydroxybutyrate, beta-hydroxybutanoic acid, NSC 3806, NSC-3806, Hydroxybutyric acid, dl-, MFCD00004546, .beta.-Hydroxy-n-butyric acid, AI3-21675, (+/-)-3-Hydroxybutyric Acid, D(-)-beta-hydroxy butyric acid, CHEBI:20067, 3-hydroxybutyric acid, (+/-)-, TZP1275679, 3-hydroxy-butyrate, Butyric acid, 3-hydroxy- (8CI), 3-Hydroxybutanoic Acid + 3-(3-Hydroxybutyryloxy)butyric Acid (CAS:7565-79-9) (50:50 Mixture), SMR000112209, (+/-)-3-Hydroxybutyric Acid (Technical Grade), MFCD00137685, UNII-TZP1275679, EINECS 206-099-9, EINECS 210-908-0, 3-OH-butyric acid, BHBA, 3- hydroxybutyric acid, 3-hydroxy-butyric acid, DL-3-HydroxybutyricAcid, d,l-3-hydroxybutyric acid, bmse000161, bmse000905, SCHEMBL2731, (RS)-3-hydroxybutyric acid, (+/-)-beta-Hydroxybutyrate, MLS001332397, MLS001332398, 3-Hydroxybutyric acid, 95%, DL-.beta.-Hydroxybutyric acid, (+/-)-3-Hydroxybutanoic acid, CHEMBL1162496, .BETA.HYDROXYBUTYRIC ACID, DTXSID60859511, NSC3806, (.+/-.)-3-Hydroxybutyric acid, 3-Hydroxybutyric acid, tech grade, HMS2270C20, HMS3369F13, BBL027467, HB4640, LMFA01050005, s1031, STL377875, AKOS009156821, AB88579, AC-5701, FH30882, SB44475, Butanoic acid, 3-hydroxy-, (+/-)-, .BETA.-HYDROXYBUTYRIC ACID [MI], Butanoic acid, 3-hydroxy-, (A+/-)-, BETA-HYDROXYBUTYRIC ACID [WHO-DD], FP179872, SY074781, SY076545, SY114480, VS-08544, HY-113378, CS-0062335, H0228, NS00014717, Poly(3-hydroxybutyric acid), MW~500,000, D84191, EN300-147463, Poly[(R)-3-hydroxybutyrate], Mn ~500,000, Q223092, BRD-A41387824-001-06-0, (+/-)-3-Hydroxybutanoic acid, DL-?-Hydroxybutyric acid, 869DD3C9-3114-4BE2-B4A6-6F1787476E95 |
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| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 7.0 |
| Description | 3-Hydroxybutanoic acid is a ketone body. It is a chiral compound having two enantiomers. The concentration of beta-hydroxybutyrate, like that of other ketone bodies, is increased in ketosis. In humans, beta-hydroxybutyrate is synthesized in the liver from acetyl-CoA in a reaction catalyzed by the enzyme beta-hydroxybutyrate dehydrogenase and can be used as an energy source by the brain when blood glucose is low. Diabetic patients can have their ketone levels tested via urine or blood to indicate diabetic ketoacidosis. In alcoholic ketoacidosis, this ketone body is produced in greatest concentration. Both types of ketoacidosis result in an increasebeta-hydroxybutyrate to oxaloacetate ratio, resulting in TCA cycle stalling and shifting of glucose towards ketone body production. [Wikipedia] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 69.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q8VC69, Q80UJ1, P53987, O60669, Q66HS9, P34707, n.a., P0DTD1 |
| Iupac Name | 3-hydroxybutanoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | -0.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C4H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHBMMWSBFZVSSR-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | 0.701 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | -1.282 |
| Synonyms | (1)-3-Hydroxybutyrate, (1)-3-Hydroxybutyric acid, 3 HBA, 3-Hydroxy-butanoate, 3-Hydroxy-butanoic acid, 3-Hydroxy-butyrate, 3-Hydroxy-butyric acid, 3-Hydroxybutanoate, 3-Hydroxybuttersaeure, 3-Hydroxybutyrate, 3-Hydroxybutyric acid, 3-OH-Butyrate, 3-OH-Butyric acid, b-Hydroxy-N-butyrate, b-Hydroxy-N-butyric acid, b-Hydroxybutanoate, b-Hydroxybutanoic acid, b-Hydroxybuttersaeure, b-Hydroxybutyrate, b-Hydroxybutyric acid, beta-Hydroxy-N-butyrate, beta-Hydroxy-N-butyric acid, beta-Hydroxybutanoate, beta-Hydroxybutanoic acid, beta-Hydroxybuttersaeure, beta-Hydroxybutyrate, beta-Hydroxybutyric acid, BHBA, Biopol, DL-3-Hydroxybutyrate, DL-3-Hydroxybutyric acid, DL-b-Hydroxybutyrate, DL-b-Hydroxybutyric acid, DL-beta-Hydroxybutyrate, DL-beta-Hydroxybutyric acid, DL-β-hydroxybutyrate, DL-β-hydroxybutyric acid, β-hydroxy-N-butyrate, β-hydroxy-N-butyric acid, β-hydroxybutanoate, β-hydroxybutanoic acid, β-hydroxybuttersaeure, β-hydroxybutyrate, β-hydroxybutyric acid |
| Substituent Name | Hydroxy fatty acid, Short-chain hydroxy acid, Beta-hydroxy acid, Hydroxy acid, Secondary alcohol, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic acyclic compound |
| Compound Name | 3-Hydroxybutyric acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 104.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 104.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 104.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.019550999999999763 |
| Inchi | InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) |
| Smiles | CC(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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients