3,4-Dihydroxybutanoic acid
PubChem CID: 150929
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| Compound Synonyms | 3,4-Dihydroxybutanoic acid, 1518-61-2, 2-Deoxytetronic acid, 3,4-dihydroxybutyric acid, Butanoic acid, 3,4-dihydroxy-, (S)-3,4-Dihydroxybutyric acid, 3,4-dihydroxybutanoate, 3,4-dihydroxybutanoicacid, 2-Deoxytetronate, Butanoic acid, 3,4-dihydroxy-, (3S)-, (S)-3,4-Dihydroxybutanoate, SCHEMBL415845, CHEBI:86371, DTXSID70934348, (S)-3,4-Dihydroxy-butyric acid, LMFA01050461, AKOS006379374, SB84506, G87493, A901532, Q27159112 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 8.0 |
| Description | 3,4-Dihydroxybutyric acid is a normal human urinary metabolite that is excreted in increased concentration in patients with succinic semialdehyde dehydrogenase (SSADH) deficiency. (PMID 12127325) Normal adults excrete 0.37 +/- 0.15 (SD) mmoles of 3,4-dihydroxybutyrate per 24 hr. The compound is also detectable in blood. The renal clearance of this compound is roughly equal that of creatinine. [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dihydroxybutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C4H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZAIOXUZHHTJKN-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | 0.446 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | -1.486 |
| Synonyms | (S)-3,4-Dihydroxy-butyric acid, (S)-3,4-Dihydroxybutanoate, (S)-3,4-Dihydroxybutanoic acid, 2-Deoxytetronate, 2-Deoxytetronic acid, 3,4-Dihydroxybutanoate, 3,4-Dihydroxybutanoic acid |
| Compound Name | 3,4-Dihydroxybutanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 120.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 120.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 120.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.6087552000000003 |
| Inchi | InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8) |
| Smiles | C(C(CO)O)C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients