2-Hydroxyadipic acid
PubChem CID: 193530
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| Compound Synonyms | 2-Hydroxyhexanedioic acid, 2-Hydroxyadipic acid, 18294-85-4, Hexanedioic acid, 2-hydroxy-, a-hydroxyadipic acid, 2-hydroxy-Hexanedioic acid, 2-Hydroxyadipate, alpha-Hydroxyadipic acid, a-Hydroxyadipate, DL-2-Hydroxyadipic acid, Hexanedioic acid, hydroxy-, 2-hydroxy-adipate, alpha-Hydroxyadipate, 2,3,4-Trideoxyhexaric acid, DL-2-Hydroxyadipate, (2S)-2-HYDROXY-HEXANEDIOIC ACID, 2-hydroxy-adipic acid, 2-hydroxy-hexanedioate, 2-Hydroxyhexanedioicacid, 2,3,4-Trideoxyhexarate, MFCD18642136, CHEBI:17023, DTXSID20864823, ?-HYDROXYADIPIC ACID, R89QH9TSX6, SCHEMBL59279, DTXCID00813298, AC1615, LMFA01170049, AKOS006372784, SB84115, CS-12610, PD102013, SY122581, DB-330374, HY-113101, CS-0059570, NS00124189, C02360, Q27102177, 856E4286-C271-496F-99EC-2221665B7C1B |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 11.0 |
| Description | 2-Hydroxyadipic acid is a hydroxy-dicarboxylic acid formed by the reduction of 2-ketoadipic acid. Deficiency of 2-ketoadipic dehydrogenase causes 2-ketoadipic acidemia (OMIM 245130), a condition characterized by accumulation and excretion of 2-hydroxyadipic acid (with 2-ketoadipic and 2-aminoadipic) probably without adverse phenotypic effects.(OMMBID - The Metabolic and Molecular Bases of Inherited Disease, CH.95). A method involving derivatization and combined gas chromatography--mass spectrometry has been recently developed to separate the enantiomers of 3-hydroxyadipic acid (PMID: 3980660). It has been shown that 3-hydroxyadipic acid excreted in urine consists of at least 95% of the L-enantiomer. This finding supports the hypothesis that dicarboxylic acids are degraded by ordinary beta-oxidation, and indicates that adipic acid may be converted into succinic acid. (PMID: 3980660) [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxyhexanedioic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | -0.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C6H10O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OTTXIFWBPRRYOG-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.199 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | -1.092 |
| Synonyms | 2-hydroxy-adipate, 2-hydroxy-adipic acid, 2-hydroxy-hexanedioate, 2-hydroxy-hexanedioic acid, 2-Hydroxyadipate, 2-Hydroxyadipic acid, 2-Hydroxyhexanedioate, 2-Hydroxyhexanedioic acid, 2,3,4-Trideoxyhexarate, 2,3,4-Trideoxyhexaric acid, a-Hydroxyadipate, a-Hydroxyadipic acid, alpha-Hydroxyadipate, alpha-Hydroxyadipic acid, DL-2-Hydroxyadipate, DL-2-Hydroxyadipic acid |
| Substituent Name | Hydroxy fatty acid, Medium-chain fatty acid, Monosaccharide, Hydroxy acid, Dicarboxylic acid or derivatives, Alpha-hydroxy acid, Secondary alcohol, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic acyclic compound |
| Compound Name | 2-Hydroxyadipic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 162.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 162.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.14357419999999993 |
| Inchi | InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11) |
| Smiles | C(CC(C(=O)O)O)CC(=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