3-Hydroxyoctanoic acid
PubChem CID: 26613
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| Compound Synonyms | 3-HYDROXYOCTANOIC ACID, 14292-27-4, 88930-08-9, (+/-)-3-Hydroxyoctanoic acid, 3-Hydroxyoctanoate, 3-hydroxycaprylic acid, 3-hydroxy caprylic acid, Octanoic acid, 3-hydroxy-, 3-hydroxy-octanoic acid, 8M44B02CSJ, 120659-38-3, MFCD00133277, Octanoic acid,3-hydroxy-, 3-HYDROXYOCTANOICACID, beta-hydroxyoctanoic acid, UNII-8M44B02CSJ, 3-Hydroxycaprylic Acid, ss-Hydroxyoctanoic Acid, (+/-)-3-Hydroxyoctanoic Acid, 3-OH octanoic acid, 3-OH-caprylic acid, beta-OH-caprylic acid, beta-OH-octanoic acid, beta-hydroxycaprylic acid, DL-beta-Hydroxycaprylic acid, SCHEMBL112858, CHEBI:37098, DTXSID00864487, DTXSID401343609, .BETA.-HYDROXYOCTANOIC ACID, 3HO, IBA79686, NDA93008, PAA29227, UBA98772, LMFA01050021, AKOS011680663, PD077430, TS-10038, (+/-)-3-Hydroxyoctanoic acid, >=97%, 3-HYDROXYOCTANOIC ACID, (+/-)-, HY-113058, CS-0059460, EN300-79364, C20793, F87768, Q15410154, Z982131990, 56D53B3D-0070-413F-9F5E-C9D4528A9786 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids |
| Deep Smiles | CCCCCCCC=O)O)))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Description | 3-Hydroxycaprylic acid is an organic (3-hydroxy dicarboxylic) acid, a metabolite of medium-chain fatty acid oxidation found in human urine. It is believed that urinary 3-hydroxy dicarboxylic acids are derived from the w-oxidation of 3-hydroxy fatty acids and the subsequent b-oxidation of longer-chain 3-hydroxy dicarboxylic acids. (PMID 1870421 ) [HMDB] |
| Classyfire Subclass | Medium-chain hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxyoctanoic acid |
| Class | Hydroxy acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.4 |
| Superclass | Organic acids and derivatives |
| Subclass | Medium-chain hydroxy acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O3 |
| Inchi Key | NDPLAKGOSZHTPH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | (+/-)-3-Hydroxyoctanoate, (+/-)-3-Hydroxyoctanoic acid, 3-hydroxy caprylic acid, 3-hydroxy-octanoate, 3-hydroxy-octanoic acid, 3-Hydroxycaprylate, 3-Hydroxycaprylic acid, 3-Hydroxyoctanoate, 3-Hydroxyoctanoic acid, 3-Hydroxyoctanoic acid homopolymer, 3-OH Octanoate, 3-OH Octanoic acid, 3-OH-Caprylate, 3-OH-Caprylic acid, 3HO, 8:0(3-OH), b-Hydroxycaprylate, b-Hydroxycaprylic acid, B-hydroxyoctanoate, B-hydroxyoctanoic acid, b-OH-Caprylate, b-OH-Caprylic acid, b-OH-Octanoate, b-OH-Octanoic acid, beta-Hydroxycaprylate, beta-Hydroxycaprylic acid, beta-hydroxyoctanoate, beta-hydroxyoctanoic acid, beta-OH-Caprylate, beta-OH-Caprylic acid, beta-OH-Octanoate, beta-OH-Octanoic acid, Poly-3-hydroxyoctanoate, Poly-3-hydroxyoctanoic acid, β-hydroxycaprylate, β-hydroxycaprylic acid, β-hydroxyoctanoate, β-hydroxyoctanoic acid, β-OH-caprylate, β-OH-caprylic acid, β-OH-octanoate, β-OH-octanoic acid, 3-hydroxyoctanoic acid |
| Substituent Name | Medium-chain hydroxy acid, Medium-chain fatty acid, Beta-hydroxy acid, Fatty acyl, Fatty acid, Secondary alcohol, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | 3-Hydroxyoctanoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 160.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 160.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11) |
| Smiles | CCCCCC(CC(=O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/4013523 - 2. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408