| Common Name |
5-Hydroxysebacate
| Description |
5-hydroxysebacate is a metabolite found in the urine of patients with peroxismal diseases.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29189 (5-Hydroxysebacate)
| Synonyms |
Not Available
| Chemical Formlia |
C10H17O5
| Average Molecliar Weight |
217.239
| Monoisotopic Molecliar Weight |
217.107598654
| IUPAC Name |
9-carboxy-6-hydroxynonanoate
| Traditional Name |
9-carboxy-6-hydroxynonanoate
| CAS Registry Number |
Not Available
| SMILES |
OC(CCCCC([O-])=O)CCCC(O)=O
| InChI Identifier |
InChI=1S/C10H18O5/c11-8(5-3-7-10(14)15)4-1-2-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)/p-1
| InChI Key |
QDRVFLVAMSWLBA-UHFFFAOYSA-M
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Hydroxy acids and derivatives
| Direct Parent |
Medium-chain hydroxy acids and derivatives
| Alternative Parents |
Medium-chain fatty acids
Hydroxy fatty acids
Dicarboxylic acids and derivatives
Secondary alcohols
Carboxylic acids
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
Organic anions
| Substituents |
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Organic anion
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Not Available
| Biofunction |
Not Available
| Application |
Not Available
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility7.48 mg/mLALOGPS
logP0.59ALOGPS
logP0.88ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)4.47ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.66 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity63.65 m3·mol-1ChemAxon
Polarizability22.68 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Not Available
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
Not Available
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29189
| Metagene Link |
HMDB29189
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Acebilustat
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 26019338
