| Common Name |
4-Hydroxystachydrine
| Description |
4-hydroxystachydrine is a biomarker of citrus consumption found in urine.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29230 (4-Hydroxystachydrine)
| Synonyms |
| Value |
Source |
4-Hydroxy-stachydrineHMDB
| Chemical Formlia |
C7H13NO3
| Average Molecliar Weight |
159.183
| Monoisotopic Molecliar Weight |
159.089543287
| IUPAC Name |
(2R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
| Traditional Name |
(2R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
| CAS Registry Number |
Not Available
| SMILES |
[H]OC1C[C@H](C([O-])=O)[N+](C)(C)C1
| InChI Identifier |
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5?,6-/m1/s1
| InChI Key |
MUNWAHDYFVYIKH-PRJDIBJQSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as proline and derivatives. These are compounds containing proline or a derivative thereof resliting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Proline and derivatives
| Alternative Parents |
D-alpha-amino acids
Pyrrolidine carboxylic acids
N-alkylpyrrolidines
Tetraalkylammonium salts
Secondary alcohols
Carboxylic acid salts
1,2-aminoalcohols
Monocarboxylic acids and derivatives
Carboxylic acids
Azacyclic compounds
Organopnictogen compounds
Organic salts
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Proline or derivatives
Alpha-amino acid
D-alpha-amino acid
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
N-alkylpyrrolidine
Tetraalkylammonium salt
Pyrrolidine
Quaternary ammonium salt
1,2-aminoalcohol
Carboxylic acid salt
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic salt
Aliphatic heteromonocyclic compound
| Molecliar Framework |
Aliphatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
| Biofunction |
Nutrient
| 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 Solubility12.2 mg/mLALOGPS
logP-1.5ALOGPS
logP-5ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2.06ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity61.43 m3·mol-1ChemAxon
Polarizability15.94 Å3ChemAxon
Number of Rings1ChemAxon
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 |
333078
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29230
| Metagene Link |
HMDB29230
| METLIN ID |
Not Available
| PubChem Compound |
375481
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: HDAC-IN-4
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 9928284
