3-Hydroxy-Propanoic Acid

Identification

Name
3-Hydroxy-Propanoic Acid
Accession Number
DB03688  (EXPT00183)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
C4ZF6XLD2X
CAS number
Not Available
Weight
Average: 90.0779
Monoisotopic: 90.031694058
Chemical Formula
C3H6O3
InChI Key
ALRHLSYJTWAHJZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
IUPAC Name
3-hydroxypropanoic acid
SMILES
OCCC(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPimelyl-[acyl-carrier protein] methyl ester esteraseNot AvailableEscherichia coli (strain K12)
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
PathwayCategory
Malonyl-coa decarboxylase deficiencyDisease
Methylmalonic Aciduria Due to Cobalamin-Related DisordersDisease
Propanoate MetabolismMetabolic
Malonic AciduriaDisease
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB00700
KEGG Compound
C01013
PubChem Compound
68152
PubChem Substance
46508403
ChemSpider
61460
ChEBI
33404
ChEMBL
CHEMBL1205969
HET
3OH
PDB Entries
1m33 / 3s8h

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility647.0 mg/mLALOGPS
logP-0.95ALOGPS
logP-0.8ChemAxon
logS0.86ALOGPS
pKa (Strongest Acidic)4.2ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity19.05 m3·mol-1ChemAxon
Polarizability8.15 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9305
Blood Brain Barrier+0.818
Caco-2 permeable-0.5772
P-glycoprotein substrateNon-substrate0.7849
P-glycoprotein inhibitor INon-inhibitor0.9723
P-glycoprotein inhibitor IINon-inhibitor0.9707
Renal organic cation transporterNon-inhibitor0.9256
CYP450 2C9 substrateNon-substrate0.8478
CYP450 2D6 substrateNon-substrate0.9004
CYP450 3A4 substrateNon-substrate0.7941
CYP450 1A2 substrateNon-inhibitor0.8297
CYP450 2C9 inhibitorNon-inhibitor0.9443
CYP450 2D6 inhibitorNon-inhibitor0.9582
CYP450 2C19 inhibitorNon-inhibitor0.95
CYP450 3A4 inhibitorNon-inhibitor0.9343
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9779
Ames testNon AMES toxic0.9211
CarcinogenicityNon-carcinogens0.7613
BiodegradationReady biodegradable0.9714
Rat acute toxicity1.5815 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9709
hERG inhibition (predictor II)Non-inhibitor0.9625
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0002-0900000000-26c10a7c09d2819f18b3
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0fba-0900000000-8bf04c0af8fd2e3b58de
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-00di-9000000000-3f5b72b8462bfcb4f391
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-00di-9000000000-3e9fa999dd5a46584db4
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-03fu-5900000000-bd7d31d2678f47785461
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-000i-9000000000-d440d21b0f161a9853f1
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-0a4r-9000000000-242c99f8bca595fe224e
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-052f-9000000000-a9bac0e4116df119abb1
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-0006-9000000000-081d862d9b4bc28ae21b
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, NegativeLC-MS/MSsplash10-0006-9000000000-be05ae87088e43aa060d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-9e7369e67b8849650d52
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fs-9000000000-6bc03f735cf4358adaaf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05di-9000000000-8c197b7691bbbacb263a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-1983baaf50a36f58c36c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-9000000000-5cc8fd5907f4674c72f3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-3e0c27682d8f7902d021
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-000i-9000000000-d440d21b0f161a9853f1
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0a4r-9000000000-dba7e70fabc7dac6fe4b
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-052f-9000000000-a9bac0e4116df119abb1
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0006-9000000000-081d862d9b4bc28ae21b
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0006-9000000000-be05ae87088e43aa060d
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Hydroxy acids and derivatives
Sub Class
Beta hydroxy acids and derivatives
Direct Parent
Beta hydroxy acids and derivatives
Alternative Parents
Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Beta-hydroxy acid / Monocarboxylic acid or derivatives / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Primary alcohol / Organooxygen compound / Carbonyl group
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
3-hydroxy monocarboxylic acid, omega-hydroxy fatty acid (CHEBI:33404)

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Pimelyl-[acyl-carrier protein] methyl ester esterase activity
Specific Function
The physiological role of BioH is to remove the methyl group introduced by BioC when the pimeloyl moiety is complete. It allows to synthesize pimeloyl-ACP via the fatty acid synthetic pathway throu...
Gene Name
bioH
Uniprot ID
P13001
Uniprot Name
Pimeloyl-[acyl-carrier protein] methyl ester esterase
Molecular Weight
28504.785 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:31