Identification
- Generic Name
- Palmitoleic Acid
- DrugBank Accession Number
- DB04257
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Palmitoleic Acid (DB04257)
- Weight
- Average: 254.4082
Monoisotopic: 254.224580204 - Chemical Formula
- C16H30O2
- Synonyms
- (9Z)-hexadecenoic acid
- (Z)-9-hexadecenoic acid
- (Z)-hexadec-9-enoic acid
- 9-cis-hexadecenoic acid
- cis-9-Hexadecenoic acid
- palmitolinoleic acid
- zoomaric acid
- External IDs
- 16:1(N-7)
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase Not Available Aquifex aeolicus (strain VF5) UFatty-acid peroxygenase Not Available Bacillus subtilis (strain 168) UBifunctional P-450/NADPH-P450 reductase Not Available Bacillus megaterium - 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Long-chain fatty acids
- Alternative Parents
- Unsaturated fatty acids / Straight chain fatty acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Long-chain fatty acid / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- hexadec-9-enoic acid (CHEBI:28716) / Unsaturated fatty acids, Monounsaturated fatty acids (C08362) / Unsaturated fatty acids (LMFA01030056)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 209B6YPZ4I
- CAS number
- 373-49-9
- InChI Key
- SECPZKHBENQXJG-FPLPWBNLSA-N
- InChI
- InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
- IUPAC Name
- (9Z)-hexadec-9-enoic acid
- SMILES
- CCCCCC\C=C/CCCCCCCC(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0003229
- KEGG Compound
- C08362
- PubChem Compound
- 445638
- PubChem Substance
- 46508831
- ChemSpider
- 393216
- BindingDB
- 50269531
- ChEBI
- 28716
- ChEMBL
- CHEMBL453509
- ZINC
- ZINC000008221009
- PDBe Ligand
- PAM
- PDB Entries
- 1fag / 1fk3 / 1izo / 1smj / 1uvb / 1yh8 / 1yhc / 2uuh / 3ekd / 3gbg … show 43 more
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) -0.1 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 0.000447 mg/mL ALOGPS logP 6.71 ALOGPS logP 5.89 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 4.99 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 78.2 m3·mol-1 Chemaxon Polarizability 32.87 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9945 Blood Brain Barrier + 0.9539 Caco-2 permeable + 0.8371 P-glycoprotein substrate Non-substrate 0.5962 P-glycoprotein inhibitor I Non-inhibitor 0.9487 P-glycoprotein inhibitor II Non-inhibitor 0.8964 Renal organic cation transporter Non-inhibitor 0.9272 CYP450 2C9 substrate Non-substrate 0.7643 CYP450 2D6 substrate Non-substrate 0.8954 CYP450 3A4 substrate Non-substrate 0.6678 CYP450 1A2 substrate Inhibitor 0.9107 CYP450 2C9 inhibitor Non-inhibitor 0.8972 CYP450 2D6 inhibitor Non-inhibitor 0.9545 CYP450 2C19 inhibitor Non-inhibitor 0.9467 CYP450 3A4 inhibitor Non-inhibitor 0.9295 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9349 Ames test Non AMES toxic 0.9674 Carcinogenicity Non-carcinogens 0.6568 Biodegradation Ready biodegradable 0.811 Rat acute toxicity 1.3991 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9133 hERG inhibition (predictor II) Non-inhibitor 0.9103
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.3792518 predictedDarkChem Lite v0.1.0 [M-H]- 193.9338518 predictedDarkChem Lite v0.1.0 [M-H]- 193.6257518 predictedDarkChem Lite v0.1.0 [M-H]- 193.3839518 predictedDarkChem Lite v0.1.0 [M-H]- 170.41113 predictedDeepCCS 1.0 (2019) [M+H]+ 174.4308 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.44191 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Aquifex aeolicus (strain VF5)
- Pharmacological action
- Unknown
- General Function
- Udp-3-o-[3-hydroxymyristoyl] n-acetylglucosamine deacetylase activity
- Specific Function
- Involved in the biosynthesis of lipid A, a phosphorylated glycolipid that anchors the lipopolysaccharide to the outer membrane of the cell.
- Gene Name
- lpxC
- Uniprot ID
- O67648
- Uniprot Name
- UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase
- Molecular Weight
- 32144.765 Da
References
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
- Specific Function
- Catalyzes the alpha- and beta-hydroxylation of myristic acid in the presence of hydrogen peroxide.
- Gene Name
- cypC
- Uniprot ID
- O31440
- Uniprot Name
- Fatty-acid peroxygenase
- Molecular Weight
- 48108.7 Da
References
- Kind
- Protein
- Organism
- Bacillus megaterium
- Pharmacological action
- Unknown
- General Function
- Nadph-hemoprotein reductase activity
- Specific Function
- Functions as a fatty acid monooxygenase. Catalyzes hydroxylation of medium and long-chain fatty acids at omega-1, omega-2 and omega-3 positions, with optimum chain lengths of 12-16 carbons (lauric,...
- Gene Name
- cyp102A1
- Uniprot ID
- P14779
- Uniprot Name
- Bifunctional cytochrome P450/NADPH--P450 reductase
- Molecular Weight
- 117780.49 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52