11-Pahsa
PubChem CID
86290200
Structure
Molecular Formula
Synonyms
- 11-PAHSA
- FAHFA(16:0/11-O-18:0)
- 11-hexadecanoyloxy-octadecanoic acid
- 11-(palmitoyloxy)stearic acid
- CHEBI:84464
Molecular Weight
538.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2014-12-18
- Modify:2025-01-11
Description
11-PAHSA is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 11-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It is functionally related to a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of an 11-PAHSA(1-).
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
11-hexadecanoyloxyoctadecanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C34H66O4/c1-3-5-7-9-10-11-12-13-14-15-19-23-27-31-34(37)38-32(28-24-20-8-6-4-2)29-25-21-17-16-18-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
SMPUVWFQRGEBKE-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C34H66O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- 11-PAHSA
- FAHFA(16:0/11-O-18:0)
- 11-hexadecanoyloxy-octadecanoic acid
- 11-(palmitoyloxy)stearic acid
- CHEBI:84464
- DTXSID201269485
- 11-(palmitoyloxy)octadecanoic acid
- LMFA07011039
- palmitic acid-11-hydroxystearic acid
- 11-(hexadecanoyloxy)octadecanoic acid
- 11-[(1-Oxohexadecyl)oxy]octadecanoic acid
- Q27157784
- 2095569-13-2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
538.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
14.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
32
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
538.49611058 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
538.49611058 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
63.6 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
38
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
505
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Solid
Fatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acid estolides [FA0709]
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/11-[(1-Oxohexadecyl)oxy]octadecanoic acidhttps://commonchemistry.cas.org/detail?cas_rn=2095569-13-2
- EPA DSSTox11-[(1-Oxohexadecyl)oxy]octadecanoic acidhttps://comptox.epa.gov/dashboard/DTXSID201269485CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingFAHFA(16:0/11-O-18:0)http://www.hmdb.ca/metabolites/HMDB0112119
- ChEBI
- Japan Chemical Substance Dictionary (Nikkaji)
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Metabolomics WorkbenchFAHFA(16:0/11-O-18:0)https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=77457
- Wikidata
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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