Docosapentaenoic acid
Athanor · official
C22H34O2 · 330.5 g/mol
IUPAC name: (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid
Also called DPA, C22:5 omega-3, clupanodonic acid
Names and identifiers
- IUPAC name
- (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid
- Synonyms
- DPA, C22:5 omega-3, clupanodonic acid
+ 37 more
fatty acid 22:5, RefChem:135375, CHEBI:61204, DTXSID90865221, CHEBI:132543, docosapentaenoic acid (C22:5 N6), docosa-4,7,10,13,16-pentaenoic acid, (all-Z)-, 2E,4E,6E,8E,10E-docosapentaenoic acid, Clupanodonic acid, (7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid, all-cis-7,10,13,16,19-Docosapentaenoic acid, cis-7,10,13,16,19-Docosapentaenoic acid, 7Z,10Z,13Z,16Z,19Z-Docosapentaenoic acid, Docosapentaenoic acid 22n-3, (all Z)-7,10,13,16,19-Docosapentaenoic acid, (all-cis)-7,10,13,16,19-Docosapentaenoic Acid, Docosapentaenoic acid (22n-3), 7,10,13,16,19-docosapentaenoic acid, (7Z,10Z,13Z,16Z,19Z)-, MFCD00156103, NS3OZT14QT, (7Z,10Z,13Z,16Z,19Z)-Docosapentaenoic acid, FA 22:5, 7,10,13,16,19-Docasapentaenoic acid, (all-Z)-, CHEMBL496634, UNII-NS3OZT14QT, (all-Z)-7, 10, 13, 16, 19-docosapentaenoic acid, Clupanodonate, Docosapentaenoic, 7,10,13,16,19-Docosapentaenoic acid, (all Z)-, cis-7,10,13,16,19-DOCOSA-PENTAENOIC ACID, SCHEMBL20748, BSPBio_001300, BML3-C02, orb1218288, orb1307078, orb3025604, DTXSID6074758
- Molecular formula
- C22H34O2
- Empirical formula
- C11H17O
- Molecular weight
- 330.5 g/mol
- Exact mass
- 330.25588
- CAS number
- 24880-45-3
- PubChem CID
- 5497182
- Canonical SMILES
- CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O
- Isomeric SMILES
- CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
- InChI
- InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-
- InChIKey
- YUFFSWGQGVEMMI-JLNKQSITSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 24
- Rings
- 0
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.5
- H-bond donors
- 1
- H-bond acceptors
- 1 computed here · PubChem 2
- Rotatable bonds
- 15
- TPSA (Ų)
- 37.3
- Formal charge
- 0
- XLogP3
- 6.7 PubChem
- Complexity
- 425 PubChem
- Stereocenters
- None
- Double-bond geometry
- C3=C4: Z · C6=C7: Z · C9=C10: Z · C12=C13: Z · C15=C16: Z
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C79.95%
- H10.37%
- O9.68%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 6.77 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -5.17 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.98 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 330.51
- log P ≤ 5 (Crippen): 6.77
- H-bond donors ≤ 5: 1
- H-bond acceptors ≤ 10: 1
Breaks 1 of the four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
No GHS hazard classification was found in the sources.
Safety data sheets on the supplier’s page: Aladdin Scientific, RR Scientific, AChemBlock.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 13C NMRSpectraBase
- MS-MSHuman Metabolome Database (HMDB) (LC-ESI-IT · negative) · Human Metabolome Database (HMDB) (Linear Ion Trap · negative) · Human Metabolome Database (HMDB) (Linear Ion Trap · positive) · NIST Mass Spectrometry Data Center (IT/ion trap)
- LC-MSMassBank Europe (LTQ XL, Thermo Finnigan · LC-ESI-IT · NEGATIVE) · MassBank of North America (MoNA) (Thermo Finnigan LTQ · Linear Ion Trap · positive) · MassBank of North America (MoNA) (Thermo Finnigan LTQ · Linear Ion Trap · negative) · MassBank of North America (MoNA) (Thermo Finnigan LTQ · Linear Ion Trap · negative) · SpectraBase
- Other MSMassBank of North America (MoNA) (negative)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [2]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [3]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [4]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.