precursor

Showing entry for Docosahexaenoic acid

Identification

PhytoHub ID
PHUB002581
Name
Docosahexaenoic acid
Systematic Name
Not Available
Synonyms
  • 4,7,10,13,16,19-Docosahexaenoic acid
  • DHA
CAS Number
2091-24-9
Average Mass
328.496
Monoisotopic Mass
328.24023027
Chemical Formula
C22H32O2
IUPAC Name
docosa-4,7,10,13,16,19-hexaenoic acid
InChI Key
MBMBGCFOFBJSGT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)
SMILES
	CC\C=C/C\C=C/C\C=C\C\C=C/C\C=C/C\C=C/CCC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.86e-04 g/l
LogS (ALOGPS)
-6.25
LogP (ALOGPS)
6.83
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
14
Polar Surface Area
37.3
Refractivity
111.3892
Polarizability
39.174295968214274
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.8854984143453795
Number of Rings
0
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Not Available
Class
Not Available
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0039000000-e405269ba029d1b2d7092019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-4592000000-d0d2dbeb1964efe4abc42019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-7960000000-19eb492af905af8380f72019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-d9115caac0fbd930ccec2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057i-1049000000-1b0982b423cd5491e5602019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9140000000-36d2c2a4a1fbaa7876412019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-1439000000-c5fd83b4d4f8531d17e22021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-3922000000-a59c9fe862e58a93dd032021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o3-7900000000-c8cfc5620efa939690bb2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-abcf527af18f1147a0aa2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-1009000000-b5a82e4c8db24f130eb32021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9141000000-bf336bd59e28b9ea89b02021-10-12View Spectrum

Food Sources

NameGroup
AvocadoVegetables, Fruit vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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