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

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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