PhytoHub: Showing entry for Docosahexaenoic acid

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

External Links

No external links

Taxonomy as Food Phytochemical

Family: Not Available
Class: Not Available
Sub-class: Not Available

Spectra from Phytohub

Spectrum Type	Instrument Type	Technology	Ion Mode	Collision Energy	View
Predicted GC-MS	GC-MS	Predicted by CFM-ID 2.0, energy0	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, energy0	Ei	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O[Si](C)(C)C)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O[Si](C)(C)C(C)(C)C)	Positive	Not Available	View Spectrum
LC-MS/MS	LC-ESI-Q	UNKNOWN	Negative	40V	View Spectrum
LC-MS/MS	LC-ESI-QTOF	UNKNOWN	Negative	35V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 2.0 (Dockerfile v0.0.0).	Positive	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 2.0 (Dockerfile v0.0.0).	Positive	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 2.0 (Dockerfile v0.0.0).	Positive	40V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 2.0 (Dockerfile v0.0.0).	Negative	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 2.0 (Dockerfile v0.0.0).	Negative	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 2.0 (Dockerfile v0.0.0).	Negative	40V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Positive	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Positive	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Positive	40V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Negative	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Negative	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Negative	40V	View Spectrum

Food Sources

	Name	Group
	Avocado	Vegetables, Fruit vegetables	Publications	Show

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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Showing entry for Docosahexaenoic acid