ChemFOnt: Showing chemical card for Cetoleic acid (CFc000001722)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:46:25 UTC

Chemfont ID

CFc000001722

Molecule Identification

Common Name

Cetoleic acid

Definition

Cetoleic acid is a poly-unsaturated fatty acid. Source: fish oils and rapeseed. Found as a lipid membrane component.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Catelaidate	Generator
Cetoleic acid	HMDB
Cetoleic acid, (e)-isomer	HMDB
(11E)-11-Docosenoic acid	HMDB
(e)-11-Docosenoic acid	HMDB
Cetelaidic acid	HMDB
FA(22:1(11E))	HMDB
FA(22:1n11)	HMDB
trans-Docos-11-enoic acid	HMDB

Chemical Formula

C₂₂H₄₂O₂

Average Molecular Weight

338.5677

Monoisotopic Molecular Weight

338.318480588

IUPAC Name

(11E)-docos-11-enoic acid

Traditional Name

(E)-docos-11-enoic acid

CAS Registry Number

1002-96-6

SMILES

CCCCCCCCCC\C=C\CCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11+

InChI Key

KJDZDTDNIULJBE-VAWYXSNFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Unsaturated fatty acids (LMFA01030400 )

Functional Ontology

Physiological effect

Not Available

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 9368807)

Cellular substructure

Membrane (HMDB: HMDB0002884)
Extracellular (HMDB: HMDB0002884)

Exogenous (HMDB: HMDB0002884)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Domestic goat (FooDB: FOOD00529)

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Anchovy (FooDB: FOOD00566)
Blue whiting (FooDB: FOOD00567)
Carp bream (FooDB: FOOD00568)
Clupeinae (Herring, Sardine, Sprat) (FooDB: FOOD00520)
Burbot (FooDB: FOOD00313)
Sturgeon (FooDB: FOOD00570)
Charr (FooDB: FOOD00571)
Gadus (Common cod) (FooDB: FOOD00515)
Common dab (FooDB: FOOD00574)
Spiny dogfish (FooDB: FOOD00575)
Anguilliformes (FooDB: FOOD00577)
Flatfish (FooDB: FOOD00535)
Garfish (FooDB: FOOD00579)
Haddock (FooDB: FOOD00374)
Gadiformes (FooDB: FOOD00580)
Atlantic halibut (FooDB: FOOD00516)
Greenland halibut/turbot (FooDB: FOOD00370)
Lake trout (FooDB: FOOD00582)
Lemon sole (FooDB: FOOD00583)
Common ling (FooDB: FOOD00397)
Lumpsucker (FooDB: FOOD00585)
Scombridae (Bonito, Mackerel, Tuna) (FooDB: FOOD00586)
Norway haddock (FooDB: FOOD00588)
Norway pout (FooDB: FOOD00590)
Perciformes (FooDB: FOOD00527)
Northern pike (FooDB: FOOD00431)
Pikeperch (FooDB: FOOD00595)
Pleuronectidae (Dab, Halibut, Plaice) (FooDB: FOOD00596)
Pollock (FooDB: FOOD00513)
Rainbow trout (FooDB: FOOD00444)
Pacific ocean perch (FooDB: FOOD00598)
Salmonidae (Salmon, Trout) (FooDB: FOOD00493)
Catfish (FooDB: FOOD00605)
Thunnus (FooDB: FOOD00607)
Turbot (FooDB: FOOD00364)
Whitefish (FooDB: FOOD00503)
Whiting (FooDB: FOOD00504)
Atlantic wolffish (FooDB: FOOD00296)
Fishes (FooDB: FOOD00865)

Other fish product (FooDB: FOOD00665)

True frog (FooDB: FOOD00578)

True seal (FooDB: FOOD00600)

Kombu (FooDB: FOOD00602)
Agar (FooDB: FOOD00284)

Cetacea (Dolphin, Porpoise, Whale) (FooDB: FOOD00609)

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)

Other fruit product (FooDB: FOOD00765)
Fruit preserve (FooDB: FOOD00660)

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)

Distilled beverage

Spirit (FooDB: FOOD00276)
Liquor (FooDB: FOOD00616)
Whisky (FooDB: FOOD00623)

Fermented beverage

Beer (FooDB: FOOD00268)
Grape wine (FooDB: FOOD00612)

Fortified wines

Sherry (FooDB: FOOD00632)
Vermouth (FooDB: FOOD00631)

Water (FooDB: FOOD00664)

Alcoholic beverage

Other alcoholic beverage (FooDB: FOOD00278)

Shoot vegetable

Fruit vegetable

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)

Other vegetable

Okra (FooDB: FOOD00420)

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Baby food (FooDB: FOOD00668)

Cereal and cereal product

Other bread (FooDB: FOOD00269)

Wheat bread (FooDB: FOOD00808)
Rye bread (FooDB: FOOD00809)

Barley (FooDB: FOOD00088)
Common buckwheat (FooDB: FOOD00079)
Corn (FooDB: FOOD00205)
Millet (FooDB: FOOD00126)
Oat (FooDB: FOOD00022)
Rice (FooDB: FOOD00125)
Rye (FooDB: FOOD00169)
Wheat (FooDB: FOOD00561)
Hard wheat (FooDB: FOOD00242)
White bread (FooDB: FOOD00987)

Other bread product (FooDB: FOOD00805)

Crisp bread (FooDB: FOOD00640)

Sugar (FooDB: FOOD00651)

Salad dressing (FooDB: FOOD00645)

Sugar substitute (FooDB: FOOD00656)

Salt (FooDB: FOOD00647)

Sauce (FooDB: FOOD00646)

Lentils (FooDB: FOOD00098)

Chickpea (FooDB: FOOD00047)
Common pea (FooDB: FOOD00141)

Soy bean (FooDB: FOOD00085)

Miso (FooDB: FOOD00695)
Soy milk (FooDB: FOOD00736)
Soy sauce (FooDB: FOOD00694)
Tofu (FooDB: FOOD00696)

Unclassified food or beverage

Unclassified food or beverage (FooDB: FOOD00672)

Sausage (FooDB: FOOD00652)
Meatball (FooDB: FOOD00653)
Pate (FooDB: FOOD00655)
Cold cut (FooDB: FOOD00770)

Dumpling (FooDB: FOOD00669)
Other dish (FooDB: FOOD00836)
Pizza (FooDB: FOOD00637)
Soup (FooDB: FOOD00670)

Margarine-like spread (FooDB: FOOD00844)
Margarine (FooDB: FOOD00843)

Fish oil (FooDB: FOOD00990)
Fats and oils (FooDB: FOOD00864)

Milk and milk product

Other milk product

Butter (FooDB: FOOD00648)
Casein (FooDB: FOOD00659)
Whey (FooDB: FOOD00658)
Cream (FooDB: FOOD00650)
Dried milk (FooDB: FOOD00689)

Fermented milk product

Cheese (FooDB: FOOD00617)
Yogurt (FooDB: FOOD00620)
Ymer (FooDB: FOOD00638)

Unfermented milk

Pastry (FooDB: FOOD00641)
Gelatin dessert (FooDB: FOOD00725)

Ice cream (FooDB: FOOD00624)
Other frozen dessert (FooDB: FOOD00729)

Other confectionery

Chocolate spread (FooDB: FOOD00676)

Cocoa and cocoa product

Coffee and coffee product

Cracker (FooDB: FOOD00787)
Other snack food (FooDB: FOOD00639)

Eggs (FooDB: FOOD00619)

Endogenous (HMDB: HMDB0002884)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.3e-05 g/L	ALOGPS
logP	8.97	ALOGPS
logP	8.56	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	105.81 m³·mol⁻¹	ChemAxon
Polarizability	46.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available