ContaminantDB: Campesteryl ferulate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 01:36:18 UTC

Update Date

2016-11-09 01:18:59 UTC

Accession Number

CHEM030020

Identification

Common Name

Campesteryl ferulate

Class

Small Molecule

Description

Constituent of various cereal grains 26Mg has found application in isotopic geology, similar to that of aluminium. 26Mg is a radiogenic daughter product of 26Al, which has a half-life of 717,000 years. Large enrichments of stable 26Mg have been observed in the Ca-Al-rich inclusions of some carbonaceous chondrite meteorites. The anomalous abundance of 26Mg is attributed to the decay of its parent 26Al in the inclusions. Therefore, the meteorite must have formed in the solar nebula before the 26Al had decayed. Hence, these fragments are among the oldest objects in the solar system and have preserved information about its early history.; Elemental magnesium is a fairly strong, silvery-white, light-weight metal (two thirds the density of aluminium). It tarnishes slightly when exposed to air, although unlike the alkaline metals, storage in an oxygen-free environment is unnecessary because magnesium is protected by a thin layer of oxide which is fairly impermeable and hard to remove. Like its lower periodic table group neighbor calcium, magnesium reacts with water at room temperature, though it reacts much more slowly than calcium. When it is submerged in water, hydrogen bubbles will almost unnoticeably begin to form on the surface of the metal, though if powdered it will react much more rapidly. The reaction will occur faster with higher temperatures (see precautions). Magnesium also reacts exothermically with most acids, such as hydrochloric acid (HCl). As with aluminium, zinc and many other metals, the reaction with hydrochloric acid produces the chloride of the metal and releases hydrogen gas.; Historically, magnesium was one of the main aerospace construction metals and was used for German military aircraft as early as World War I and extensively for German aircraft in World War II. The Germans coined the name 'Elektron' for magnesium alloy which is still used today. Due to perceived hazards with magnesium parts in the event of fire, the application of magnesium in the commercial aerospace industry was generally restricted to engine related components. Currently the use of magnesium alloys in aerospace is increasing, mostly driven by the increasing importance of fuel economy and the need to reduce weight. The development and testing of new magnesium alloys continues, notably Elektron 21 which has successfully undergone extensive aerospace testing for suitability in engine, internal and airframe components. The European Community runs three R&D magnesium projects in the Aerospace priority of Six Framework Program.; Magnesium (pronounced /mæ??ni?zi?m/) is a chemical element with the symbol Mg, atomic number 12, atomic weight 24.3050 and common oxidation number +2.; Magnesium compounds are typically white crystals. Most are soluble in water, providing the sour-tasting magnesium ion Mg2+. Small amounts of dissolved magnesium ion contributes to the tartness and taste of natural waters. Magnesium ion in large amounts is an ionic laxative, and magnesium sulfate (Epsom salts) is sometimes used for this purpose. So-called "milk of magnesia" is a water suspension of one of the few insoluble magnesium compounds, magnesium hydroxide. The undissolved particles give rise to its appearance and name. Milk of magnesia is a mild base commonly used as an antacid.; Magnesium is a highly flammable metal, but while it is easy to ignite when powdered or shaved into thin strips, it is difficult to ignite in mass or bulk. Once ignited, it is difficult to extinguish, being able to burn in both nitrogen (forming magnesium nitride), and carbon dioxide (forming magnesium oxide and carbon). On burning in air, magnesium produces a brilliant white light. Thus magnesium powder (flash powder) was used as a source of illumination in the early days of photography. Later, magnesium ribbon was used in electrically ignited flash bulbs. Magnesium powder is used in the manufacture of fireworks and marine flares where a brilliant white light is required. Flame temperatures of magnesium and magnesium alloys can reach 1,371 °C (2,500 °F), although flame height above the burning metal is usually less than 300 mm (12 in).; Magnesium is a vital component of a healthy human diet. Human magnesium deficiency (including conditions which show few overt symptoms) is relatively common, with only 32% of the United States meeting the RDA-DRI, and has been implicated in the development of a number of human illnesses such as asthma, osteoporosis, and ADHD.; Magnesium salts are essential in nutrition, being required for the activity of many enzymes, especially those concerned with oxidative phosphorylation. Physiologically, it exists as an ion in the body. It is a component of both intra- and extracellular fluids and is excreted in the urine and feces. Deficiency causes irritability of the nervous system with tetany, vasodilatation, convulsions, tremors, depression, and psychotic behavior. Magnesium ion in large amounts is an ionic laxative, and magnesium sulfate (Epsom salts) is sometimes used for this purpose. So-called "milk of magnesia" is a water suspension of one of the few insoluble magnesium compounds, magnesium hydroxide; There are a number of magnesium dietary supplements available. Magnesium oxide, one of the most common because it has a high magnesium content per weight, has been reported to be the least bioavailable. Magnesium citrate has been reported as more bioavailable than oxide or amino-acid chelate (glycinate) forms.; the undissolved particles give rise to its appearance and name. Milk of magnesia is a mild base, and is commonly used as an antacid. Campesteryl ferulate is found in cereals and cereal products.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Campesteryl ferulic acid	Generator
14-(5,6-Dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₈H₅₆O₄

Average Molecular Mass

576.849 g/mol

Monoisotopic Mass

576.418 g/mol

CAS Registry Number

20972-07-0

IUPAC Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

SMILES

COC1=C(O)C=CC(\C=C/C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)=C1

InChI Identifier

InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11-

InChI Key

SWIWTAJTJOYCTB-BOPFTXTBSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Delta-5-steroid
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	7.4e-06 g/L	ALOGPS
logP	7.93	ALOGPS
logP	9.97	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.18 m³·mol⁻¹	ChemAxon
Polarizability	68.7 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i4-2309170000-f0c04e704762f2eba062	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-053u-3019017000-6699aac253ab20639127	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Campesteryl ferulate,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1503390000-c72c3581076d2b4bcd19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004r-4917320000-43fbf760d88dc4b64fb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kr-5149010000-bdcefdc34d8109caac12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0204090000-978a7dadfbfcd16657c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-0709140000-878d44c43536f944f7c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-1409000000-67e7486000086b06ea9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0001090000-a4d6aad6b6f094546363	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05ia-0401290000-b3fa08b0aa6800778fe1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fl0-0300190000-f59bb213b81380f3aad8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000190000-fdd4094930e15e1ef7cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9322120000-e05107b2755327ef3332	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05al-9631000000-44423afe0fb291427703	Spectrum