Isofucosterol 3-O-[6-O-(9,12-Octadecadienoyl)-b-D-glucopyranoside] (CHEM027192)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:33:44 UTC
Update Date2016-11-09 01:18:24 UTC
Accession NumberCHEM027192
Identification
Common NameIsofucosterol 3-O-[6-O-(9,12-Octadecadienoyl)-b-D-glucopyranoside]
ClassSmall Molecule
DescriptionColour additive used in gelatins, puddings, custards, beverages, sauces, toppings, fruits, dairy products, bakery products, jams, jellies, condiments, meat and poultry Allura Red AC is a red azo dye that goes by several names including: Allura Red, Food Red 17, C.I. 16035, FD&C Red 40, 2-naphthalenesulfonic acid, 6-hydroxy-5-((2-methoxy-5-methyl-4-sulfophenyl)azo)-, disodium salt, and disodium 6-hydroxy-5-((2-methoxy-5-methyl-4-sulfophenyl)azo)-2-naphthalene-sulfonate. It is used as a food dye and has the E number E129. Allura Red AC was originally introduced in the United States as a replacement for the use of amaranth as a food coloring.; Allura Red AC is one of many High Production Volume Chemicals. Some manufacturers of Allura Red AC include: Asim Products, Sanchi Chemicals Pvt. Ltd., and Warner-Jenkinson Europe Ltd.; Upon its introduction into the market, there were fears that Allura Red AC was carcinogenic; however, studies have since shown that this is not the case. The initial reports of its consumption causing tumors have since been shown to have been caused by the presence of para-cresidine. Although para-cresidine is an important reactant in the manufacture of Allura Red AC and is a known carcinogen, further studies conducted since have found no trace of para-cresidine to be present in food-grade Allura Red AC..
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-Hydroxy-5-[(2-methoxy-5-methyl-4-sulfophenyl)azo]-2-naphthalenesulfonic acid, 9ciHMDB
Allura redHMDB
Allura red ac dyeHMDB
C.I. 16035HMDB
C.I. FOOD red 17HMDB
Curry redHMDB
e129HMDB
FD & C red no. 40HMDB
FD And C red no. 40HMDB
FD&C red no. 40HMDB
FOOD Red 17HMDB
FOOD Red no. 40HMDB
Red no. 40HMDB
[6-({2,15-dimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (9E,12E)-octadeca-9,12-dienoic acidGenerator
Chemical FormulaC53H88O7
Average Molecular Mass837.262 g/mol
Monoisotopic Mass836.653 g/mol
CAS Registry Number209903-47-9
IUPAC Name[6-({2,15-dimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (9E,12E)-octadeca-9,12-dienoate
Traditional Name[3,4,5-trihydroxy-6-({14-[(5E)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)oxan-2-yl]methyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CC\C(=C/C)C(C)C)C(O)C(O)C1O
InChI IdentifierInChI=1S/C53H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h9,13-14,16-17,27,37-38,41-46,48-51,55-57H,8,10-12,15,18-26,28-36H2,1-7H3/b14-13+,17-16+,39-9+
InChI KeyUOFFWDCBMQQKOS-FFDOWZJQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent2-naphthalene sulfonates
Alternative Parents
Substituents
  • 2-naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonate
  • 2-naphthol
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Methoxyaniline
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Monocyclic benzene moiety
  • Organic sulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Azo compound
  • Ether
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00013 g/LALOGPS
logP9.5ALOGPS
logP12.75ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity248.06 m³·mol⁻¹ChemAxon
Polarizability102.71 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-1068920170-a63d247db2858dc0bb2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-4278900100-a76b20054054331dbaecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ej-4579200100-61fb69f054ef68f032b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-0092410040-9ae8d47427d07b9ef41dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-0092600000-11a9c8f8eb3786265775Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-4087900000-43cad8db258939255de8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0111200190-f5982a5a0fc2bd228f8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08gs-9136020020-ddd55e54ad29df75fc7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7l-9110000100-a681bd9286870d464ba3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000310090-73be7b502a1f250cc90cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01p9-1021640190-aa9f77d8f98cfc4e94b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fs-4164900000-834fdbb54c8e25f3a8d0Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032884
FooDB IDFDB010866
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAllura Red AC
Chemspider ID26351025
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.