1,28-Octacosanediol diferulate (CHEM031470)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:40:34 UTC
Update Date2016-11-09 01:19:16 UTC
Accession NumberCHEM031470
Identification
Common Name1,28-Octacosanediol diferulate
ClassSmall Molecule
Description1,28-Octacosanediol diferulate is found in cereals and cereal products. 1,28-Octacosanediol diferulate is found in oats (Avena sativa).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,28-Octacosanediol diferulic acidGenerator
28-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acidHMDB
Chemical FormulaC48H74O8
Average Molecular Mass779.096 g/mol
Monoisotopic Mass778.538 g/mol
CAS Registry NumberNot Available
IUPAC Name28-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Traditional Name28-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(OC)C=C2)C=C1
InChI IdentifierInChI=1S/C48H74O8/c1-53-45-33-29-41(39-43(45)49)31-35-47(51)55-37-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-38-56-48(52)36-32-42-30-34-46(54-2)44(50)40-42/h29-36,39-40,49-50H,3-28,37-38H2,1-2H3/b35-31+,36-32+
InChI KeyBNCYSRWQCKLMQU-QUTRQNJUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids and derivatives
Alternative Parents
Substituents
  • Coumaric acid or derivatives
  • Fatty alcohol ester
  • Cinnamic acid ester
  • Methoxyphenol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Methoxybenzene
  • Alkyl aryl ether
  • Fatty acid ester
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Monocyclic benzene moiety
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Ether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility1.8e-05 g/LALOGPS
logP10.04ALOGPS
logP15.18ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)9.52ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area111.52 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity230.51 m³·mol⁻¹ChemAxon
Polarizability99.63 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-1964020000-99d64a3e9fd089e5dcecSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0400021900-1649e9f04a9c5b7672a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0914242200-c956faf72cc1d538b551Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adj-0658970000-c5c5de616c5c12246593Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900011800-dda11a0ce022d2b293b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-0900000100-4892e8f92dba416b909bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-0900000000-bdf7b6c48d281b6807f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0700010900-2aac359625e0fa36e82eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fc0-0910174600-58200ba3776fe8dcb921Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01tj-0902621000-b2cf987696853e271ad9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-0900001800-960ddf11406fc338c88eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-0900001100-db2d409e7d4bd323f4b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-0900000000-3186314bba8af047ccf6Spectrum
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 IDHMDB0038065
FooDB IDFDB017277
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777228
ChEBI ID176317
PubChem Compound ID131752291
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.