3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone (CHEM031922)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:01:00 UTC
Update Date2016-11-09 01:19:22 UTC
Accession NumberCHEM031922
Identification
Common Name3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone
ClassSmall Molecule
Description3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone is produced by Fusarium equiseti.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[4-(5-Amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-[(10E,12E)-octadeca-10,12-dienoyloxy]-4-oxobutan-2-yl]ethanimidateHMDB
Chemical FormulaC35H52N2O6
Average Molecular Mass596.797 g/mol
Monoisotopic Mass596.383 g/mol
CAS Registry Number136536-84-0
IUPAC Name4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl (10E,12E)-octadeca-10,12-dienoate
Traditional Name4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl (10E,12E)-octadeca-10,12-dienoate
SMILESCCCCC\C=C\C=C\CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O
InChI IdentifierInChI=1S/C35H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(41)42-25-27(37-26(2)38)23-29(39)28-21-22-31-33(34(28)36)30(40)24-35(3,4)43-31/h9-12,21-22,27H,5-8,13-20,23-25,36H2,1-4H3,(H,37,38)/b10-9+,12-11+
InChI KeyMCIFNOLGPRTLRK-HULFFUFUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • 2,2-dimethyl-1-benzopyran
  • Butyrophenone
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Aryl alkyl ketone
  • Aryl ketone
  • Alkyl aryl ether
  • Fatty acid ester
  • Benzenoid
  • Acetamide
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid ester
  • Ketone
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Amine
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.0001 g/LALOGPS
logP6.84ALOGPS
logP7.63ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)13.97ChemAxon
pKa (Strongest Basic)0.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area124.79 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity173.72 m³·mol⁻¹ChemAxon
Polarizability72.39 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, Positivesplash10-014r-3292110000-fafdf52fc7763e292e41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0hit-0031090000-d8a3cf98a678e60bf000Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0092030000-3767db8f4ff1f058b6c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07vi-5290320000-e71de566873c581de89fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01r2-0082090000-7ebd8c12b2e32e6a1222Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-2092030000-805cba0e186b91002e7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvl-7090000000-c15adf691d22c206653fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0039060000-157e616355efa26f1385Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1197010000-fcada93ef0af6f6ec612Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2596000000-30e4f56dae0b7d5a2948Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1032090000-52abfbf33f461c831b9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05vk-3092010000-53420fc048ce8421b20dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02hc-4090000000-cbc1909dfc8a25dac01bSpectrum
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 IDHMDB0038566
FooDB IDFDB017953
Phenol Explorer IDNot Available
KNApSAcK IDC00055094
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014604
ChEBI IDNot Available
PubChem Compound ID102145835
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM