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Showing Compound 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone (FDB017953)

Record Information
Version1.0
Creation date2010-04-08 22:13:25 UTC
Update date2018-05-29 01:34:11 UTC
Primary IDFDB017953
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone
Description3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone 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. Based on a literature review a small amount of articles have been published on 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone.
CAS Number136536-84-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC35H52N2O6
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
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
Isomeric SMILESCCCCC\C=C\C=C\CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O
Average Molecular Weight596.7972
Monoisotopic Molecular Weight596.382537406
Classification
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
Ontology
Disposition

Route of exposure:

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Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014r-3292110000-fafdf52fc7763e292e41Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0hit-0031090000-d8a3cf98a678e60bf0002016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0092030000-3767db8f4ff1f058b6c52016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07vi-5290320000-e71de566873c581de89f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01r2-0082090000-7ebd8c12b2e32e6a12222016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-2092030000-805cba0e186b91002e7f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvl-7090000000-c15adf691d22c206653f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0039060000-157e616355efa26f13852021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1197010000-fcada93ef0af6f6ec6122021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2596000000-30e4f56dae0b7d5a29482021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1032090000-52abfbf33f461c831b9c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05vk-3092010000-53420fc048ce8421b20d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02hc-4090000000-cbc1909dfc8a25dac01b2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38566
CRC / DFC (Dictionary of Food Compounds) IDGQS68-F:LCN11-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference