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Showing Compound N1,N10-Dicoumaroylspermidine (FDB011511)

Record Information
Version1.0
Creation date2010-04-08 22:09:41 UTC
Update date2019-11-26 03:05:02 UTC
Primary IDFDB011511
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN1,N10-Dicoumaroylspermidine
DescriptionN1,N10-Dicoumaroylspermidine 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. N1,N10-Dicoumaroylspermidine has been detected, but not quantified in, a few different foods, such as fats and oils, pomes, and pulses. This could make N1,N10-dicoumaroylspermidine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N1,N10-Dicoumaroylspermidine.
CAS Number65715-79-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.002 g/LALOGPS
logP2.57ALOGPS
logP1.36ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)9.08ChemAxon
pKa (Strongest Basic)10.31ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.69 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity128.65 m³·mol⁻¹ChemAxon
Polarizability51.37 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC25H31N3O4
IUPAC name(2E)-3-(4-hydroxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide
InChI IdentifierInChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+
InChI KeyQYBCBMVQSCJMSA-VOMDNODZSA-N
Isomeric SMILESOC1=CC=C(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1
Average Molecular Weight437.5313
Monoisotopic Molecular Weight437.231456495
Classification
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
  • Cinnamic acid amide
  • Coumaric acid or derivatives
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary aliphatic amine
  • Carboxylic acid derivative
  • Secondary amine
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN1,N10-Dicoumaroylspermidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0032-1590000000-201c37513f77e226f896Spectrum
Predicted GC-MSN1,N10-Dicoumaroylspermidine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-1095020000-a512a129bbe75c9d193eSpectrum
Predicted GC-MSN1,N10-Dicoumaroylspermidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSN1,N10-Dicoumaroylspermidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0390200000-9f0bf80dda451e34f6192016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1950000000-e0b44962fc992abfca572016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-1910000000-649b9554923c9c10876a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0220900000-ebeb687c5bf4bbc1c9282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03y3-0972600000-52effd9af6e056b072f22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-4910000000-427c194ceaa38117031f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-fb2841c69e6bd2782c2e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-1924700000-74db950d88d621194fb12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1910000000-d4616873c9c01d97bf582021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-0b5ca308fb9aabd6c68b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-0372900000-02001d0d449dcc5a81552021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1900000000-e05bc3d237bf828d65312021-09-24View Spectrum
NMRNot Available
ChemSpider ID27471687
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID15270795
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33469
CRC / DFC (Dictionary of Food Compounds) IDHCS12-B:GPX37-N
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 IDSGPX37-N:GPX37-N
Associated Foods
FoodContent Range AverageReference
Processing...
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