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Showing Compound N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine (FDB019626)

Record Information
Version1.0
Creation date2010-04-08 22:14:28 UTC
Update date2019-11-26 03:17:43 UTC
Primary IDFDB019626
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN1,N5,N10,N14-Tetra-trans-p-coumaroylspermine
DescriptionN1,N5,N10,N14-Tetra-trans-p-coumaroylspermine 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,N5,N10,N14-Tetra-trans-p-coumaroylspermine has been detected, but not quantified in, herbs and spices. This could make N1,N5,N10,N14-tetra-trans-p-coumaroylspermine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00037 g/LALOGPS
logP5.16ALOGPS
logP5.63ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)8.82ChemAxon
pKa (Strongest Basic)2.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area179.74 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity230.17 m³·mol⁻¹ChemAxon
Polarizability88.65 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC46H50N4O8
IUPAC name(2E)-3-(4-hydroxyphenyl)-N-{3-[(2E)-3-(4-hydroxyphenyl)-N-{4-[(2E)-3-(4-hydroxyphenyl)-N-{3-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propyl}prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide
InChI IdentifierInChI=1S/C46H50N4O8/c51-39-17-5-35(6-18-39)13-25-43(55)47-29-3-33-49(45(57)27-15-37-9-21-41(53)22-10-37)31-1-2-32-50(46(58)28-16-38-11-23-42(54)24-12-38)34-4-30-48-44(56)26-14-36-7-19-40(52)20-8-36/h5-28,51-54H,1-4,29-34H2,(H,47,55)(H,48,56)/b25-13+,26-14+,27-15+,28-16+
InChI KeyKKJYIHSXTUGJLP-BRJCPHQQSA-N
Isomeric SMILESOC1=CC=C(\C=C\C(=O)NCCCN(CCCCN(CCCNC(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C=C1
Average Molecular Weight786.9112
Monoisotopic Molecular Weight786.362864596
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
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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,N5,N10,N14-Tetra-trans-p-coumaroylspermine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002b-0915221000-6b90a060b75aca6e93bbSpectrum
Predicted GC-MSN1,N5,N10,N14-Tetra-trans-p-coumaroylspermine, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSN1,N5,N10,N14-Tetra-trans-p-coumaroylspermine, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSN1,N5,N10,N14-Tetra-trans-p-coumaroylspermine, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - , negativesplash10-00kb-0902085500-14600ca1dd48165132552017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , negativesplash10-00kk-0803063900-b17cec1d2c1a64abaa9a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0f6y-0570209200-e1fde46de63ff7a4d0642017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-0110409400-4f8379ca08339beb56b62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0210904000-5282243f2b4ade2b5ada2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-3450902000-6c2f3285ba4e864f89c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0200001900-b6390069216c1ca339cc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0702129500-e4c85897c34f4f4638a12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03xu-4923405000-5c72592d6e4b7c481b8f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-0400112900-64926845ea8ccf5bc1122021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-2901226500-b58470d471c56b070ec12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016u-1921701100-c0d97e468afee570a58e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0201004900-2d636704f5c36b1e42982021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1910006100-560ff949b4198d0577412021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0911012000-6bfd1b4539d9083f331a2021-09-24View Spectrum
NMRNot Available
ChemSpider ID7986696
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9810941
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39963
CRC / DFC (Dictionary of Food Compounds) IDCTQ89-F:MCN78-D
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
No data available in table
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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