Showing Compound Diferuloylputrescine (FDB011510)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:41 UTC

Update date

2019-11-26 03:05:02 UTC

Primary ID

FDB011510

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Diferuloylputrescine

Description

Diferuloylputrescine belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Diferuloylputrescine has been detected, but not quantified in, a few different foods, such as fruits, garden tomatoes (Solanum lycopersicum), and pulses. This could make diferuloylputrescine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Diferuloylputrescine.

CAS Number

42369-86-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2E)-N-(4-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidate	Generator
Diferuloylputrescine	MeSH
N,N'-bis(4-hydroxy-3-methoxycinnamoyl)-1,4-butanediamine	HMDB
N,N'-Bis(4-hydroxy-3-methoxycinnamoyl)-1,4-butanediamine	db_source
Terrestribisamide	HMDB
trans-N,N'-diferuloylputrescine	HMDB
Trans-n,n'-diferuloylputrescine	biospider

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0047 g/L	ALOGPS
logP	2.67	ALOGPS
logP	2.59	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	1.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	123.99 m³·mol⁻¹	ChemAxon
Polarizability	48.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C24H28N2O6

IUPAC name

(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-{4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamide

InChI Identifier

InChI=1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)/b11-7+,12-8+

InChI Key

CHEMZHJQHCVLFI-MKICQXMISA-N

Isomeric SMILES

COC1=CC(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O

Average Molecular Weight

440.4889

Monoisotopic Molecular Weight

440.194736638

Classification

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant:

Fabaceae

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 65.44%; H 6.41%; N 6.36%; O 21.79%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Diferuloylputrescine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-054k-1890000000-d437e9a00a5a2cb148b2	Spectrum
Predicted GC-MS	Diferuloylputrescine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0100-2092050000-f7807b409fcaa28a3596	Spectrum
Predicted GC-MS	Diferuloylputrescine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Diferuloylputrescine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-2290500000-8e676c8483a9c34c07a0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-9460000000-4fd7d67f1f32a7aa7e0a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-007a-9600000000-9d89d4c4b06259a7d638	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0210900000-546c6f9b9cf2fae55cf7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-009l-0951800000-03e5629dd155a70f8529	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-3910000000-1f039896d35991177ed6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-488d69889544a63fe3a2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0942300000-7fc29dfed65c2d658d0d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01s9-0922000000-9033a171fe67972456ca	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000900000-67aee60ad648979ddce4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-0931700000-609e4f01abde11315276	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002k-1904000000-c320845c05fd61105900	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4479465

ChEMBL ID

CHEMBL1088758

KEGG Compound ID

Not Available

Pubchem Compound ID

5321825

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33468

CRC / DFC (Dictionary of Food Compounds) ID

GPX10-A:GPX13-D

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Diferuloylputrescine (FDB011510)

Structure for FDB011510 (Diferuloylputrescine)