Showing Compound N-Acetylputrescine (FDB022827)

Record Information

Version

1.0

Creation date

2011-09-21 00:20:14 UTC

Update date

2019-11-26 03:21:06 UTC

Primary ID

FDB022827

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-Acetylputrescine

Description

N-Acetylputrescine is a polyamine commonly occurring excreted in normal human urine (PMID 7775374). N-Acetylputrescine is the most abundant of all polyamines both in normal individuals and in patients with leukemia (PMID 9464484). N-Acetylputrescine is the N-acetylated form of the naturally occurring polyamine called putrescine. The N-acetylation is mediated by the enzyme diamine N-acetyltransferase. Putrescine is related to cadaverine (another polyamine). Both are produced by the breakdown of amino acids in living and dead organisms and both are toxic in large doses. Putrescine and cadaverine are largely responsible for the foul odor of putrefying flesh, but also contribute to the odor of such processes as bad breath and bacterial vaginosis. Putrescine is also found in semen. Putrescine attacks s-adenosyl methionine and converts it to spermidine. Spermidine in turn attacks another s-adenosyl methionine and converts it to spermine. Putrescine is synthesized in small quantities by healthy living cells by the action of ornithine decarboxylase. [HMDB]

CAS Number

18233-70-0

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	141 g/L	ALOGPS
logP	-0.84	ALOGPS
logP	-1	ChemAxon
logS	0.04	ALOGPS
pKa (Strongest Acidic)	16.48	ChemAxon
pKa (Strongest Basic)	9.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	36.82 m³·mol⁻¹	ChemAxon
Polarizability	15.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H14N2O

IUPAC name

N-(4-aminobutyl)acetamide

InChI Identifier

InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)

InChI Key

KLZGKIDSEJWEDW-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)NCCCCN

Average Molecular Weight

130.1882

Monoisotopic Molecular Weight

130.11061308

Classification

Description

Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-substituted putrescine (CHEBI:17768 )
N-monoacetylalkane-alpha,omega-diamine (CHEBI:17768 )
an aliphatic <i>N</i>-acetyl-diamine (CPD-569 )

Ontology

Disposition

Source:

Endogenous

Biological:

Microbe:

Corynebacterium:

Corynebacterium glutamicum

Biological location:

Subcellular:

Cytoplasm

Biofluid and excreta:

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	Not Available
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
GC-MS	N-Acetylputrescine, 2 TMS, GC-MS Spectrum	splash10-00di-2900000000-5ce6ea5fec8a535152b1	Spectrum
GC-MS	N-Acetylputrescine, 2 TMS, GC-MS Spectrum	splash10-00di-9700000000-99b6d1613ba71642630c	Spectrum
GC-MS	N-Acetylputrescine, 2 TMS, GC-MS Spectrum	splash10-00di-9700000000-f5b3a7431b349387eaf4	Spectrum
GC-MS	N-Acetylputrescine, 3 TMS, GC-MS Spectrum	splash10-0fl9-3900000000-4e71aaf5516b6c95b4c8	Spectrum
GC-MS	N-Acetylputrescine, 2 TMS, GC-MS Spectrum	splash10-00dr-5900000000-7f05a246fd26bf66b402	Spectrum
GC-MS	N-Acetylputrescine, non-derivatized, GC-MS Spectrum	splash10-00di-2900000000-5ce6ea5fec8a535152b1	Spectrum
GC-MS	N-Acetylputrescine, non-derivatized, GC-MS Spectrum	splash10-00di-9700000000-99b6d1613ba71642630c	Spectrum
GC-MS	N-Acetylputrescine, non-derivatized, GC-MS Spectrum	splash10-00di-9700000000-f5b3a7431b349387eaf4	Spectrum
GC-MS	N-Acetylputrescine, non-derivatized, GC-MS Spectrum	splash10-0fl9-3900000000-4e71aaf5516b6c95b4c8	Spectrum
GC-MS	N-Acetylputrescine, non-derivatized, GC-MS Spectrum	splash10-00dr-5900000000-7f05a246fd26bf66b402	Spectrum
GC-MS	N-Acetylputrescine, non-derivatized, GC-MS Spectrum	splash10-0fl9-3900000000-4e71aaf5516b6c95b4c8	Spectrum
GC-MS	N-Acetylputrescine, non-derivatized, GC-MS Spectrum	splash10-00dr-5900000000-7f05a246fd26bf66b402	Spectrum
Predicted GC-MS	N-Acetylputrescine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-8aea84b2256cb4c80b28	Spectrum
Predicted GC-MS	N-Acetylputrescine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Acetylputrescine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03k9-3900000000-059ca8ad6ad85938c0f9	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00di-9000000000-9dc7efc6c0f52e2a1622	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-00di-9100000000-cf5d10d7ed6eaebc6417	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-001i-0900000000-409c4453575d652233d4	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-0229-9700000000-128ded2b5a97118c2d5d	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-00di-9000000000-170cecf2246d1432d9b1	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-00di-9000000000-4921ba95eaa0b725f1e9	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-00dl-9000000000-6822cd785ae4293a429c	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-03k9-4900000000-bee7a2928577d361331e	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0900000000-409c4453575d652233d4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0229-9700000000-128ded2b5a97118c2d5d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9000000000-170cecf2246d1432d9b1	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9000000000-4921ba95eaa0b725f1e9	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00dl-9000000000-6822cd785ae4293a429c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-03k9-4900000000-bee7a2928577d361331e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-014i-3900000000-4c6930587dbe03729b9c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-01q9-0900000000-9782f79bcff20398ee5e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00dl-9000000000-005452a2f31ffdc3b2f5	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-2615125feb868f3112f3	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q0-9600000000-b7657fac110a60062e9b	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-9000000000-9489cb75eca41b783e8e	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-4d6f44ed73fd53b37795	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-5900000000-f9c8118634ba3d7bb53c	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9200000000-7baa5995e911a5894fd3	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-2afae62bc17432205556	2016-09-12	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

17768

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB60268

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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 N-Acetylputrescine (FDB022827)

Structure for FDB022827 (N-Acetylputrescine)