Showing Compound N1-Acetylspermine (FDB022474)

Record Information

Version

1.0

Creation date

2011-09-21 00:14:36 UTC

Update date

2019-11-26 03:21:03 UTC

Primary ID

FDB022474

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N1-Acetylspermine

Description

N1-Acetylspermine, also known as monoacetylspermine, belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. N1-Acetylspermine is a very strong basic compound (based on its pKa). N1-Acetylspermine exists in all living species, ranging from bacteria to humans. N1-Acetylspermine has been detected, but not quantified in, several different foods, such as cumins, canada blueberries, chicory leaves, pot marjorams, and carrots. This could make N1-acetylspermine a potential biomarker for the consumption of these foods.

CAS Number

25593-72-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Monoacetylspermine	HMDB
N'-acetylspermine	HMDB
N'-Acetylspermine	hmdb
N'-monoacetylspermine	HMDB
N'-Monoacetylspermine	hmdb
N(1)-Acetylspermine	HMDB
N-(3-((4-((3-Aminopropyl)amino)butyl)amino)propyl)-acetamide	HMDB
N-(3-((4-((3-aminopropyl)amino)butyl)amino)propyl)-Acetamide	hmdb
N-Acetylspermine	HMDB
N1-Acetylspermine	ChEBI

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.37 g/L	ALOGPS
logP	-0.42	ALOGPS
logP	-1.6	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	16.3	ChemAxon
pKa (Strongest Basic)	10.79	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	79.18 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	72 m³·mol⁻¹	ChemAxon
Polarizability	30.68 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

C12H28N4O

IUPAC name

N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide

InChI Identifier

InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)

InChI Key

GUNURVWAJRRUAV-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)NCCCNCCCCNCCCN

Average Molecular Weight

244.3769

Monoisotopic Molecular Weight

244.226311538

Classification

Description

Belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Acetamides

Alternative Parents

Substituents

Acetamide
Amino acid or derivatives
Secondary carboxylic acid amide
Secondary aliphatic amine
Secondary amine
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acetamides (CHEBI:17312 )
acetylspermine (CHEBI:17312 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Animal

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
Predicted GC-MS	N1-Acetylspermine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-053u-9500000000-5c7387f6650bc2bf5ef8	Spectrum
Predicted GC-MS	N1-Acetylspermine, 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)	splash10-0097-0960000000-75020060f674e61ca7f5	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-01ot-9500000000-f7fc690c89dd182bd5ee	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-001i-9100000000-1d31e6d5c8f815f68e8c	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-0002-0090000000-09b81054799f3b804bf7	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-00ba-0920000000-661cc70e5955c3a4423e	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0ik9-1900000000-99bd1a086e687629194d	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0il0-5900000000-181066e0b9be9cd09644	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-001i-9300000000-0ab0b3f7fb3eb674343e	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-00b9-0910000000-0ded9399ebe4b3d25073	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-0udi-0900000000-54a2cb1d413b63cacb96	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-03di-0900000000-2b9ff6380c30a974293f	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-0udi-1900000000-92a251b4b894d28948c1	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-03di-0900000000-4a8af7c0a23d4640e59a	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0wc1-1910000000-df55bc991e81a351aaaa	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-0090000000-c97bc5d03865a29035da	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00ba-0920000000-661cc70e5955c3a4423e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0ik9-1900000000-99bd1a086e687629194d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0il0-5900000000-340f89e5c24ffe902e34	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-9300000000-0ab0b3f7fb3eb674343e	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ufs-1590000000-3b92c9c12eeed9205679	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zi0-6940000000-dd6796510dad07a3448e	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-9600000000-8cb20f3897cf13f35fdf	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1190000000-fdfc5d534abbe87c4ab3	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udl-5390000000-a40765d256460b16ca9d	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-2077f0d214e318d0356a	2016-09-12	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

17312

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB01186

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

SP5

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

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Name	Gene Name	UniProt ID
Diamine acetyltransferase 1	SAT1	P21673
Diamine acetyltransferase 2	SAT2	Q96F10
Glycine amidinotransferase, mitochondrial	GATM	P50440
Histidine decarboxylase	HDC	P19113
Ornithine decarboxylase	ODC1	P11926
Ornithine decarboxylase antizyme 1	OAZ1	P54368
S-methyl-5'-thioadenosine phosphorylase	MTAP	Q13126
Spermine synthase	SMS	P52788