Showing Compound N-acetyl-L-ornithine (FDB031020)

Record Information

Version

1.0

Creation date

2015-05-07 20:49:17 UTC

Update date

2019-11-26 03:22:04 UTC

Primary ID

FDB031020

Secondary Accession Numbers

FDB023152

Chemical Information

FooDB Name

N-acetyl-L-ornithine

Description

N-acetylornithine, also known as n(delta)-acetylornithine, (dl)-isomer, is a member of the class of compounds known as N-acyl-l-alpha-amino acids. N-acyl-l-alpha-amino acids are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. N-acetylornithine is soluble (in water) and a weakly acidic compound (based on its pKa). N-acetylornithine can be found in a number of food items such as common hazelnut, common verbena, welsh onion, and chicory roots, which makes N-acetylornithine a potential biomarker for the consumption of these food products. N-acetylornithine can be found primarily in blood, saliva, and urine, as well as in human prostate tissue. N-acetylornithine exists in all eukaryotes, ranging from yeast to humans.

CAS Number

6205-08-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
(2S)-2-acetamido-5-Aminopentanoate	HMDB
(2S)-2-acetamido-5-Aminopentanoic acid	HMDB
(2S)-5-Amino-2-acetamidopentanoic acid	HMDB
Acetyl-ornithine	HMDB
AOR	HMDB
N(2)-Acetyl-L-ornithine	HMDB
N(alpha)-Acetyl-L-ornithine	HMDB
N(alpha)-Acetylornithine	HMDB
N(α)-Acetyl-L-ornithine	HMDB
N(α)-Acetylornithine	HMDB

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	37.8 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-3.6	ChemAxon
logS	-0.66	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	9.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	42.65 m³·mol⁻¹	ChemAxon
Polarizability	17.94 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

C7H14N2O3

IUPAC name

(2S)-5-amino-2-acetamidopentanoic acid

InChI Identifier

InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

InChI Key

JRLGPAXAGHMNOL-LURJTMIESA-N

Isomeric SMILES

CC(=O)N[C@@H](CCCN)C(O)=O

Average Molecular Weight

174.1977

Monoisotopic Molecular Weight

174.100442324

Classification

Description

Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-L-alpha-amino acids

Alternative Parents

Substituents

N-acyl-l-alpha-amino acid
Fatty acid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N2-acyl-L-ornithine (CHEBI:16543 )
acetylornithine (CHEBI:16543 )

Ontology

Physiological effect

Health effect:

Observation:

Supragingival Plaque

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Biological location:

Biofluid and excreta:

Organ and components:

Prostate

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

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-Acetylornithine, 4 TMS, GC-MS Spectrum	splash10-0fk9-1930000000-28d5f476677a51e2f8ec	Spectrum
GC-MS	N-Acetylornithine, 3 TMS, GC-MS Spectrum	splash10-00di-2900000000-092b404eaa0526439b15	Spectrum
GC-MS	N-Acetylornithine, non-derivatized, GC-MS Spectrum	splash10-0fk9-0930000000-6914c12040164b5148b0	Spectrum
GC-MS	N-Acetylornithine, non-derivatized, GC-MS Spectrum	splash10-00di-0910000000-25d42f7fce94b1cb4b5c	Spectrum
GC-MS	N-Acetylornithine, non-derivatized, GC-MS Spectrum	splash10-0fk9-1920000000-e1b66d25c11eafd0e0a9	Spectrum
GC-MS	N-Acetylornithine, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-0f0883367079e716da18	Spectrum
GC-MS	N-Acetylornithine, non-derivatized, GC-MS Spectrum	splash10-0fk9-1930000000-28d5f476677a51e2f8ec	Spectrum
GC-MS	N-Acetylornithine, non-derivatized, GC-MS Spectrum	splash10-00di-2900000000-092b404eaa0526439b15	Spectrum
Predicted GC-MS	N-Acetylornithine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001l-9100000000-429f70cb44411bb90989	Spectrum
Predicted GC-MS	N-Acetylornithine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fkc-9410000000-cee666cdbec55f97a0a0	Spectrum
Predicted GC-MS	N-Acetylornithine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Acetylornithine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-0900000000-52f0d0fb8a9a849e95d6	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-0900000000-d83ff24b1fd0244f8e2e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-2900000000-e708e107e9183bfe0f76	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-053r-9400000000-afb6a5b65f59f01dc761	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4l-9000000000-4763dc8edae338a7f336	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-001i-0900000000-d157410f17955c8e0256	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-0900000000-52b9626c047fdc01fe7b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014i-1900000000-c92081162e58f54cd2ec	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9200000000-476b94e0eacd5c51da0d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9000000000-e57c224e36a05f66f1b9	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9000000000-44d1c5e14f69e175989a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-03fr-0900000000-5fe61be67a41d8d0facc	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01b9-4900000000-624c1afbfd5d3b3b76cb	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01b9-4900000000-624c1afbfd5d3b3b76cb	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-310a7f3b3d4c1bf3af0b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-d0f88533afec85ff5c62	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-05r0-0900000000-f280065b578a1aa65149	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-8900000000-cf2ff97fd954fbc2ad67	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-9000000000-ff059f4dd36bc1002fbf	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-1900000000-28d5e48c6fc3a56a4937	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06tr-4900000000-8aa79d29a3d89249bf78	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01vx-9200000000-2f866830ef23136853fc	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-9b37a30ee623b4f18e80	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0c30-4900000000-019d18f26e04ab2b397a	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-b133fb2ce9e1a5eef782	2015-09-15	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

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

Show entries

Search:

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-acetyl-L-ornithine (FDB031020)

Structure for FDB031020 (N-acetyl-L-ornithine)