Showing Compound D-Ornithine (FDB023157)

Record Information

Version

1.0

Creation date

2011-09-21 00:25:30 UTC

Update date

2019-11-26 03:21:07 UTC

Primary ID

FDB023157

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

D-Ornithine

Description

D-Ornithine belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom. D-Ornithine is a very strong basic compound (based on its pKa). D-Ornithine has been detected, but not quantified in, several different foods, such as cow milks, cow milks, cow milks, and cow milks. This could make D-ornithine a potential biomarker for the consumption of these foods.

CAS Number

348-66-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(R)-Ornithine	ChEBI
(2R)-2,5-Diaminopentanoate	HMDB
(2R)-2,5-Diaminopentanoic acid	HMDB
Ornithine	HMDB
(2R)-2,5-diaminopentanoate	hmdb
(2R)-2,5-diaminopentanoic acid	hmdb
(R)-ornithine	hmdb

Predicted Properties

Property	Value	Source
Water Solubility	172 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-3.7	ChemAxon
logS	0.11	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	10.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.21 m³·mol⁻¹	ChemAxon
Polarizability	13.74 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

C5H12N2O2

IUPAC name

(2R)-2,5-diaminopentanoic acid

InChI Identifier

InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1

InChI Key

AHLPHDHHMVZTML-SCSAIBSYSA-N

Isomeric SMILES

NCCC[C@@H](N)C(O)=O

Average Molecular Weight

132.161

Monoisotopic Molecular Weight

132.089877638

Classification

Description

Belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-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

D-alpha-amino acids

Alternative Parents

Substituents

D-alpha-amino acid
Fatty acid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

D-alpha-amino acid (CHEBI:16176 )
ornithine (CHEBI:16176 )

Ontology

Physiological effect

Health effect:

Health condition:

Short bowel syndrome

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Cell and elements:

Cell:

Fibroblast

Tissue and substructures:

Organ and components:

Subcellular:

Peroxisome

Biofluid and excreta:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	D-Ornithine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001u-9000000000-deb45bcb4280a1e67a8f	Spectrum
Predicted GC-MS	D-Ornithine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0089-9300000000-bbfdea03043e52ad8a15	Spectrum
Predicted GC-MS	D-Ornithine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ornithine, 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 , positive	splash10-00lr-3900000000-1b22374231fec22d1e20	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9300000000-0ce9f8eaa9b98ad18d91	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9000000000-45d863665ba8a53004f0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9000000000-b4769e364cb748464ebe	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9000000000-aaadcea853770440853c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-1aeb351c8832822b88f7	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-64dc476dd1cd337386ef	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-ef7c20aed1e9a71b1432	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9300000000-e36de55c16d7a2ed148f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00xr-9700000000-a43025711954faa9935f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-1176f91c41c4400d1b5e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-f2bc6d43ca19a87e53ab	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00xr-8900000000-03b469eaf5eacea319d6	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-09147e6ddaef03f93f15	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0900000000-0e3df57340c74126c5e7	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-9000000000-d9ab801d36fbc1ca813f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-001i-3900000000-ae191a26241edfb2a693	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9400000000-9e4d5ca58ccec4283d21	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-8d64fc8fd06f41ed0f68	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-015i-7900000000-01f75740979c473383a0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9100000000-8f2f412b16c89d59e236	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9000000000-a216a8d4439f992b205b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-59329678720e6407d762	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01qi-4900000000-8f53e4b8a940aa83cd3f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-5cfb47a9082ed47a2fa1	2017-09-01	View Spectrum