ContaminantDB: N5-formyl-N5-hydroxy-L-ornithine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 01:58:55 UTC

Update Date

2016-11-09 01:22:39 UTC

Accession Number

CHEM042330

Identification

Common Name

N5-formyl-N5-hydroxy-L-ornithine

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-Amino-5-(N-hydroxyformamido)pentanoate	Generator

Chemical Formula

C₆H₁₂N₂O₄

Average Molecular Mass

176.171 g/mol

Monoisotopic Mass

176.080 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2S)-2-amino-5-(N-hydroxyformamido)pentanoic acid

Traditional Name

(2S)-2-amino-5-(N-hydroxyformamido)pentanoic acid

SMILES

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

InChI Identifier

InChI=1S/C6H12N2O4/c7-5(6(10)11)2-1-3-8(12)4-9/h4-5,12H,1-3,7H2,(H,10,11)/t5-/m0/s1

InChI Key

KORLZEIJSHHTDW-YFKPBYRVSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as l-alpha-amino acids. These are 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

L-alpha-amino acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	21 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.7	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	2.05	ChemAxon
pKa (Strongest Basic)	9.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.86 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	39.93 m³·mol⁻¹	ChemAxon
Polarizability	16.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f7k-0900000000-1c0d0251fdf859787016	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fl0-4900000000-257929cbb8700f77786b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-8900000000-b4c6903727c6f41b9a1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-d0f9913b0ab69604474c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056v-3900000000-9db95eb38d4605890bd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fi3-7900000000-5b843440fd307b748a97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00xr-6900000000-b106e737309cd504812f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9500000000-a2303b72055247239686	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-7f4086a0504a7d9b9e9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-4f71b21f5aec2eb5e39d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9300000000-0fb071797918acd47869	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-83d1a9c0d5907e98a128	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0304431

FooDB ID

FDB031047

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

FHO

Wikipedia Link

Not Available

Chemspider ID

25057473

ChEBI ID

Not Available

PubChem Compound ID

45479225

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N5-formyl-N5-hydroxy-L-ornithine (CHEM042330)

Structure for CHEM042330: N5-formyl-N5-hydroxy-L-ornithine