Milk Composition Database: Showing metabocard for Hydroxylamine (BMDB0003338)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:03:48 UTC

Update Date

2020-05-11 20:53:48 UTC

MCDB ID

BMDB0003338

Secondary Accession Numbers

BMDB03338

Metabolite Identification

Common Name

Hydroxylamine

Description

Hydroxylamine, also known as [NH2OH] or H2NHO, belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'. Hydroxylamine exists as a solid, possibly soluble (in water), and a strong basic compound (based on its pKa) molecule. Hydroxylamine exists in all living organisms, ranging from bacteria to humans.

Structure

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

Synonyms

Value	Source
[NH2OH]	ChEBI
H2NHO	ChEBI
HYDROXYAMINE	ChEBI
Hydroxylamin	ChEBI
Oxyammonia	ChEBI
NH2OH	Kegg
Hydroxylamine hydrochloride	MeSH
Hydroxylammonium chloride	MeSH
(1) Hydroxylamine	HMDB
Dihydridohydroxidonitrogen	HMDB
Hydroxyamine hydrochloride	HMDB
Hydroxylamine chloride	HMDB
Hydroxylamine-1-hydrochloride	HMDB
Nitroxide	HMDB
Oxammonium	HMDB
Oxammonium hydrochloride	HMDB
Chloride, hydroxylammonium	MeSH, HMDB
Hydrochloride, hydroxylamine	MeSH, HMDB

Chemical Formula

H₃NO

Average Molecular Weight

33.0299

Monoisotopic Molecular Weight

33.021463723

IUPAC Name

hydroxylamine

Traditional Name

hydroxylamine

CAS Registry Number

7803-49-8

SMILES

InChI Identifier

InChI=1S/H3NO/c1-2/h2H,1H2

InChI Key

AVXURJPOCDRRFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Homogeneous other non-metal compounds

Sub Class

Not Available

Direct Parent

Homogeneous other non-metal compounds

Alternative Parents

Not Available

Substituents

Homogeneous other non metal

Molecular Framework

Not Available

External Descriptors

hydroxylamines (CHEBI:15429 )
a small molecule (HYDROXYLAMINE )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	33 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.74	ChemAxon
pKa (Strongest Acidic)	17.65	ChemAxon
pKa (Strongest Basic)	3.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.25 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	7.85 m³·mol⁻¹	ChemAxon
Polarizability	2.78 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	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-00di-9800000000-40500c2ce42330f68e23	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-001j-1900000000-380d2510f339c8852cae	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9800000000-40500c2ce42330f68e23	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-001j-1900000000-380d2510f339c8852cae	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00m1-1900000000-7c1a1a9c2955e5f4d75e	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-6a1320306a7bbc43c258	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-001i-9000000000-17862dd274dc5ae95e9b	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-001i-9000000000-c7d671f97d82bbe3e458	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-001i-9000000000-36b50bedfc3b86b95fdf	2012-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-190eddac91b76eed9065	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-190eddac91b76eed9065	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-190eddac91b76eed9065	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-20928e005423160892f3	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-20928e005423160892f3	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-20928e005423160892f3	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-190eddac91b76eed9065	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-190eddac91b76eed9065	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-190eddac91b76eed9065	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-6c136ec6f9ff4bb55445	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-6c136ec6f9ff4bb55445	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-6c136ec6f9ff4bb55445	2021-09-23	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected but not Quantified	Not Applicable		PMID: 23438684	details
Detected but not Quantified	Not Applicable		PMID: 25599412	details

External Links

HMDB ID

HMDB0003338

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Hydroxylamine

METLIN ID

6894

PubChem Compound

787

PDB ID

Not Available

ChEBI ID

15429

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. [PubMed:23438684 ]
Sun HZ, Wang DM, Wang B, Wang JK, Liu HY, Guan le L, Liu JX: Metabolomics of four biofluids from dairy cows: potential biomarkers for milk production and quality. J Proteome Res. 2015 Feb 6;14(2):1287-98. doi: 10.1021/pr501305g. Epub 2015 Jan 28. [PubMed:25599412 ]

Showing metabocard for Hydroxylamine (BMDB0003338)

Structure for BMDB0003338 (Hydroxylamine)