Bovine Metabolome Database: Showing metabocard for Hydroxyurea (BMDB0063663)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-02-10 19:45:20 UTC

Update Date

2020-05-11 22:39:33 UTC

BMDB ID

BMDB0063663

Secondary Accession Numbers

BMDB63663

Metabolite Identification

Common Name

Hydroxyurea

Description

Hydroxyurea, also known as hydroxycarbamide or hydrea, belongs to the class of organic compounds known as carboximidic acids and derivatives. Carboximidic acids and derivatives are compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2. Hydroxyurea is a drug which is used for management of melanoma, resistant chronic myelocytic leukemia, and recurrent, metastatic, or inoperable carcinoma of the ovary and sickle-cell anemia. Hydroxyurea is an extremely weak basic (essentially neutral) compound (based on its pKa). Hydroxyurea is a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Carbamohydroxamic acid	ChEBI
Carbamohydroximic acid	ChEBI
Carbamoyl oxime	ChEBI
Carbamyl hydroxamate	ChEBI
Hidroxicarbamida	ChEBI
Hydrea	ChEBI
Hydroxycarbamid	ChEBI
Hydroxycarbamide	ChEBI
Hydroxycarbamidum	ChEBI
Hydroxyharnstoff	ChEBI
N-Carbamoylhydroxylamine	ChEBI
N-HYDROXYUREA	ChEBI
Oxyurea	ChEBI
Droxia	Kegg
Carbamohydroxamate	Generator
Carbamohydroximate	Generator
Carbamyl hydroxamic acid	Generator
Carbamohydroxyamic acid	HMDB
HU	HMDB
Hydroxicarbamidum	HMDB
Hydroxycarbamine	HMDB
Hydroxylurea	HMDB
Idrossicarbamide	HMDB
Oncocarbide	HMDB

Chemical Formula

CH₄N₂O₂

Average Molecular Weight

76.0547

Monoisotopic Molecular Weight

76.027277382

IUPAC Name

hydroxyurea

Traditional Name

hydroxyurea

CAS Registry Number

Not Available

SMILES

NC(=O)NO

InChI Identifier

InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)

InChI Key

VSNHCAURESNICA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboximidic acids and derivatives. Carboximidic acids and derivatives are compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Not Available

Direct Parent

Carboximidic acids and derivatives

Alternative Parents

Substituents

Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:44423 )
ureas (CHEBI:44423 )
a small molecule (HYDROXY-UREA )

Ontology

Status

Detected but not Quantified

Origin

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Cytoplasm
Membrane

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	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	-1.8	ALOGPS
logP	-1.4	ChemAxon
logS	0.55	ALOGPS
pKa (Strongest Acidic)	10.14	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	75.35 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	14.91 m³·mol⁻¹	ChemAxon
Polarizability	5.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0059-3950000000-0418fbb00ea645e9e0ce	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0059-3950000000-0418fbb00ea645e9e0ce	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0920000000-be691e1a11d76d687cc5	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-725178d2fb4e3ae0a710	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-9000000000-15e079ef519fdae75dab	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-9000000000-f39d1396b2b03d5846c8	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-01ox-9000000000-b5fb6577ca88b375ebea	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9000000000-6093ebde62cb84552dd0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-5f85466dc663205c60f9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9000000000-fb233b42b45077d2475d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06tf-9000000000-868a329446e04867fc56	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-6245f3456e3558782716	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-722afb6d05d2ca0794f5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-f6792fcc64ed7bdb2466	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-fbd92a2a1457de08f558	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01r6-9000000000-ff7708ba70751a23d1eb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-fd9f25340762315b4515	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-90726b17dc36e29c5299	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-90726b17dc36e29c5299	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-90726b17dc36e29c5299	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Cytoplasm
Membrane

Biospecimen Locations

Liver
Ruminal Fluid

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Ruminal Fluid	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 25599412	details