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Showing metabocard for Hydroxyurea (HMDB0015140)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2023-02-21 17:18:24 UTC
HMDB IDHMDB0015140
Secondary Accession Numbers
  • HMDB15140
Metabolite Identification
Common NameHydroxyurea
DescriptionHydroxyurea, 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). Due to its chemical properties hydroxyurea was explored as an antisickling agent in the treatment of hematological conditions. Hydroxyurea is a potentially toxic compound. It has been found to be superior to anagrelide for the control of ET.Sickle-cell disease (increases production of fetal hemoglobin that then interferes with the hemoglobin polymerisation as well as by reducing white blood cells that contribute to the general inflammatory state in sickle cell patients.)Second line treatment for psoriasis (slows down the rapid division of skin cells)PsoriasisSystemic mastocytosisChronic myelogenous leukemia (largely replaced by imatinib, but still in use for its cost-effectiveness)Reported side-effects are: neurological reactions (e.g., headache, dizziness, drowsiness, disorientation, hallucinations, and convulsions), nausea, vomiting, diarrhea, constipation, mucositis, anorexia, stomatitis, bone marrow toxicity (dose-limiting toxicity; may take 7–21 days to recover after the drug has been discontinued), megaloblastic anemia, thrombocytopenia, bleeding, hemorrhage, gastrointestinal ulceration and perforation, immunosuppression, leukopenia, alopecia (hair loss), skin rashes (e.g., maculopapular rash), erythema, pruritus, vesication or irritation of the skin and mucous membranes, pulmonary edema, abnormal liver enzymes, creatinine and blood urea nitrogen. It is on the World Health Organization's List of Essential Medicines, the safest and most effective medicines needed in a health system. Hydroxyurea has many pharmacological applications under the Medical Subject Headings classification system:Antineoplastic Agents – Substances that inhibit or prevent the proliferation of neoplasms.
Structure
Data?1676999904
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015140 (Hydroxyurea)


  Mrv1652302102020392D          

  5  4  0  0  0  0            999 V2000
    4.2363   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for HMDB0015140 (Hydroxyurea)

HMDB0015140
     RDKit          3D
Hydroxyurea
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.4473   -0.5932   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    0.2094   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    0.9605   -1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    0.1495    0.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.8937    0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -1.3987   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.3685    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -0.4539    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    0.6012   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
  5  9  1  0
M  END
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3D SDF for HMDB0015140 (Hydroxyurea)


  Mrv1652302102020392D          

  5  4  0  0  0  0            999 V2000
    4.2363   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015140

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)NO

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

> <INCHI_KEY>
VSNHCAURESNICA-UHFFFAOYSA-N

> <FORMULA>
CH4N2O2

> <MOLECULAR_WEIGHT>
76.0547

> <EXACT_MASS>
76.027277382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.944994473281037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydroxyurea

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-1.3670155889999998

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.9604954045192

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.140479514021132

> <JCHEM_PKA_STRONGEST_BASIC>
-4.909055692225128

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
14.9072

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyurea

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0015140 (Hydroxyurea)

HMDB0015140
     RDKit          3D
Hydroxyurea
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.4473   -0.5932   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    0.2094   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    0.9605   -1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    0.1495    0.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.8937    0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -1.3987   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.3685    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -0.4539    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    0.6012   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
  5  9  1  0
M  END
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PDB for HMDB0015140 (Hydroxyurea)

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  O   UNK     0       7.908  -0.092   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.240  -1.632   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       6.574   0.678   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       3.907   0.678   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.240  -0.092   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    5                                                       
CONECT    4    5                                                            
CONECT    5    2    3    4                                                  
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0015140 (Hydroxyurea)

COMPND    HMDB0015140
HETATM    1  N1  UNL     1      -1.447  -0.593  -0.003  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.336   0.209  -0.344  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.329   0.960  -1.366  1.00  0.00           O  
HETATM    4  N2  UNL     1       0.788   0.150   0.505  1.00  0.00           N  
HETATM    5  O2  UNL     1       1.866   0.894   0.222  1.00  0.00           O  
HETATM    6  H1  UNL     1      -1.690  -1.399  -0.591  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.005  -0.369   0.828  1.00  0.00           H  
HETATM    8  H3  UNL     1       0.796  -0.454   1.336  1.00  0.00           H  
HETATM    9  H4  UNL     1       2.358   0.601  -0.586  1.00  0.00           H  
CONECT    1    2    6    7
CONECT    2    3    3    4
CONECT    4    5    8
CONECT    5    9
END
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SMILES for HMDB0015140 (Hydroxyurea)

NC(=O)NO
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INCHI for HMDB0015140 (Hydroxyurea)

InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Carbamohydroxamic acidChEBI
Carbamohydroximic acidChEBI
Carbamoyl oximeChEBI
Carbamyl hydroxamateChEBI
HidroxicarbamidaChEBI
HydreaChEBI
HydroxycarbamidChEBI
HydroxycarbamideChEBI
HydroxycarbamidumChEBI
HydroxyharnstoffChEBI
N-CarbamoylhydroxylamineChEBI
N-HYDROXYUREAChEBI
OxyureaChEBI
DroxiaKegg
CarbamohydroxamateGenerator
CarbamohydroximateGenerator
Carbamyl hydroxamic acidGenerator
Carbamohydroxyamic acidHMDB
HUHMDB
HydroxicarbamidumHMDB
HydroxycarbamineHMDB
HydroxylureaHMDB
IdrossicarbamideHMDB
OncocarbideHMDB
Chemical FormulaCH4N2O2
Average Molecular Weight76.0547
Monoisotopic Molecular Weight76.027277382
IUPAC Namehydroxyurea
Traditional Namehydroxyurea
CAS Registry Number127-07-1
SMILES
NC(=O)NO
InChI Identifier
InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)
InChI KeyVSNHCAURESNICA-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassNot Available
Direct ParentCarboximidic 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point142 - 146 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility269 g/LNot Available
LogP-1.6Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility269 g/LALOGPS
logP-1.8ALOGPS
logP-1.4ChemAxon
logS0.55ALOGPS
pKa (Strongest Acidic)10.14ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area75.35 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.91 m³·mol⁻¹ChemAxon
Polarizability5.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+112.71131661259
DarkChem[M-H]-105.84231661259
DeepCCS[M+H]+117.33430932474
DeepCCS[M-H]-115.46130932474
DeepCCS[M-2H]-150.74630932474
DeepCCS[M+Na]+124.64830932474
AllCCS[M+H]+125.432859911
AllCCS[M+H-H2O]+121.132859911
AllCCS[M+NH4]+129.532859911
AllCCS[M+Na]+130.732859911
AllCCS[M-H]-125.832859911
AllCCS[M+Na-2H]-131.532859911
AllCCS[M+HCOO]-137.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HydroxyureaNC(=O)NO2304.8Standard polar33892256
HydroxyureaNC(=O)NO1046.2Standard non polar33892256
HydroxyureaNC(=O)NO1212.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydroxyurea,1TMS,isomer #1C[Si](C)(C)NC(=O)NO1274.1Semi standard non polar33892256
Hydroxyurea,1TMS,isomer #1C[Si](C)(C)NC(=O)NO1191.4Standard non polar33892256
Hydroxyurea,1TMS,isomer #1C[Si](C)(C)NC(=O)NO2083.6Standard polar33892256
Hydroxyurea,1TMS,isomer #2C[Si](C)(C)N(O)C(N)=O1213.4Semi standard non polar33892256
Hydroxyurea,1TMS,isomer #2C[Si](C)(C)N(O)C(N)=O1134.9Standard non polar33892256
Hydroxyurea,1TMS,isomer #2C[Si](C)(C)N(O)C(N)=O1949.3Standard polar33892256
Hydroxyurea,2TMS,isomer #1C[Si](C)(C)N(C(=O)NO)[Si](C)(C)C1329.9Semi standard non polar33892256
Hydroxyurea,2TMS,isomer #1C[Si](C)(C)N(C(=O)NO)[Si](C)(C)C1221.4Standard non polar33892256
Hydroxyurea,2TMS,isomer #1C[Si](C)(C)N(C(=O)NO)[Si](C)(C)C1651.3Standard polar33892256
Hydroxyurea,2TMS,isomer #2C[Si](C)(C)NC(=O)N(O)[Si](C)(C)C1271.2Semi standard non polar33892256
Hydroxyurea,2TMS,isomer #2C[Si](C)(C)NC(=O)N(O)[Si](C)(C)C1238.0Standard non polar33892256
Hydroxyurea,2TMS,isomer #2C[Si](C)(C)NC(=O)N(O)[Si](C)(C)C1684.9Standard polar33892256
Hydroxyurea,3TMS,isomer #1C[Si](C)(C)N(O)C(=O)N([Si](C)(C)C)[Si](C)(C)C1372.0Semi standard non polar33892256
Hydroxyurea,3TMS,isomer #1C[Si](C)(C)N(O)C(=O)N([Si](C)(C)C)[Si](C)(C)C1296.1Standard non polar33892256
Hydroxyurea,3TMS,isomer #1C[Si](C)(C)N(O)C(=O)N([Si](C)(C)C)[Si](C)(C)C1516.1Standard polar33892256
Hydroxyurea,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NO1477.0Semi standard non polar33892256
Hydroxyurea,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NO1302.9Standard non polar33892256
Hydroxyurea,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NO2096.8Standard polar33892256
Hydroxyurea,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(O)C(N)=O1383.4Semi standard non polar33892256
Hydroxyurea,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(O)C(N)=O1304.2Standard non polar33892256
Hydroxyurea,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(O)C(N)=O2059.3Standard polar33892256
Hydroxyurea,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NO)[Si](C)(C)C(C)(C)C1711.7Semi standard non polar33892256
Hydroxyurea,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NO)[Si](C)(C)C(C)(C)C1592.3Standard non polar33892256
Hydroxyurea,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NO)[Si](C)(C)C(C)(C)C1742.2Standard polar33892256
Hydroxyurea,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(O)[Si](C)(C)C(C)(C)C1685.1Semi standard non polar33892256
Hydroxyurea,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(O)[Si](C)(C)C(C)(C)C1575.8Standard non polar33892256
Hydroxyurea,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(O)[Si](C)(C)C(C)(C)C1818.0Standard polar33892256
Hydroxyurea,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1993.3Semi standard non polar33892256
Hydroxyurea,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1909.8Standard non polar33892256
Hydroxyurea,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1859.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hydroxyurea GC-MS (3 TMS)splash10-0059-3950000000-0418fbb00ea645e9e0ce2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxyurea GC-MS (Non-derivatized)splash10-0059-3950000000-0418fbb00ea645e9e0ce2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxyurea GC-EI-TOF (Non-derivatized)splash10-0002-0920000000-be691e1a11d76d687cc52017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyurea GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-725178d2fb4e3ae0a7102017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyurea GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyurea LC-ESI-QQ , positive-QTOFsplash10-03di-9000000000-15e079ef519fdae75dab2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyurea LC-ESI-QQ , positive-QTOFsplash10-03di-9000000000-f39d1396b2b03d5846c82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyurea LC-ESI-QQ , positive-QTOFsplash10-01ox-9000000000-b5fb6577ca88b375ebea2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyurea LC-ESI-QQ , positive-QTOFsplash10-0006-9000000000-6093ebde62cb84552dd02017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyurea 10V, Positive-QTOFsplash10-004i-9000000000-5f85466dc663205c60f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyurea 20V, Positive-QTOFsplash10-056r-9000000000-fb233b42b45077d2475d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyurea 40V, Positive-QTOFsplash10-06tf-9000000000-868a329446e04867fc562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyurea 10V, Negative-QTOFsplash10-004i-9000000000-6245f3456e35587827162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyurea 20V, Negative-QTOFsplash10-0006-9000000000-722afb6d05d2ca0794f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyurea 40V, Negative-QTOFsplash10-0006-9000000000-f6792fcc64ed7bdb24662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyurea 10V, Positive-QTOFsplash10-004i-9000000000-fbd92a2a1457de08f5582021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyurea 20V, Positive-QTOFsplash10-01r6-9000000000-ff7708ba70751a23d1eb2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyurea 40V, Positive-QTOFsplash10-0006-9000000000-fd9f25340762315b45152021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyurea 10V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyurea 20V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyurea 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-11Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01005 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01005 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01005
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3530
KEGG Compound IDC07044
BioCyc IDHYDROXY-UREA
BiGG IDNot Available
Wikipedia LinkHydroxyurea
METLIN IDNot Available
PubChem Compound3657
PDB IDNHY
ChEBI ID44423
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available

Enzymes

Enzyme Details
1. Ribonucleoside-diphosphate reductase large subunit
General function:
Involved in oxidation reduction
Specific function:
Provides the precursors necessary for DNA synthesis. Catalyzes the biosynthesis of deoxyribonucleotides from the corresponding ribonucleotides.
Gene Name:
RRM1
Uniprot ID:
P23921
Molecular weight:
90069.375
References
  1. Culligan K, Tissier A, Britt A: ATR regulates a G2-phase cell-cycle checkpoint in Arabidopsis thaliana. Plant Cell. 2004 May;16(5):1091-104. Epub 2004 Apr 9. [PubMed:15075397 ]
  2. Zhou B, Liu X, Mo X, Xue L, Darwish D, Qiu W, Shih J, Hwu EB, Luh F, Yen Y: The human ribonucleotide reductase subunit hRRM2 complements p53R2 in response to UV-induced DNA repair in cells with mutant p53. Cancer Res. 2003 Oct 15;63(20):6583-94. [PubMed:14583450 ]
  3. Jiang W, Xie J, Varano PT, Krebs C, Bollinger JM Jr: Two distinct mechanisms of inactivation of the class Ic ribonucleotide reductase from Chlamydia trachomatis by hydroxyurea: implications for the protein gating of intersubunit electron transfer. Biochemistry. 2010 Jun 29;49(25):5340-9. doi: 10.1021/bi100037b. [PubMed:20462199 ]
  4. Davies BW, Kohanski MA, Simmons LA, Winkler JA, Collins JJ, Walker GC: Hydroxyurea induces hydroxyl radical-mediated cell death in Escherichia coli. Mol Cell. 2009 Dec 11;36(5):845-60. doi: 10.1016/j.molcel.2009.11.024. [PubMed:20005847 ]
Enzyme Details
2. Cytochrome P450 2D6
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]