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Showing metabocard for Acetohydroxamic Acid (HMDB0014691)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2023-02-21 17:18:15 UTC
HMDB IDHMDB0014691
Secondary Accession Numbers
  • HMDB14691
Metabolite Identification
Common NameAcetohydroxamic Acid
DescriptionAcetohydroxamic Acid, also known as acethydroxamsaeure or lithostat, belongs to the class of organic compounds known as acetohydroxamic acids. These are organic compounds that contain a hydroxamic acid group carrying a methyl group attached to its carbon center. Acetohydroxamic Acid is a drug which is used, in addition to antibiotics or medical procedures, to treat chronic urea-splitting urinary infections. Acetohydroxamic Acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1676999895
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014691 (Acetohydroxamic Acid)


  Mrv0541 02231214462D          

  5  4  0  0  0  0            999 V2000
    2.0930    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for HMDB0014691 (Acetohydroxamic Acid)

HMDB0014691
     RDKit          3D
Acetohydroxamic Acid
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.4685    0.0778   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -0.1982    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -0.7932    1.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    0.2270   -0.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    0.6041   -0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    0.4811    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921    0.8300   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -0.8853   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -0.2169    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -0.1264   -1.0245 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
  1  8  1  0
  4  9  1  0
  5 10  1  0
M  END
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3D SDF for HMDB0014691 (Acetohydroxamic Acid)


  Mrv0541 02231214462D          

  5  4  0  0  0  0            999 V2000
    2.0930    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014691

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)

> <INCHI_KEY>
RRUDCFGSUDOHDG-UHFFFAOYSA-N

> <FORMULA>
C2H5NO2

> <MOLECULAR_WEIGHT>
75.0666

> <EXACT_MASS>
75.032028409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.603745685886922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxyacetamide

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.0334700553333331

> <ALOGPS_LOGS>
0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.377702380221294

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.943521799436219

> <JCHEM_PKA_STRONGEST_BASIC>
-5.447093399828362

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
16.2305

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetohydroxamic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0014691 (Acetohydroxamic Acid)

HMDB0014691
     RDKit          3D
Acetohydroxamic Acid
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.4685    0.0778   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -0.1982    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -0.7932    1.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    0.2270   -0.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    0.6041   -0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    0.4811    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921    0.8300   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -0.8853   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -0.2169    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -0.1264   -1.0245 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
  1  8  1  0
  4  9  1  0
  5 10  1  0
M  END
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PDB for HMDB0014691 (Acetohydroxamic Acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.907   0.092   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.574   1.632   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       5.241  -0.678   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.574   0.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.908  -0.678   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4                                                       
CONECT    4    2    3    5                                                  
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0014691 (Acetohydroxamic Acid)

COMPND    HMDB0014691
HETATM    1  C1  UNL     1      -1.468   0.078  -0.290  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.197  -0.198   0.491  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.411  -0.793   1.570  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.020   0.227  -0.056  1.00  0.00           N  
HETATM    5  O2  UNL     1       2.099   0.604  -0.542  1.00  0.00           O  
HETATM    6  H1  UNL     1      -2.184   0.481   0.491  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.292   0.830  -1.042  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.838  -0.885  -0.622  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.677  -0.217   1.025  1.00  0.00           H  
HETATM   10  H5  UNL     1       2.594  -0.126  -1.025  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3    4
CONECT    4    5    9
CONECT    5   10
END
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SMILES for HMDB0014691 (Acetohydroxamic Acid)

CC(=O)NO
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INCHI for HMDB0014691 (Acetohydroxamic Acid)

InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AcethydroxamsaeureChEBI
AcethydroxamsaureChEBI
Acetic acid, oximeChEBI
Acetylhydroxamic acidChEBI
Acide acetohydroxamiqueChEBI
Acido acetohidroxamicoChEBI
Acidum acetohydroxamicumChEBI
AHAChEBI
Cetohyroxamic acidChEBI
LithostatChEBI
Methylhydroxamic acidChEBI
N-Acetyl hydroxyacetamideChEBI
N-AcetylhydroxylamineChEBI
N-HydroxyacetamideChEBI
Acetate, oximeGenerator
AcetylhydroxamateGenerator
CetohyroxamateGenerator
MethylhydroxamateGenerator
AcetohydroxamateGenerator
Acetohydroximic acidHMDB
Acetyl hydroxyaminoHMDB
Mission brand OF acetohydroxamic acidHMDB
N-HydroxyacetamidineHMDB
Robert brand OF acetohydroxamic acidHMDB
UronefrexHMDB
Chemical FormulaC2H5NO2
Average Molecular Weight75.0666
Monoisotopic Molecular Weight75.032028409
IUPAC NameN-hydroxyacetamide
Traditional Nameacetohydroxamic acid
CAS Registry Number546-88-3
SMILES
CC(=O)NO
InChI Identifier
InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)
InChI KeyRRUDCFGSUDOHDG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetohydroxamic acids. These are organic compounds that contain a hydroxamic acid group carrying a methyl group attached to its carbon center.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentAcetohydroxamic acids
Alternative Parents
Substituents
  • Acetohydroxamic acid
  • Acetamide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point90.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility509 g/LNot Available
LogP-0.7Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility509 g/LALOGPS
logP-1.5ALOGPS
logP-1ChemAxon
logS0.83ALOGPS
pKa (Strongest Acidic)8.94ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.23 m³·mol⁻¹ChemAxon
Polarizability6.6 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]+112.21331661259
DarkChem[M-H]-104.8431661259
DeepCCS[M+H]+117.55930932474
DeepCCS[M-H]-115.67830932474
DeepCCS[M-2H]-150.99630932474
DeepCCS[M+Na]+124.9530932474
AllCCS[M+H]+123.132859911
AllCCS[M+H-H2O]+118.632859911
AllCCS[M+NH4]+127.332859911
AllCCS[M+Na]+128.532859911
AllCCS[M-H]-127.532859911
AllCCS[M+Na-2H]-133.232859911
AllCCS[M+HCOO]-139.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.76 minutes32390414
Predicted by Siyang on May 30, 20229.1051 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.84 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid153.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid981.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid367.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid106.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid264.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid77.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid281.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid363.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)272.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid639.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid141.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid856.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid231.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid275.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate646.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA277.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water244.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Acetohydroxamic AcidCC(=O)NO1840.4Standard polar33892256
Acetohydroxamic AcidCC(=O)NO1023.5Standard non polar33892256
Acetohydroxamic AcidCC(=O)NO932.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Acetohydroxamic Acid,1TMS,isomer #1CC(=O)N(O)[Si](C)(C)C967.6Semi standard non polar33892256
Acetohydroxamic Acid,1TMS,isomer #1CC(=O)N(O)[Si](C)(C)C973.2Standard non polar33892256
Acetohydroxamic Acid,1TMS,isomer #1CC(=O)N(O)[Si](C)(C)C1407.9Standard polar33892256
Acetohydroxamic Acid,1TBDMS,isomer #1CC(=O)N(O)[Si](C)(C)C(C)(C)C1170.9Semi standard non polar33892256
Acetohydroxamic Acid,1TBDMS,isomer #1CC(=O)N(O)[Si](C)(C)C(C)(C)C1143.9Standard non polar33892256
Acetohydroxamic Acid,1TBDMS,isomer #1CC(=O)N(O)[Si](C)(C)C(C)(C)C1501.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetohydroxamic Acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-09c5ca2b46a7bf5a42092017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetohydroxamic Acid 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 - Acetohydroxamic Acid 35V, Positive-QTOFsplash10-0006-9000000000-0a13bea96f153cf93e472021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetohydroxamic Acid 10V, Positive-QTOFsplash10-004i-9000000000-384a9326901e6005b71d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetohydroxamic Acid 20V, Positive-QTOFsplash10-056r-9000000000-7336fad23ac851740fc32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetohydroxamic Acid 40V, Positive-QTOFsplash10-0a4i-9000000000-0400282accbe476c1f6b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetohydroxamic Acid 10V, Negative-QTOFsplash10-00di-9000000000-019e675cb517b6e5664b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetohydroxamic Acid 20V, Negative-QTOFsplash10-00di-9000000000-f0f196a2ff31d0228eb22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetohydroxamic Acid 40V, Negative-QTOFsplash10-0a4i-9000000000-03a2ee31082bb56150e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetohydroxamic Acid 10V, Positive-QTOFsplash10-004i-9000000000-a0026da01906c1939ddf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetohydroxamic Acid 20V, Positive-QTOFsplash10-054o-9000000000-f098d99f5362cceeac182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetohydroxamic Acid 40V, Positive-QTOFsplash10-0006-9000000000-87bbaed151efac0845912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetohydroxamic Acid 10V, Negative-QTOFsplash10-00di-9000000000-e21745e55a3af36629b32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetohydroxamic Acid 20V, Negative-QTOFsplash10-00di-9000000000-c37974c9789a3c6c23972021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetohydroxamic Acid 40V, Negative-QTOFsplash10-0006-9000000000-be5da4977615b8cd72012021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00551 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00551 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00551
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1913
KEGG Compound IDC06808
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcetohydroxamic_Acid
METLIN IDNot Available
PubChem Compound1990
PDB IDHAE
ChEBI ID27777
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 References
  1. MedicineNet [Link]

Enzymes

Enzyme Details
1. Macrophage metalloelastase
General function:
Involved in metalloendopeptidase activity
Specific function:
May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydrophobic residues are preferred at the P1 site, with small hydrophobic residues (preferably alanine) occupying P3
Gene Name:
MMP12
Uniprot ID:
P39900
Molecular weight:
54001.2
References
  1. Mannino C, Nievo M, Machetti F, Papakyriakou A, Calderone V, Fragai M, Guarna A: Synthesis of bicyclic molecular scaffolds (BTAa): an investigation towards new selective MMP-12 inhibitors. Bioorg Med Chem. 2006 Nov 15;14(22):7392-403. Epub 2006 Aug 8. [PubMed:16899369 ]
  2. Bertini I, Calderone V, Cosenza M, Fragai M, Lee YM, Luchinat C, Mangani S, Terni B, Turano P: Conformational variability of matrix metalloproteinases: beyond a single 3D structure. Proc Natl Acad Sci U S A. 2005 Apr 12;102(15):5334-9. Epub 2005 Apr 4. [PubMed:15809432 ]
  3. Bertini I, Calderone V, Fragai M, Giachetti A, Loconte M, Luchinat C, Maletta M, Nativi C, Yeo KJ: Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases. J Am Chem Soc. 2007 Mar 7;129(9):2466-75. Epub 2007 Feb 2. [PubMed:17269766 ]
  4. Fukuda M, Peppas NA, McGinity JW: Floating hot-melt extruded tablets for gastroretentive controlled drug release system. J Control Release. 2006 Oct 10;115(2):121-9. Epub 2006 Jul 21. [PubMed:16959356 ]