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Showing metabocard for o-Acetylhydroxylamine (HMDB0248304)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:34:11 UTC
Update Date2021-09-26 22:58:31 UTC
HMDB IDHMDB0248304
Secondary Accession NumbersNone
Metabolite Identification
Common Nameo-Acetylhydroxylamine
Descriptiono-Acetylhydroxylamine belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component. Based on a literature review very few articles have been published on o-Acetylhydroxylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). O-acetylhydroxylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically o-Acetylhydroxylamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248304 (o-Acetylhydroxylamine)


  Mrv1652309112103342D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for HMDB0248304 (o-Acetylhydroxylamine)

HMDB0248304
     RDKit          3D
o-Acetylhydroxylamine
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.6733   -0.0192   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    0.1551   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    0.9561   -1.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.5124    0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -0.2898    0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    1.0206   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -0.6259   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -0.4861    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    0.7068    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -0.9051    0.5775 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
  5  9  1  0
  5 10  1  0
M  END
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3D SDF for HMDB0248304 (o-Acetylhydroxylamine)


  Mrv1652309112103342D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248304

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)ON

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO2/c1-2(4)5-3/h3H2,1H3

> <INCHI_KEY>
GRKUXCWELVWVMZ-UHFFFAOYSA-N

> <FORMULA>
C2H5NO2

> <MOLECULAR_WEIGHT>
75.067

> <EXACT_MASS>
75.032028405

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.7625103781864695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
amino acetate

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.597603417

> <ALOGPS_LOGS>
0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.980001705031283

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
17.0002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxylamino acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248304 (o-Acetylhydroxylamine)

HMDB0248304
     RDKit          3D
o-Acetylhydroxylamine
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.6733   -0.0192   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    0.1551   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    0.9561   -1.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.5124    0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -0.2898    0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    1.0206   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -0.6259   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -0.4861    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    0.7068    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -0.9051    0.5775 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
  5  9  1  0
  5 10  1  0
M  END
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PDB for HMDB0248304 (o-Acetylhydroxylamine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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 HMDB0248304 (o-Acetylhydroxylamine)

COMPND    HMDB0248304
HETATM    1  C1  UNL     1      -1.673  -0.019  -0.182  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.214   0.155  -0.401  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.174   0.956  -1.293  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.748  -0.512   0.318  1.00  0.00           O  
HETATM    5  N1  UNL     1       2.085  -0.290   0.048  1.00  0.00           N  
HETATM    6  H1  UNL     1      -2.102   1.021  -0.143  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.145  -0.626  -0.978  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.914  -0.486   0.777  1.00  0.00           H  
HETATM    9  H4  UNL     1       2.333   0.707   0.022  1.00  0.00           H  
HETATM   10  H5  UNL     1       2.709  -0.905   0.577  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    9   10
END
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SMILES for HMDB0248304 (o-Acetylhydroxylamine)

CC(=O)ON
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INCHI for HMDB0248304 (o-Acetylhydroxylamine)

InChI=1S/C2H5NO2/c1-2(4)5-3/h3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC2H5NO2
Average Molecular Weight75.067
Monoisotopic Molecular Weight75.032028405
IUPAC Nameamino acetate
Traditional Namehydroxylamino acetic acid
CAS Registry NumberNot Available
SMILES
CC(=O)ON
InChI Identifier
InChI=1S/C2H5NO2/c1-2(4)5-3/h3H2,1H3
InChI KeyGRKUXCWELVWVMZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentAcetate salts
Alternative Parents
Substituents
  • Acetate salt
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.53ALOGPS
logP-0.6ChemAxon
logS0.82ALOGPS
pKa (Strongest Basic)2.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17 m³·mol⁻¹ChemAxon
Polarizability6.76 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
DeepCCS[M+H]+115.84530932474
DeepCCS[M-H]-113.94930932474
DeepCCS[M-2H]-149.31630932474
DeepCCS[M+Na]+123.78430932474
AllCCS[M+H]+123.632859911
AllCCS[M+H-H2O]+119.132859911
AllCCS[M+NH4]+127.832859911
AllCCS[M+Na]+129.032859911
AllCCS[M-H]-128.732859911
AllCCS[M+Na-2H]-134.432859911
AllCCS[M+HCOO]-140.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
o-AcetylhydroxylamineCC(=O)ON1259.9Standard polar33892256
o-AcetylhydroxylamineCC(=O)ON724.3Standard non polar33892256
o-AcetylhydroxylamineCC(=O)ON643.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
o-Acetylhydroxylamine,1TMS,isomer #1CC(=O)ON[Si](C)(C)C886.3Semi standard non polar33892256
o-Acetylhydroxylamine,1TMS,isomer #1CC(=O)ON[Si](C)(C)C895.1Standard non polar33892256
o-Acetylhydroxylamine,1TMS,isomer #1CC(=O)ON[Si](C)(C)C1461.6Standard polar33892256
o-Acetylhydroxylamine,2TMS,isomer #1CC(=O)ON([Si](C)(C)C)[Si](C)(C)C1084.9Semi standard non polar33892256
o-Acetylhydroxylamine,2TMS,isomer #1CC(=O)ON([Si](C)(C)C)[Si](C)(C)C1030.1Standard non polar33892256
o-Acetylhydroxylamine,2TMS,isomer #1CC(=O)ON([Si](C)(C)C)[Si](C)(C)C1180.8Standard polar33892256
o-Acetylhydroxylamine,1TBDMS,isomer #1CC(=O)ON[Si](C)(C)C(C)(C)C1138.3Semi standard non polar33892256
o-Acetylhydroxylamine,1TBDMS,isomer #1CC(=O)ON[Si](C)(C)C(C)(C)C1115.3Standard non polar33892256
o-Acetylhydroxylamine,1TBDMS,isomer #1CC(=O)ON[Si](C)(C)C(C)(C)C1542.1Standard polar33892256
o-Acetylhydroxylamine,2TBDMS,isomer #1CC(=O)ON([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1486.4Semi standard non polar33892256
o-Acetylhydroxylamine,2TBDMS,isomer #1CC(=O)ON([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1450.7Standard non polar33892256
o-Acetylhydroxylamine,2TBDMS,isomer #1CC(=O)ON([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1416.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - o-Acetylhydroxylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9000000000-efea70bfb320be0eadcf2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Acetylhydroxylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Acetylhydroxylamine 10V, Positive-QTOFsplash10-004l-9000000000-b3ba99e7edd2dc0a70cf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Acetylhydroxylamine 20V, Positive-QTOFsplash10-0006-9000000000-62bfb1c325b22e52632a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Acetylhydroxylamine 40V, Positive-QTOFsplash10-0006-9000000000-87bbaed151efac0845912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Acetylhydroxylamine 10V, Negative-QTOFsplash10-00di-9000000000-e21745e55a3af36629b32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Acetylhydroxylamine 20V, Negative-QTOFsplash10-00di-9000000000-2f4324065a2b11dfaa5c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Acetylhydroxylamine 40V, Negative-QTOFsplash10-0006-9000000000-d154cbf253a17855bcd72021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID154203
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound177069
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]