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Showing metabocard for Aminooxyacetic acid (HMDB0248327)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:36:16 UTC
Update Date2021-09-26 22:58:33 UTC
HMDB IDHMDB0248327
Secondary Accession NumbersNone
Metabolite Identification
Common NameAminooxyacetic acid
DescriptionAminooxyacetic acid, also known as aminooxyacetate or AOA, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Based on a literature review a significant number of articles have been published on Aminooxyacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aminooxyacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aminooxyacetic acid 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 HMDB0248327 (Aminooxyacetic acid)


  Mrv1652302102020362D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 N   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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
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3D MOL for HMDB0248327 (Aminooxyacetic acid)

HMDB0248327
     RDKit          3D
Aminooxyacetic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9566    0.1312    0.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    0.4902    0.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -0.6166   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -0.1689    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -1.0330   -0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633    1.1248    0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -0.2995   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    0.9020    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -1.4222    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -0.9733   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    1.8656    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  6 11  1  0
M  END
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3D SDF for HMDB0248327 (Aminooxyacetic acid)


  Mrv1652302102020362D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 N   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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248327

> <DATABASE_NAME>
hmdb

> <SMILES>
NOCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)

> <INCHI_KEY>
NQRKYASMKDDGHT-UHFFFAOYSA-N

> <FORMULA>
C2H5NO3

> <MOLECULAR_WEIGHT>
91.066

> <EXACT_MASS>
91.026943031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.60539663716783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(aminooxy)acetic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-2.215683103769614

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.158509820286874

> <JCHEM_PKA_STRONGEST_BASIC>
4.519374165342256

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
18.4156

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(aminooxy)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248327 (Aminooxyacetic acid)

HMDB0248327
     RDKit          3D
Aminooxyacetic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9566    0.1312    0.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    0.4902    0.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -0.6166   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -0.1689    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -1.0330   -0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633    1.1248    0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -0.2995   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    0.9020    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -1.4222    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -0.9733   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    1.8656    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  6 11  1  0
M  END
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PDB for HMDB0248327 (Aminooxyacetic acid)

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  N   UNK     0       2.310   4.001   0.000  0.00  0.00           N+0
HETATM    2  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0248327 (Aminooxyacetic acid)

COMPND    HMDB0248327
HETATM    1  N1  UNL     1       1.957   0.131   0.139  1.00  0.00           N  
HETATM    2  O1  UNL     1       0.655   0.490   0.205  1.00  0.00           O  
HETATM    3  C1  UNL     1      -0.162  -0.617  -0.021  1.00  0.00           C  
HETATM    4  C2  UNL     1      -1.559  -0.169   0.062  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.466  -1.033  -0.116  1.00  0.00           O  
HETATM    6  O3  UNL     1      -1.963   1.125   0.320  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.113  -0.300  -0.799  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.585   0.902   0.378  1.00  0.00           H  
HETATM    9  H3  UNL     1       0.081  -1.422   0.707  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.103  -0.973  -1.059  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.344   1.866   0.616  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3
CONECT    3    4    9   10
CONECT    4    5    5    6
CONECT    6   11
END
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SMILES for HMDB0248327 (Aminooxyacetic acid)

NOCC(O)=O
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INCHI for HMDB0248327 (Aminooxyacetic acid)

InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(Carboxymethoxy)amineChEBI
(O-Carboxymethyl)hydroxylamineChEBI
2-(Aminooxy)acetic acidChEBI
2-Aminooxyethanoic acidChEBI
AOAChEBI
AOAAChEBI
CarboxymethoxyamineChEBI
U-7524ChEBI
2-(Aminooxy)acetateGenerator
2-AminooxyethanoateGenerator
AminooxyacetateGenerator
Acid, aminooxyaceticHMDB
Aminooxy-acetic acidHMDB
Aminooxy-acetateHMDB
Chemical FormulaC2H5NO3
Average Molecular Weight91.066
Monoisotopic Molecular Weight91.026943031
IUPAC Name2-(aminooxy)acetic acid
Traditional Name(aminooxy)acetic acid
CAS Registry NumberNot Available
SMILES
NOCC(O)=O
InChI Identifier
InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)
InChI KeyNQRKYASMKDDGHT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot 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-0.79ALOGPS
logP-2.2ChemAxon
logS0.76ALOGPS
pKa (Strongest Acidic)3.16ChemAxon
pKa (Strongest Basic)4.52ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.55 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity18.42 m³·mol⁻¹ChemAxon
Polarizability7.61 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]+131.72530932474
DeepCCS[M-H]-128.93530932474
DeepCCS[M-2H]-165.52430932474
DeepCCS[M+Na]+139.95830932474
AllCCS[M+H]+124.632859911
AllCCS[M+H-H2O]+120.332859911
AllCCS[M+NH4]+128.732859911
AllCCS[M+Na]+129.932859911
AllCCS[M-H]-122.532859911
AllCCS[M+Na-2H]-127.232859911
AllCCS[M+HCOO]-132.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.2764 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.63 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid615.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid380.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid73.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid271.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid104.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid285.4 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 Acid270.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)638.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid605.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid48.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid805.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid237.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid341.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate737.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA368.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water402.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Aminooxyacetic acidNOCC(O)=O1793.9Standard polar33892256
Aminooxyacetic acidNOCC(O)=O1061.9Standard non polar33892256
Aminooxyacetic acidNOCC(O)=O1034.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aminooxyacetic acid,2TMS,isomer #1C[Si](C)(C)NOCC(=O)O[Si](C)(C)C1183.6Semi standard non polar33892256
Aminooxyacetic acid,2TMS,isomer #1C[Si](C)(C)NOCC(=O)O[Si](C)(C)C1246.6Standard non polar33892256
Aminooxyacetic acid,2TMS,isomer #1C[Si](C)(C)NOCC(=O)O[Si](C)(C)C1369.1Standard polar33892256
Aminooxyacetic acid,2TMS,isomer #2C[Si](C)(C)N(OCC(=O)O)[Si](C)(C)C1365.4Semi standard non polar33892256
Aminooxyacetic acid,2TMS,isomer #2C[Si](C)(C)N(OCC(=O)O)[Si](C)(C)C1290.9Standard non polar33892256
Aminooxyacetic acid,2TMS,isomer #2C[Si](C)(C)N(OCC(=O)O)[Si](C)(C)C1577.4Standard polar33892256
Aminooxyacetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CON([Si](C)(C)C)[Si](C)(C)C1396.0Semi standard non polar33892256
Aminooxyacetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CON([Si](C)(C)C)[Si](C)(C)C1337.0Standard non polar33892256
Aminooxyacetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CON([Si](C)(C)C)[Si](C)(C)C1372.3Standard polar33892256
Aminooxyacetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NOCC(=O)O[Si](C)(C)C(C)(C)C1599.0Semi standard non polar33892256
Aminooxyacetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NOCC(=O)O[Si](C)(C)C(C)(C)C1608.6Standard non polar33892256
Aminooxyacetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NOCC(=O)O[Si](C)(C)C(C)(C)C1632.4Standard polar33892256
Aminooxyacetic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(OCC(=O)O)[Si](C)(C)C(C)(C)C1780.0Semi standard non polar33892256
Aminooxyacetic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(OCC(=O)O)[Si](C)(C)C(C)(C)C1665.2Standard non polar33892256
Aminooxyacetic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(OCC(=O)O)[Si](C)(C)C(C)(C)C1714.0Standard polar33892256
Aminooxyacetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CON([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2026.7Semi standard non polar33892256
Aminooxyacetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CON([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1951.2Standard non polar33892256
Aminooxyacetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CON([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1763.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Aminooxyacetic acid GC-EI-TOF (Non-derivatized)splash10-0002-0900000000-3c1e974a82b7aa1974ee2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminooxyacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-052g-9000000000-33664d6bdf800839259a2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminooxyacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminooxyacetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminooxyacetic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminooxyacetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminooxyacetic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminooxyacetic acid 10V, Positive-QTOFsplash10-0006-9000000000-e2215398edd7d786d8612017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminooxyacetic acid 20V, Positive-QTOFsplash10-0006-9000000000-0b013b004cea323bd6022017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminooxyacetic acid 40V, Positive-QTOFsplash10-0006-9000000000-bb5495444c437534fc392017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminooxyacetic acid 10V, Negative-QTOFsplash10-0006-9000000000-894a9edea4a3413dfdcb2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminooxyacetic acid 20V, Negative-QTOFsplash10-0006-9000000000-ea3d01c2a99ab7b549c02017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminooxyacetic acid 40V, Negative-QTOFsplash10-0092-9000000000-5110cf44cd4b3d433ff32017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminooxyacetic acid 10V, Positive-QTOFsplash10-0006-9000000000-fd6fe6f28e3add62100e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminooxyacetic acid 20V, Positive-QTOFsplash10-0002-9000000000-997e13c8d0b81ee414c62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminooxyacetic acid 40V, Positive-QTOFsplash10-0007-9000000000-5cb0e1e9a753a30f2f442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminooxyacetic acid 10V, Negative-QTOFsplash10-0006-9000000000-a52575b6924a2b9ee3f62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminooxyacetic acid 20V, Negative-QTOFsplash10-006x-9000000000-56e479bb23b2aac0890a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminooxyacetic acid 40V, Negative-QTOFsplash10-00dl-9000000000-1a0e83e647c833e6bfce2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 NMR13C NMR Spectrum (1D, 200 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 NMR1H NMR Spectrum (1D, 300 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 NMR13C NMR Spectrum (1D, 400 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 NMR1H NMR Spectrum (1D, 500 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, 600 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, 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 NMR13C NMR Spectrum (1D, 800 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, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDDB02079
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID280
KEGG Compound IDNot Available
BioCyc IDCARBOXYMETHOXYLAMINE
BiGG IDNot Available
Wikipedia LinkAminooxyacetic_acid
METLIN IDNot Available
PubChem Compound286
PDB IDNot Available
ChEBI ID40823
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 ]