Hmdb loader

Showing metabocard for Aminohydroxyacetic acid (HMDB0248320)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:35:06 UTC
Update Date2021-09-26 22:58:32 UTC
HMDB IDHMDB0248320
Secondary Accession NumbersNone
Metabolite Identification
Common NameAminohydroxyacetic acid
DescriptionAminohydroxyacetic acid, also known as 2-hydroxyglycine, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on Aminohydroxyacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aminohydroxyacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aminohydroxyacetic 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248320 (Aminohydroxyacetic acid)


  Mrv1533004191515322D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 N   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
    2.0625    0.7145    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248320 (Aminohydroxyacetic acid)

HMDB0248320
     RDKit          3D
Aminohydroxyacetic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2402    1.3226   -0.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -0.1054   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.2554    0.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.6749   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907   -0.6120   -1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -1.2495    1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    1.4001   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    1.8030   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -0.5873   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -0.3052    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -0.7360    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  6 11  1  0
M  END
Download

3D SDF for HMDB0248320 (Aminohydroxyacetic acid)


  Mrv1533004191515322D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 N   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
    2.0625    0.7145    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248320

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(O)C(O)=O

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

> <INCHI_KEY>
ZHWLPDIRXJCEJY-UHFFFAOYSA-N

> <FORMULA>
C2H5NO3

> <MOLECULAR_WEIGHT>
91.066

> <EXACT_MASS>
91.026943025

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.463737152450223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-hydroxyacetic acid

> <ALOGPS_LOGP>
-3.16

> <JCHEM_LOGP>
-3.6980657675564954

> <ALOGPS_LOGS>
0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.24275216278491

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6634480167167025

> <JCHEM_PKA_STRONGEST_BASIC>
8.200893875472735

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
17.2018

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-hydroxyglycine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248320 (Aminohydroxyacetic acid)

HMDB0248320
     RDKit          3D
Aminohydroxyacetic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
    0.2402    1.3226   -0.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -0.1054   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.2554    0.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.6749   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907   -0.6120   -1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -1.2495    1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    1.4001   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    1.8030   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -0.5873   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -0.3052    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -0.7360    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  6 11  1  0
M  END
Download

PDB for HMDB0248320 (Aminohydroxyacetic acid)

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+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    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
Download

3D PDB for HMDB0248320 (Aminohydroxyacetic acid)

COMPND    HMDB0248320
HETATM    1  N1  UNL     1       0.240   1.323  -0.484  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.428  -0.105  -0.208  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.151  -0.255   0.976  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.928  -0.675  -0.077  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.691  -0.612  -1.063  1.00  0.00           O  
HETATM    6  O3  UNL     1      -1.296  -1.249   1.121  1.00  0.00           O  
HETATM    7  H1  UNL     1      -0.516   1.400  -1.174  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.112   1.803  -0.717  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.010  -0.587  -1.034  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.109  -0.305   0.729  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.620  -0.736   1.930  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    4    9
CONECT    3   10
CONECT    4    5    5    6
CONECT    6   11
END
Download

SMILES for HMDB0248320 (Aminohydroxyacetic acid)

NC(O)C(O)=O
Download

INCHI for HMDB0248320 (Aminohydroxyacetic acid)

InChI=1S/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-HydroxyglycineChEBI
AminohydroxyacetateGenerator
a-HydroxyglycineHMDB
Α-hydroxyglycineHMDB
Aminohydroxyacetic acidChEBI
Chemical FormulaC2H5NO3
Average Molecular Weight91.066
Monoisotopic Molecular Weight91.026943025
IUPAC Name2-amino-2-hydroxyacetic acid
Traditional Nameα-hydroxyglycine
CAS Registry NumberNot Available
SMILES
NC(O)C(O)=O
InChI Identifier
InChI=1S/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)
InChI KeyZHWLPDIRXJCEJY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Alkanolamine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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-3.2ALOGPS
logP-3.7ChemAxon
logS0.63ALOGPS
pKa (Strongest Acidic)1.66ChemAxon
pKa (Strongest Basic)8.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.2 m³·mol⁻¹ChemAxon
Polarizability7.46 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]+126.22330932474
DeepCCS[M-H]-123.48530932474
DeepCCS[M-2H]-159.93930932474
DeepCCS[M+Na]+134.39130932474
AllCCS[M+H]+126.132859911
AllCCS[M+H-H2O]+121.732859911
AllCCS[M+NH4]+130.232859911
AllCCS[M+Na]+131.432859911
AllCCS[M-H]-120.632859911
AllCCS[M+Na-2H]-125.232859911
AllCCS[M+HCOO]-130.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Aminohydroxyacetic acidNC(O)C(O)=O1854.0Standard polar33892256
Aminohydroxyacetic acidNC(O)C(O)=O1012.9Standard non polar33892256
Aminohydroxyacetic acidNC(O)C(O)=O1459.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aminohydroxyacetic acid,3TMS,isomer #1C[Si](C)(C)NC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1296.3Semi standard non polar33892256
Aminohydroxyacetic acid,3TMS,isomer #1C[Si](C)(C)NC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1264.4Standard non polar33892256
Aminohydroxyacetic acid,3TMS,isomer #1C[Si](C)(C)NC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1335.6Standard polar33892256
Aminohydroxyacetic acid,3TMS,isomer #2C[Si](C)(C)OC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1463.7Semi standard non polar33892256
Aminohydroxyacetic acid,3TMS,isomer #2C[Si](C)(C)OC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1341.4Standard non polar33892256
Aminohydroxyacetic acid,3TMS,isomer #2C[Si](C)(C)OC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1429.5Standard polar33892256
Aminohydroxyacetic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(O)N([Si](C)(C)C)[Si](C)(C)C1391.8Semi standard non polar33892256
Aminohydroxyacetic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(O)N([Si](C)(C)C)[Si](C)(C)C1274.1Standard non polar33892256
Aminohydroxyacetic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(O)N([Si](C)(C)C)[Si](C)(C)C1458.8Standard polar33892256
Aminohydroxyacetic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1515.9Semi standard non polar33892256
Aminohydroxyacetic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1407.2Standard non polar33892256
Aminohydroxyacetic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1332.4Standard polar33892256
Aminohydroxyacetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1894.6Semi standard non polar33892256
Aminohydroxyacetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1905.8Standard non polar33892256
Aminohydroxyacetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1780.6Standard polar33892256
Aminohydroxyacetic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2051.0Semi standard non polar33892256
Aminohydroxyacetic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1962.7Standard non polar33892256
Aminohydroxyacetic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1814.0Standard polar33892256
Aminohydroxyacetic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2023.9Semi standard non polar33892256
Aminohydroxyacetic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1953.3Standard non polar33892256
Aminohydroxyacetic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1832.3Standard polar33892256
Aminohydroxyacetic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2290.4Semi standard non polar33892256
Aminohydroxyacetic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2224.2Standard non polar33892256
Aminohydroxyacetic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1872.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9000000000-9d2cf8ba6047bd2f03502021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminohydroxyacetic acid GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminohydroxyacetic acid 10V, Positive-QTOFsplash10-00dj-9000000000-7b4b8d8631d6d09ce9652021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminohydroxyacetic acid 20V, Positive-QTOFsplash10-0002-9000000000-e0e93b80e95c0e39a9852021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminohydroxyacetic acid 40V, Positive-QTOFsplash10-0002-9000000000-e0e93b80e95c0e39a9852021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminohydroxyacetic acid 10V, Negative-QTOFsplash10-0006-9000000000-de60dfbb3d394a05502a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminohydroxyacetic acid 20V, Negative-QTOFsplash10-0006-9000000000-12bf3ef8f51c112e4ac22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminohydroxyacetic acid 40V, Negative-QTOFsplash10-0006-9000000000-451c209790660c80803f2021-10-12Wishart 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 NMR13C NMR Spectrum (1D, 1000 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 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 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 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 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 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 ID133288
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151229
PDB IDNot Available
ChEBI ID38048
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 ]