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Showing metabocard for 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid (HMDB0253418)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:51:24 UTC
Update Date2022-09-22 17:44:24 UTC
HMDB IDHMDB0253418
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid
Description3-(imidazol-5-yl)lactic acid, also known as imidazole lactate or a-hydroxy-1H-imidazolepropanoate, belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. 3-(imidazol-5-yl)lactic acid exists in all living organisms, ranging from bacteria to humans. 3-(imidazol-5-yl)lactic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on 3-(imidazol-5-yl)lactic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxy-3-(1h-imidazol-5-yl)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic 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 HMDB0253418 (2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid)


  Mrv0541 11061211522D          

 11 11  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253418 (2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid)

HMDB0253418
     RDKit          3D
2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.8858    1.5120   -1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    0.8883   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    0.7868   -1.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    0.2937    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -0.3291    1.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   -0.7167    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -0.3779    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -1.3890    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -0.8216   -0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    0.5068   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    0.7488    0.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    0.3757   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    1.1418    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -0.3802    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -1.6000    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.1598    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -2.4474    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    1.2752   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    1.6926    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  8 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for HMDB0253418 (2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid)


  Mrv0541 11061211522D          

 11 11  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253418

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)

> <INCHI_KEY>
ACZFBYCNAVEFLC-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O3

> <MOLECULAR_WEIGHT>
156.1393

> <EXACT_MASS>
156.053492132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.315680930922305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-2.061685103802343

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.893788668422076

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3940572202301884

> <JCHEM_PKA_STRONGEST_BASIC>
6.741900819065868

> <JCHEM_POLAR_SURFACE_AREA>
86.21

> <JCHEM_REFRACTIVITY>
36.4015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(imidazol-5-yl)lactic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253418 (2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid)

HMDB0253418
     RDKit          3D
2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.8858    1.5120   -1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    0.8883   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    0.7868   -1.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    0.2937    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -0.3291    1.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   -0.7167    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -0.3779    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -1.3890    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -0.8216   -0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    0.5068   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    0.7488    0.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    0.3757   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    1.1418    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -0.3802    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -1.6000    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.1598    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -2.4474    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    1.2752   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    1.6926    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  8 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0253418 (2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid)

HEADER    PROTEIN                                 06-NOV-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-NOV-12         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -1.608   3.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.608   6.700   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
CONECT    1    4    5                                                       
CONECT    2    4    7                                                       
CONECT    3    7    8                                                       
CONECT    4    1    2    8                                                  
CONECT    5    1    6    9                                                  
CONECT    6    5   10   11                                                  
CONECT    7    2    3                                                       
CONECT    8    3    4                                                       
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0253418 (2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid)

COMPND    HMDB0253418
HETATM    1  O1  UNL     1      -0.886   1.512  -1.383  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.668   0.888  -0.639  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.972   0.787  -1.184  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.345   0.294   0.675  1.00  0.00           C  
HETATM    5  O3  UNL     1      -2.529  -0.329   1.146  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.292  -0.717   0.700  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.063  -0.378   0.308  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.028  -1.389   0.172  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.171  -0.822  -0.161  1.00  0.00           N  
HETATM   10  C6  UNL     1       3.027   0.507  -0.256  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.716   0.749   0.040  1.00  0.00           N  
HETATM   12  H1  UNL     1      -3.686   0.376  -0.615  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.198   1.142   1.397  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.435  -0.380   2.141  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.652  -1.600   0.086  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.269  -1.160   1.744  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.883  -2.447   0.311  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.742   1.275  -0.505  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.303   1.693   0.063  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5    6   13
CONECT    5   14
CONECT    6    7   15   16
CONECT    7    8    8   11
CONECT    8    9   17
CONECT    9   10   10
CONECT   10   11   18
CONECT   11   19
END
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SMILES for HMDB0253418 (2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid)

OC(CC1=CN=CN1)C(O)=O
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INCHI for HMDB0253418 (2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid)

InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-3-(1H-imidazol-5-yl)-propanoic acidChEBI
2-Hydroxy-3-[4-imidazolyl]-propanoateChEBI
alpha-Hydroxy-1H-imidazolepropanoic acidChEBI
Imidazole lactateChEBI
Imidazole lactic acidChEBI
2-Hydroxy-3-(1H-imidazol-5-yl)-propanoateGenerator
2-Hydroxy-3-[4-imidazolyl]-propanoic acidGenerator
a-Hydroxy-1H-imidazolepropanoateGenerator
a-Hydroxy-1H-imidazolepropanoic acidGenerator
alpha-Hydroxy-1H-imidazolepropanoateGenerator
Α-hydroxy-1H-imidazolepropanoateGenerator
Α-hydroxy-1H-imidazolepropanoic acidGenerator
3-(Imidazol-5-yl)lactateGenerator
Chemical FormulaC6H8N2O3
Average Molecular Weight156.1393
Monoisotopic Molecular Weight156.053492132
IUPAC Name2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid
Traditional Name3-(imidazol-5-yl)lactic acid
CAS Registry NumberNot Available
SMILES
OC(CC1=CN=CN1)C(O)=O
InChI Identifier
InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)
InChI KeyACZFBYCNAVEFLC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentImidazolyl carboxylic acids and derivatives
Alternative Parents
Substituents
  • Imidazolyl carboxylic acid derivative
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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-0.73ALOGPS
logP-2.1ChemAxon
logS-0.53ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)6.74ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.4 m³·mol⁻¹ChemAxon
Polarizability14.32 ųChemAxon
Number of Rings1ChemAxon
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]+125.07630932474
DeepCCS[M-H]-121.38730932474
DeepCCS[M-2H]-158.70330932474
DeepCCS[M+Na]+133.86130932474
AllCCS[M+H]+134.532859911
AllCCS[M+H-H2O]+130.132859911
AllCCS[M+NH4]+138.632859911
AllCCS[M+Na]+139.732859911
AllCCS[M-H]-129.032859911
AllCCS[M+Na-2H]-130.332859911
AllCCS[M+HCOO]-131.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.1317 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.31 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid483.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid321.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid37.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid201.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid101.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid301.1 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 Acid222.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)867.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid581.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid40.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid712.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid204.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid339.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate640.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA514.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water395.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acidOC(CC1=CN=CN1)C(O)=O3086.3Standard polar33892256
2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acidOC(CC1=CN=CN1)C(O)=O1487.9Standard non polar33892256
2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acidOC(CC1=CN=CN1)C(O)=O1860.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)O[Si](C)(C)C1830.0Semi standard non polar33892256
2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)O[Si](C)(C)C1767.3Standard non polar33892256
2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)O[Si](C)(C)C1999.9Standard polar33892256
2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2513.3Semi standard non polar33892256
2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2425.4Standard non polar33892256
2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2323.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9200000000-cc7c62e4442f402319cb2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 10V, Positive-QTOFsplash10-052r-0900000000-484edd35ea4dd5d294b42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 20V, Positive-QTOFsplash10-03ei-2900000000-0c0acef4d20cbdad74492019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 40V, Positive-QTOFsplash10-0fc3-9100000000-070a6017ac3924b318962019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 10V, Negative-QTOFsplash10-0a4i-1900000000-ebd9efa63828e9175ccc2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 20V, Negative-QTOFsplash10-0bu9-6900000000-3bcd9f442c0100f1ac092019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 40V, Negative-QTOFsplash10-053u-9100000000-8e015b6e5eff282b0e0e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 10V, Positive-QTOFsplash10-0bt9-0900000000-a4e1de6147071e0bc0da2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 20V, Positive-QTOFsplash10-03e9-8900000000-8b53b826eee85f9bfeb22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 40V, Positive-QTOFsplash10-00lu-9000000000-735ddfcc5357e52f1cc72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 10V, Negative-QTOFsplash10-0a4i-5900000000-bd676e3fea7267f8b5092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 20V, Negative-QTOFsplash10-0006-9000000000-63c81a73a778652b102d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 40V, Negative-QTOFsplash10-00kf-9000000000-38951cd0a20c5a1c4e332021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID771
KEGG Compound IDC05568
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27487
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 ]