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Showing metabocard for 4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid (HMDB0258056)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:14:24 UTC
Update Date2021-09-26 23:14:43 UTC
HMDB IDHMDB0258056
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid
Description4-(2-aminopropyl)-1H-imidazole-1-carboxylic acid belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group. Based on a literature review very few articles have been published on 4-(2-aminopropyl)-1H-imidazole-1-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[(2r)-2-aminopropyl]imidazole-1-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic 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 HMDB0258056 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)


  Mrv1652309112121142D          

 12 12  0  0  0  0            999 V2000
   -0.1467    3.1768    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
    0.5678    1.9393    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
    1.2352    0.6294    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
    0.1553   -0.1553    0.0000 C   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
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
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3D MOL for HMDB0258056 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)

HMDB0258056
     RDKit          3D
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.0294    0.0461    1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.5838    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    0.3398   -0.7875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.1928    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.2286   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -0.3282   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    0.2427   -0.9921 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -0.0884   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437    0.5036   -2.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912   -1.0941   -0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    1.1809   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    1.1751   -1.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386    0.8338    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861   -0.2681    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -0.8168    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    1.6736    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989   -0.5606   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    1.1471   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -1.2622    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -0.0793    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -1.1353    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743   -1.0388    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    1.8460   -2.4023 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0258056 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)


  Mrv1652309112121142D          

 12 12  0  0  0  0            999 V2000
   -0.1467    3.1768    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
    0.5678    1.9393    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
    1.2352    0.6294    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
    0.1553   -0.1553    0.0000 C   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
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258056

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)CC1=CN(C=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O2/c1-5(8)2-6-3-10(4-9-6)7(11)12/h3-5H,2,8H2,1H3,(H,11,12)

> <INCHI_KEY>
GLRQGTZENDHUNJ-UHFFFAOYSA-N

> <FORMULA>
C7H11N3O2

> <MOLECULAR_WEIGHT>
169.184

> <EXACT_MASS>
169.085126606

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.019771130566102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-aminopropyl)-1H-imidazole-1-carboxylic acid

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-2.754775331226821

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.378730918579029

> <JCHEM_PKA_STRONGEST_BASIC>
9.762849062398

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
42.206999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-aminopropyl)imidazole-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258056 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)

HMDB0258056
     RDKit          3D
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.0294    0.0461    1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.5838    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    0.3398   -0.7875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.1928    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.2286   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -0.3282   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    0.2427   -0.9921 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -0.0884   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437    0.5036   -2.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912   -1.0941   -0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    1.1809   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    1.1751   -1.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386    0.8338    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861   -0.2681    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -0.8168    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    1.6736    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989   -0.5606   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    1.1471   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -1.2622    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -0.0793    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -1.1353    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743   -1.0388    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    1.8460   -2.4023 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0258056 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)

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      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.267  -1.375   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -1.608   3.620   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0258056 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)

COMPND    HMDB0258056
HETATM    1  C1  UNL     1      -3.029   0.046   1.552  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.001   0.584   0.575  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.494   0.340  -0.788  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.738  -0.193   0.798  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.357   0.229  -0.093  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.619  -0.328  -0.087  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.403   0.243  -0.992  1.00  0.00           N  
HETATM    8  C6  UNL     1       3.772  -0.088  -1.256  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.444   0.504  -2.133  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.391  -1.094  -0.526  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.652   1.181  -1.598  1.00  0.00           C  
HETATM   12  N3  UNL     1       0.400   1.175  -1.050  1.00  0.00           N  
HETATM   13  H1  UNL     1      -3.739   0.834   1.872  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.486  -0.268   2.470  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.544  -0.817   1.103  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.877   1.674   0.744  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.999  -0.561  -0.758  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.108   1.147  -1.017  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.967  -1.262   0.642  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.471  -0.079   1.883  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.954  -1.135   0.569  1.00  0.00           H  
HETATM   22  H10 UNL     1       4.474  -1.039   0.494  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.988   1.846  -2.402  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18
CONECT    4    5   19   20
CONECT    5    6    6   12
CONECT    6    7   21
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   10   22
CONECT   11   12   12   23
END
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SMILES for HMDB0258056 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)

CC(N)CC1=CN(C=N1)C(O)=O
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INCHI for HMDB0258056 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)

InChI=1S/C7H11N3O2/c1-5(8)2-6-3-10(4-9-6)7(11)12/h3-5H,2,8H2,1H3,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(2-Aminopropyl)-1H-imidazole-1-carboxylateGenerator
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylateGenerator
Chemical FormulaC7H11N3O2
Average Molecular Weight169.184
Monoisotopic Molecular Weight169.085126606
IUPAC Name4-(2-aminopropyl)-1H-imidazole-1-carboxylic acid
Traditional Name4-(2-aminopropyl)imidazole-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(N)CC1=CN(C=N1)C(O)=O
InChI Identifier
InChI=1S/C7H11N3O2/c1-5(8)2-6-3-10(4-9-6)7(11)12/h3-5H,2,8H2,1H3,(H,11,12)
InChI KeyGLRQGTZENDHUNJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentCarbonylimidazoles
Alternative Parents
Substituents
  • Aralkylamine
  • Imidazole-1-carbonyl group
  • N-substituted imidazole
  • Heteroaromatic compound
  • Carbonic acid derivative
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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-2.6ALOGPS
logP-2.8ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)2.38ChemAxon
pKa (Strongest Basic)9.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area81.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.21 m³·mol⁻¹ChemAxon
Polarizability17.02 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]+132.87430932474
DeepCCS[M-H]-129.04430932474
DeepCCS[M-2H]-166.45530932474
DeepCCS[M+Na]+141.87730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acidCC(N)CC1=CN(C=N1)C(O)=O2813.8Standard polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acidCC(N)CC1=CN(C=N1)C(O)=O1625.9Standard non polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acidCC(N)CC1=CN(C=N1)C(O)=O1692.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,2TMS,isomer #1CC(CC1=CN(C(=O)O[Si](C)(C)C)C=N1)N[Si](C)(C)C1800.4Semi standard non polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,2TMS,isomer #1CC(CC1=CN(C(=O)O[Si](C)(C)C)C=N1)N[Si](C)(C)C1989.1Standard non polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,2TMS,isomer #1CC(CC1=CN(C(=O)O[Si](C)(C)C)C=N1)N[Si](C)(C)C2168.8Standard polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,2TMS,isomer #2CC(CC1=CN(C(=O)O)C=N1)N([Si](C)(C)C)[Si](C)(C)C1985.6Semi standard non polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,2TMS,isomer #2CC(CC1=CN(C(=O)O)C=N1)N([Si](C)(C)C)[Si](C)(C)C2118.7Standard non polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,2TMS,isomer #2CC(CC1=CN(C(=O)O)C=N1)N([Si](C)(C)C)[Si](C)(C)C2370.9Standard polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,3TMS,isomer #1CC(CC1=CN(C(=O)O[Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C1970.4Semi standard non polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,3TMS,isomer #1CC(CC1=CN(C(=O)O[Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C2078.7Standard non polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,3TMS,isomer #1CC(CC1=CN(C(=O)O[Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C2121.2Standard polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,2TBDMS,isomer #1CC(CC1=CN(C(=O)O[Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C2271.1Semi standard non polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,2TBDMS,isomer #1CC(CC1=CN(C(=O)O[Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C2359.5Standard non polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,2TBDMS,isomer #1CC(CC1=CN(C(=O)O[Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C2362.3Standard polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,2TBDMS,isomer #2CC(CC1=CN(C(=O)O)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2452.2Semi standard non polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,2TBDMS,isomer #2CC(CC1=CN(C(=O)O)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2511.3Standard non polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,2TBDMS,isomer #2CC(CC1=CN(C(=O)O)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2457.5Standard polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,3TBDMS,isomer #1CC(CC1=CN(C(=O)O[Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2628.8Semi standard non polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,3TBDMS,isomer #1CC(CC1=CN(C(=O)O[Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2671.5Standard non polar33892256
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid,3TBDMS,isomer #1CC(CC1=CN(C(=O)O[Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2420.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9600000000-c2c3e93112aea913161e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]