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Showing metabocard for alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID (HMDB0248356)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:39:27 UTC
Update Date2021-09-26 22:58:35 UTC
HMDB IDHMDB0248356
Secondary Accession NumbersNone
Metabolite Identification
Common Namealpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID
Descriptionalpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID, also known as a-amino-3-hydroxy-5-methyl-4-isoxazolepropionate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC 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 HMDB0248356 (alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID)


  Mrv1652309112103392D          

 13 13  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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    2.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248356 (alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID)

HMDB0248356
     RDKit          3D
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.6501   -0.8301   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -0.1091   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996    0.3536    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    0.9330    1.7510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    0.8560    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    1.3362    1.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    0.1952    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -0.1549   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    0.1530   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    1.5747   -0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -0.6926    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -0.1904    1.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -2.0648    0.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -0.1508   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -1.2816   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -1.5866   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    1.3652    2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    0.4082   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -1.2312   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -0.0310   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    1.6474    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    2.1053   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -2.6046    1.1328 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  7  2  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0248356 (alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID)


  Mrv1652309112103392D          

 13 13  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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    2.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248356

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CC(N)C(O)=O)C(=O)NO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)

> <INCHI_KEY>
UUDAMDVQRQNNHZ-UHFFFAOYSA-N

> <FORMULA>
C7H10N2O4

> <MOLECULAR_WEIGHT>
186.167

> <EXACT_MASS>
186.06405681

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.856912059861997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(5-methyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-3.439435347419573

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.904787470607092

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8960031733699436

> <JCHEM_PKA_STRONGEST_BASIC>
9.361770081195143

> <JCHEM_POLAR_SURFACE_AREA>
101.64999999999999

> <JCHEM_REFRACTIVITY>
43.2702

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AMPA

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248356 (alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID)

HMDB0248356
     RDKit          3D
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.6501   -0.8301   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -0.1091   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996    0.3536    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    0.9330    1.7510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    0.8560    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    1.3362    1.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    0.1952    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -0.1549   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    0.1530   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    1.5747   -0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -0.6926    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -0.1904    1.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -2.0648    0.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -0.1508   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -1.2816   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -1.5866   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    1.3652    2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    0.4082   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -1.2312   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -0.0310   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    1.6474    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    2.1053   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -2.6046    1.1328 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  7  2  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0248356 (alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC 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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.091   3.157   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.555   3.633   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.875   5.139   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.700   2.602   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.946   4.188   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    2                                                       
CONECT    8    3    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0248356 (alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID)

COMPND    HMDB0248356
HETATM    1  C1  UNL     1      -2.650  -0.830  -1.274  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.026  -0.109  -0.120  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.700   0.354   0.900  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.903   0.933   1.751  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.637   0.856   1.281  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.338   1.336   1.904  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.697   0.195   0.091  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.366  -0.155  -0.834  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.762   0.153  -0.435  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.952   1.575  -0.204  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.338  -0.693   0.606  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.976  -0.190   1.554  1.00  0.00           O  
HETATM   13  O4  UNL     1       2.202  -2.065   0.587  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.869  -0.151  -2.119  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.599  -1.282  -0.949  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.919  -1.587  -1.601  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.257   1.365   2.632  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.156   0.408  -1.794  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.254  -1.231  -1.162  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.381  -0.031  -1.383  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.756   1.647   0.483  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.201   2.105  -1.046  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.571  -2.605   1.133  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    7    7
CONECT    3    4
CONECT    4    5   17
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   18   19
CONECT    9   10   11   20
CONECT   10   21   22
CONECT   11   12   12   13
CONECT   13   23
END
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SMILES for HMDB0248356 (alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID)

CC1=C(CC(N)C(O)=O)C(=O)NO1
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INCHI for HMDB0248356 (alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID)

InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
a-AMINO-3-hydroxy-5-methyl-4-isoxazolepropionateGenerator
a-AMINO-3-hydroxy-5-methyl-4-isoxazolepropionic acidGenerator
alpha-AMINO-3-hydroxy-5-methyl-4-isoxazolepropionateGenerator
Α-amino-3-hydroxy-5-methyl-4-isoxazolepropionateGenerator
Α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acidGenerator
AMPA, (+-)-isomerHMDB
AMPA, (R)-isomerHMDB
AMPA, (R)-isomer, monohydrobromideHMDB
AMPA, (S)-isomerHMDB
AMPA, (S)-isomer, monohydrobromideHMDB
alpha Amino 3 hydroxy 5 methyl 4 isoxazolepropionic acidHMDB
Chemical FormulaC7H10N2O4
Average Molecular Weight186.167
Monoisotopic Molecular Weight186.06405681
IUPAC Name2-amino-3-(5-methyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)propanoic acid
Traditional NameAMPA
CAS Registry NumberNot Available
SMILES
CC1=C(CC(N)C(O)=O)C(=O)NO1
InChI Identifier
InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)
InChI KeyUUDAMDVQRQNNHZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Aralkylamine
  • Azole
  • Isoxazole
  • Heteroaromatic compound
  • Amino acid
  • Lactam
  • Carboxylic acid
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • 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-2.7ALOGPS
logP-3.4ChemAxon
logS-0.79ALOGPS
pKa (Strongest Acidic)1.9ChemAxon
pKa (Strongest Basic)9.36ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area101.65 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.27 m³·mol⁻¹ChemAxon
Polarizability16.86 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]+141.64230932474
DeepCCS[M-H]-139.24930932474
DeepCCS[M-2H]-174.45730932474
DeepCCS[M+Na]+149.28630932474
AllCCS[M+H]+140.632859911
AllCCS[M+H-H2O]+136.432859911
AllCCS[M+NH4]+144.432859911
AllCCS[M+Na]+145.532859911
AllCCS[M-H]-136.432859911
AllCCS[M+Na-2H]-137.332859911
AllCCS[M+HCOO]-138.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.797 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.09 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid420.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid275.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid64.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid167.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid44.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid279.7 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 Acid226.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)693.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid569.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid646.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid171.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid189.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate601.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA475.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water333.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACIDCC1=C(CC(N)C(O)=O)C(=O)NO12569.2Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACIDCC1=C(CC(N)C(O)=O)C(=O)NO11614.3Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACIDCC1=C(CC(N)C(O)=O)C(=O)NO12100.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TMS,isomer #1CC1=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[NH]O11906.6Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TMS,isomer #1CC1=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[NH]O11877.1Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TMS,isomer #1CC1=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[NH]O12490.6Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TMS,isomer #2CC1=C(CC(N)C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)O11903.6Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TMS,isomer #2CC1=C(CC(N)C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)O11897.5Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TMS,isomer #2CC1=C(CC(N)C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)O12611.3Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TMS,isomer #3CC1=C(CC(N[Si](C)(C)C)C(=O)O)C(=O)N([Si](C)(C)C)O11937.5Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TMS,isomer #3CC1=C(CC(N[Si](C)(C)C)C(=O)O)C(=O)N([Si](C)(C)C)O11932.5Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TMS,isomer #3CC1=C(CC(N[Si](C)(C)C)C(=O)O)C(=O)N([Si](C)(C)C)O12555.7Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TMS,isomer #4CC1=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]O12028.6Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TMS,isomer #4CC1=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]O12008.0Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TMS,isomer #4CC1=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]O12666.5Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TMS,isomer #1CC1=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)O11973.3Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TMS,isomer #1CC1=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)O11972.5Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TMS,isomer #1CC1=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)O12184.2Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TMS,isomer #2CC1=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]O12092.6Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TMS,isomer #2CC1=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]O12028.7Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TMS,isomer #2CC1=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]O12346.0Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TMS,isomer #3CC1=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)O12110.2Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TMS,isomer #3CC1=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)O12086.4Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TMS,isomer #3CC1=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)O12359.1Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,4TMS,isomer #1CC1=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)O12167.0Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,4TMS,isomer #1CC1=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)O12110.1Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,4TMS,isomer #1CC1=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)O12121.1Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TBDMS,isomer #1CC1=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)[NH]O12347.1Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TBDMS,isomer #1CC1=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)[NH]O12308.5Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TBDMS,isomer #1CC1=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)[NH]O12605.3Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TBDMS,isomer #2CC1=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)O12355.7Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TBDMS,isomer #2CC1=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)O12321.0Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TBDMS,isomer #2CC1=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)O12680.4Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TBDMS,isomer #3CC1=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)O12388.8Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TBDMS,isomer #3CC1=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)O12347.7Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TBDMS,isomer #3CC1=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)O12644.6Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TBDMS,isomer #4CC1=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]O12503.7Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TBDMS,isomer #4CC1=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]O12404.1Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,2TBDMS,isomer #4CC1=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]O12715.0Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TBDMS,isomer #1CC1=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)O12575.7Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TBDMS,isomer #1CC1=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)O12582.8Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TBDMS,isomer #1CC1=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)O12535.9Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TBDMS,isomer #2CC1=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]O12740.0Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TBDMS,isomer #2CC1=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]O12645.1Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TBDMS,isomer #2CC1=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]O12612.3Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TBDMS,isomer #3CC1=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)O12788.0Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TBDMS,isomer #3CC1=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)O12661.5Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,3TBDMS,isomer #3CC1=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)O12618.9Standard polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,4TBDMS,isomer #1CC1=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)O12965.8Semi standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,4TBDMS,isomer #1CC1=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)O12876.1Standard non polar33892256
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,4TBDMS,isomer #1CC1=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)O12564.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-7900000000-dfc6a8ece7d7ac0d39362021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID 10V, Positive-QTOFsplash10-000i-0900000000-f10dfd22d553e76bf9372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID 20V, Positive-QTOFsplash10-03dl-6900000000-c49bf3ec49388e3de9182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID 40V, Positive-QTOFsplash10-0hfx-9200000000-8d68214c3f90c996a0062021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID 10V, Negative-QTOFsplash10-000i-0900000000-589c8df0bdd9c724c9f82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID 20V, Negative-QTOFsplash10-03k9-5900000000-d8deb9a29f4050ec2df22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID 40V, Negative-QTOFsplash10-0006-9100000000-73ab8a289bc9d2771afd2021-10-12Wishart 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 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 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 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 NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1184
KEGG Compound IDC13672
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1221
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 ]