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Showing metabocard for 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid (HMDB0246792)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:48:15 UTC
Update Date2021-09-26 22:56:05 UTC
HMDB IDHMDB0246792
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
Description2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid, also known as 5-fluoro-dopa or 3,4-dihydroxy-5-fluoro-DL-phenylalanine, belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)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 HMDB0246792 (2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid)


  Mrv1652309112101482D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
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3D MOL for HMDB0246792 (2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid)

HMDB0246792
     RDKit          3D
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.2162    0.1766    1.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -0.3090    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699    0.7891    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    0.4906    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -0.1180    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.4426    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -1.0520    1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -0.1740   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -0.5179   -1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    0.4241   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    0.6894   -2.9166 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    0.7542   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -0.6017   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -1.0638   -1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -0.3968   -1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -0.6544    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    0.6788    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -1.2166    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    1.0612    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    1.7164    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -0.3488    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -1.2467    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -0.3765   -2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    1.2235   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646    0.5148   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 12  4  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
  9 23  1  0
 12 24  1  0
 15 25  1  0
M  END
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3D SDF for HMDB0246792 (2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid)


  Mrv1652309112101482D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246792

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC(O)=C(O)C(F)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10FNO4/c10-5-1-4(2-6(11)9(14)15)3-7(12)8(5)13/h1,3,6,12-13H,2,11H2,(H,14,15)

> <INCHI_KEY>
HAAXTGIFJHNHSX-UHFFFAOYSA-N

> <FORMULA>
C9H10FNO4

> <MOLECULAR_WEIGHT>
215.18

> <EXACT_MASS>
215.059385969

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.180747079501387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-1.6496089602635247

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.343864236145079

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3352736103030702

> <JCHEM_PKA_STRONGEST_BASIC>
9.468452443995666

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
49.2945

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246792 (2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid)

HMDB0246792
     RDKit          3D
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.2162    0.1766    1.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -0.3090    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699    0.7891    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    0.4906    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -0.1180    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.4426    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -1.0520    1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -0.1740   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -0.5179   -1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    0.4241   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    0.6894   -2.9166 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    0.7542   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -0.6017   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -1.0638   -1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -0.3968   -1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -0.6544    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    0.6788    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -1.2166    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    1.0612    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    1.7164    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -0.3488    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -1.2467    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -0.3765   -2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    1.2235   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646    0.5148   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 12  4  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
  9 23  1  0
 12 24  1  0
 15 25  1  0
M  END
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PDB for HMDB0246792 (2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic 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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  F   UNK     0      -1.334  -0.770   0.000  0.00  0.00           F+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0246792 (2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid)

COMPND    HMDB0246792
HETATM    1  N1  UNL     1      -3.216   0.177   1.324  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.994  -0.309   0.660  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.970   0.789   0.739  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.319   0.491   0.128  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.283  -0.118   0.941  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.537  -0.443   0.471  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.461  -1.052   1.336  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.886  -0.174  -0.834  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.156  -0.518  -1.260  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.941   0.424  -1.636  1.00  0.00           C  
HETATM   11  F1  UNL     1       2.280   0.689  -2.917  1.00  0.00           F  
HETATM   12  C8  UNL     1       0.672   0.754  -1.166  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.382  -0.602  -0.740  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.522  -1.064  -1.531  1.00  0.00           O  
HETATM   15  O4  UNL     1      -3.654  -0.397  -1.246  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.762  -0.654   1.604  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.899   0.679   2.180  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.705  -1.217   1.198  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.805   1.061   1.803  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.404   1.716   0.273  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.056  -0.349   1.973  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.207  -1.247   2.283  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.524  -0.376  -2.171  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.047   1.224  -1.813  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.965   0.515  -1.599  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   13   18
CONECT    3    4   19   20
CONECT    4    5    5   12
CONECT    5    6   21
CONECT    6    7    8    8
CONECT    7   22
CONECT    8    9   10
CONECT    9   23
CONECT   10   11   12   12
CONECT   12   24
CONECT   13   14   14   15
CONECT   15   25
END
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SMILES for HMDB0246792 (2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid)

NC(CC1=CC(O)=C(O)C(F)=C1)C(O)=O
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INCHI for HMDB0246792 (2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid)

InChI=1S/C9H10FNO4/c10-5-1-4(2-6(11)9(14)15)3-7(12)8(5)13/h1,3,6,12-13H,2,11H2,(H,14,15)
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Synonyms
ValueSource
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoateGenerator
3,4-Dihydroxy-5-fluoro-DL-phenylalanineHMDB
3,4-Dihydroxy-5-fluorophenylalanineHMDB
5-Fluoro-dopaHMDB
5-FluorodopaHMDB
5-Fluorodopa hydrobromide, 18F-labeledHMDB
5-Fluorodopa hydrobromide, 18F-labeled, (DL)-isomerHMDB
5-Fluorodopa, 3-(18)F-labeledHMDB
5-Fluorodopa, 3-(18)F-labeled, (DL)-isomerHMDB
5-Fluorodopa, 3-(18)F-labeled, (L)-isomerHMDB
Chemical FormulaC9H10FNO4
Average Molecular Weight215.18
Monoisotopic Molecular Weight215.059385969
IUPAC Name2-amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
Traditional Name2-amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC1=CC(O)=C(O)C(F)=C1)C(O)=O
InChI Identifier
InChI=1S/C9H10FNO4/c10-5-1-4(2-6(11)9(14)15)3-7(12)8(5)13/h1,3,6,12-13H,2,11H2,(H,14,15)
InChI KeyHAAXTGIFJHNHSX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentTyrosine and derivatives
Alternative Parents
Substituents
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • 3-phenylpropanoic-acid
  • Alpha-amino acid
  • Amphetamine or derivatives
  • 3-fluorophenol
  • 2-halophenol
  • 2-fluorophenol
  • 3-halophenol
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Halobenzene
  • Fluorobenzene
  • Phenol
  • Aralkylamine
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organohalogen compound
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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-1.9ALOGPS
logP-1.6ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.34ChemAxon
pKa (Strongest Basic)9.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area103.78 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.29 m³·mol⁻¹ChemAxon
Polarizability19.18 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]+142.4530932474
DeepCCS[M-H]-140.09230932474
DeepCCS[M-2H]-174.67330932474
DeepCCS[M+Na]+150.23830932474
AllCCS[M+H]+147.732859911
AllCCS[M+H-H2O]+143.932859911
AllCCS[M+NH4]+151.132859911
AllCCS[M+Na]+152.132859911
AllCCS[M-H]-143.532859911
AllCCS[M+Na-2H]-144.032859911
AllCCS[M+HCOO]-144.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acidNC(CC1=CC(O)=C(O)C(F)=C1)C(O)=O3303.6Standard polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acidNC(CC1=CC(O)=C(O)C(F)=C1)C(O)=O1973.6Standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acidNC(CC1=CC(O)=C(O)C(F)=C1)C(O)=O1940.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TMS,isomer #1C[Si](C)(C)NC(CC1=CC(F)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C2079.2Semi standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TMS,isomer #1C[Si](C)(C)NC(CC1=CC(F)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C2086.8Standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TMS,isomer #1C[Si](C)(C)NC(CC1=CC(F)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C2117.4Standard polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC(F)=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2220.6Semi standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC(F)=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2170.6Standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC(F)=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2283.9Standard polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TMS,isomer #3C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC(F)=C1O[Si](C)(C)C2249.7Semi standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TMS,isomer #3C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC(F)=C1O[Si](C)(C)C2152.0Standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TMS,isomer #3C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC(F)=C1O[Si](C)(C)C2267.8Standard polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CC(O)=C(O[Si](C)(C)C)C(F)=C1)N([Si](C)(C)C)[Si](C)(C)C2244.6Semi standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CC(O)=C(O[Si](C)(C)C)C(F)=C1)N([Si](C)(C)C)[Si](C)(C)C2185.7Standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CC(O)=C(O[Si](C)(C)C)C(F)=C1)N([Si](C)(C)C)[Si](C)(C)C2233.6Standard polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC(F)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2314.6Semi standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC(F)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2197.6Standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC(F)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2131.7Standard polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC(F)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C2954.0Semi standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC(F)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C2812.1Standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC(F)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C2610.4Standard polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(F)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3094.8Semi standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(F)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2913.6Standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(F)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2671.1Standard polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(F)=C1O[Si](C)(C)C(C)(C)C3140.7Semi standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(F)=C1O[Si](C)(C)C(C)(C)C2865.3Standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(F)=C1O[Si](C)(C)C(C)(C)C2664.6Standard polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(F)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3111.6Semi standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(F)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2929.7Standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(F)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2637.6Standard polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(F)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3346.0Semi standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(F)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3077.3Standard non polar33892256
2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(F)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2671.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-3900000000-83fa65d0fab5ec287f362021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid 10V, Positive-QTOFsplash10-01b9-0980000000-6f77dc8f9c20c819333c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid 20V, Positive-QTOFsplash10-0fk9-0910000000-1328494e01ced9597c032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid 40V, Positive-QTOFsplash10-0g4m-9600000000-ffe36ea1507cb734db8e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid 10V, Negative-QTOFsplash10-03di-0090000000-e6de54339d6556b88dd52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid 20V, Negative-QTOFsplash10-03k9-2940000000-3083dec3d1c3fca30fc32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid 40V, Negative-QTOFsplash10-0229-8900000000-707f89a2218554988d492021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 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 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 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 NMR13C NMR Spectrum (1D, 700 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 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 ID108749
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound121901
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 ]