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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:05:05 UTC

Update Date

2021-09-23 21:05:05 UTC

HMDB ID

HMDB0302841

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Description

Leucyl-phenylalanine, also known as (2s,3s)-(2-2h,3-2h)-leucine-(S)-phenylalanine or leu-phe, is a member of the class of compounds known as dipeptides. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Leucyl-phenylalanine is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Leucyl-phenylalanine can be found primarily in blood, feces, and urine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0302841
     RDKit          3D
LF
 42 42  0  0  0  0  0  0  0  0999 V2000
   -5.5422   -0.5805    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    0.0250    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -0.4355   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -0.3608    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    0.1563   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    1.5869   -0.6439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -0.2959   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -1.5225   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    0.6291    0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    0.1311    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    0.4984   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    0.0711   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.8785   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    0.4935    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693   -0.7500   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -1.5866   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -1.1827   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295    0.6386    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    1.4122    2.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    0.2599    2.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -1.6022    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169   -0.5495    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    0.0425    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    1.1208    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377   -1.1411   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7489    0.3989   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761   -0.9831   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    0.0693    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.4587    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -0.3385   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    1.9852    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    1.8775   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    1.6440   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -0.9783    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    1.6169   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    0.0961   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491    1.8799    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891    1.1487    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4031   -1.0643   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -2.5867   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -1.8610   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    0.6177    3.0107 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  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
M  END

  Mrv0541 02051311402D          

 20 20  0  0  0  0            999 V2000
    5.5583   -4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -5.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -3.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -3.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689   -3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -5.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -5.5736    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302841

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)

> <INCHI_KEY>
KFKWRHQBZQICHA-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O3

> <MOLECULAR_WEIGHT>
278.3468

> <EXACT_MASS>
278.16304258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.448927765667243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-4-methylpentanamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.46947635194879256

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.73726955127415

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9469115952661653

> <JCHEM_PKA_STRONGEST_BASIC>
8.432596068138574

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
76.08730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leu-phe

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302841
     RDKit          3D
LF
 42 42  0  0  0  0  0  0  0  0999 V2000
   -5.5422   -0.5805    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    0.0250    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -0.4355   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -0.3608    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    0.1563   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    1.5869   -0.6439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -0.2959   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -1.5225   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    0.6291    0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    0.1311    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    0.4984   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    0.0711   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.8785   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    0.4935    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693   -0.7500   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -1.5866   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -1.1827   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295    0.6386    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    1.4122    2.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    0.2599    2.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -1.6022    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169   -0.5495    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    0.0425    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    1.1208    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377   -1.1411   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7489    0.3989   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761   -0.9831   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    0.0693    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.4587    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -0.3385   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    1.9852    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    1.8775   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    1.6440   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -0.9783    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    1.6169   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    0.0961   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491    1.8799    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891    1.1487    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4031   -1.0643   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -2.5867   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -1.8610   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    0.6177    3.0107 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  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
M  END

HEADER    PROTEIN                                 05-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-FEB-13         0                                  
HETATM    1  N   UNK     0      10.375  -7.494   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       9.367  -8.658   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.871 -10.113   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.855  -8.367   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.351  -6.912   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.847  -9.531   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.327 -10.404   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.831  -7.785   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.888  -7.785   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.896  -6.621   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.408  -6.912   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.416  -5.748   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.929  -6.039   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.433  -7.494   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.425  -8.658   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.912  -8.367   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.392  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.904  -9.531   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      11.384 -10.404   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0302841
HETATM    1  C1  UNL     1      -5.542  -0.580   1.464  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.755   0.025   0.293  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.282  -0.435  -1.027  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.312  -0.361   0.528  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.389   0.156  -0.539  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.398   1.587  -0.644  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.012  -0.296  -0.180  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.789  -1.523  -0.039  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.051   0.629   0.006  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.386   0.131   0.359  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.288   0.498  -0.790  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.693   0.071  -0.608  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.635   0.878  -0.015  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.950   0.494   0.162  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.369  -0.750  -0.263  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.449  -1.587  -0.863  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.124  -1.183  -1.034  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.829   0.639   1.655  1.00  0.00           C  
HETATM   19  O2  UNL     1       1.107   1.412   2.325  1.00  0.00           O  
HETATM   20  O3  UNL     1       3.061   0.260   2.151  1.00  0.00           O  
HETATM   21  H1  UNL     1      -5.129  -1.602   1.601  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.617  -0.549   1.272  1.00  0.00           H  
HETATM   23  H3  UNL     1      -5.240   0.043   2.352  1.00  0.00           H  
HETATM   24  H4  UNL     1      -4.893   1.121   0.391  1.00  0.00           H  
HETATM   25  H5  UNL     1      -6.138  -1.141  -0.819  1.00  0.00           H  
HETATM   26  H6  UNL     1      -5.749   0.399  -1.611  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.576  -0.983  -1.648  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.009   0.069   1.502  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.184  -1.459   0.589  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.616  -0.339  -1.518  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.097   1.985   0.265  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.711   1.877  -1.364  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.123   1.644  -0.108  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.350  -0.978   0.428  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.305   1.617  -0.925  1.00  0.00           H  
HETATM   36  H16 UNL     1       1.894   0.096  -1.734  1.00  0.00           H  
HETATM   37  H17 UNL     1       4.349   1.880   0.341  1.00  0.00           H  
HETATM   38  H18 UNL     1       6.689   1.149   0.637  1.00  0.00           H  
HETATM   39  H19 UNL     1       7.403  -1.064  -0.129  1.00  0.00           H  
HETATM   40  H20 UNL     1       5.742  -2.587  -1.217  1.00  0.00           H  
HETATM   41  H21 UNL     1       3.427  -1.861  -1.508  1.00  0.00           H  
HETATM   42  H22 UNL     1       3.456   0.618   3.011  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25   26   27
CONECT    4    5   28   29
CONECT    5    6    7   30
CONECT    6   31   32
CONECT    7    8    8    9
CONECT    9   10   33
CONECT   10   11   18   34
CONECT   11   12   35   36
CONECT   12   13   13   17
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   41
CONECT   18   19   19   20
CONECT   20   42
END

HMDB0302841
     RDKit          3D
LF
 42 42  0  0  0  0  0  0  0  0999 V2000
   -5.5422   -0.5805    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    0.0250    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -0.4355   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -0.3608    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    0.1563   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    1.5869   -0.6439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -0.2959   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -1.5225   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    0.6291    0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    0.1311    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    0.4984   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    0.0711   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.8785   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    0.4935    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693   -0.7500   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -1.5866   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -1.1827   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295    0.6386    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    1.4122    2.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    0.2599    2.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -1.6022    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169   -0.5495    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    0.0425    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    1.1208    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377   -1.1411   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7489    0.3989   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761   -0.9831   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    0.0693    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.4587    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -0.3385   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    1.9852    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    1.8775   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    1.6440   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -0.9783    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    1.6169   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    0.0961   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491    1.8799    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891    1.1487    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4031   -1.0643   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -2.5867   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -1.8610   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    0.6177    3.0107 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  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-phenylpropanoate	Generator
2-(2-amino-4-Methyl-pentanoylamino)-3-phenyl-propionic acid	HMDB
DL-Leu-DL-phe	HMDB
DL-Leucyl-DL-phenylalanine	HMDB
Leu-phe	HMDB, MeSH
(2S,3S)-(2-2H,3-2H)-Leucine-(S)-phenylalanine	MeSH, HMDB
Leucylphenylalanine	MeSH, HMDB
Leucyl-phenylalanine	MeSH

Chemical Formula

C₁₅H₂₂N₂O₃

Average Molecular Weight

278.3468

Monoisotopic Molecular Weight

278.16304258

IUPAC Name

2-(2-amino-4-methylpentanamido)-3-phenylpropanoic acid

Traditional Name

leu-phe

CAS Registry Number

Not Available

SMILES

CC(C)CC(N)C(=O)NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)

InChI Key

KFKWRHQBZQICHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Primary aliphatic amine
Amine
Organic oxygen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Primary amine
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302841)

Food

Herb and spice

Herb

Parsley (FooDB: FOOD00131)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.62	ALOGPS
logP	-0.47	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	76.09 m³·mol⁻¹	ChemAxon
Polarizability	30.45 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	167.236	32859911
AllCCS	[M+H-H2O]+	164.058	32859911
AllCCS	[M+Na]+	171.023	32859911
AllCCS	[M+NH4]+	170.178	32859911
AllCCS	[M-H]-	168.146	32859911
AllCCS	[M+Na-2H]-	168.631	32859911
AllCCS	[M+HCOO]-	169.284	32859911
DeepCCS	[M+H]+	170.888	30932474
DeepCCS	[M-H]-	168.53	30932474
DeepCCS	[M-2H]-	201.416	30932474
DeepCCS	[M+Na]+	176.981	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
LF,2TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2238.6	Semi standard non polar	33892256
LF,2TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2272.4	Standard non polar	33892256
LF,2TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2844.9	Standard polar	33892256
LF,2TMS,isomer #2	CC(C)CC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2178.9	Semi standard non polar	33892256
LF,2TMS,isomer #2	CC(C)CC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2295.4	Standard non polar	33892256
LF,2TMS,isomer #2	CC(C)CC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3020.5	Standard polar	33892256
LF,2TMS,isomer #3	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2427.5	Semi standard non polar	33892256
LF,2TMS,isomer #3	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2356.0	Standard non polar	33892256
LF,2TMS,isomer #3	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3020.1	Standard polar	33892256
LF,2TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2286.1	Semi standard non polar	33892256
LF,2TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2323.2	Standard non polar	33892256
LF,2TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2910.1	Standard polar	33892256
LF,3TMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2383.5	Semi standard non polar	33892256
LF,3TMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2412.2	Standard non polar	33892256
LF,3TMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2750.0	Standard polar	33892256
LF,3TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2242.3	Semi standard non polar	33892256
LF,3TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2361.4	Standard non polar	33892256
LF,3TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2685.4	Standard polar	33892256
LF,3TMS,isomer #3	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2408.8	Semi standard non polar	33892256
LF,3TMS,isomer #3	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2455.9	Standard non polar	33892256
LF,3TMS,isomer #3	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2833.1	Standard polar	33892256
LF,4TMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2451.4	Semi standard non polar	33892256
LF,4TMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2502.6	Standard non polar	33892256
LF,4TMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2627.1	Standard polar	33892256
LF,2TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2690.8	Semi standard non polar	33892256
LF,2TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2657.8	Standard non polar	33892256
LF,2TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3044.9	Standard polar	33892256
LF,2TBDMS,isomer #2	CC(C)CC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2686.4	Semi standard non polar	33892256
LF,2TBDMS,isomer #2	CC(C)CC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2669.2	Standard non polar	33892256
LF,2TBDMS,isomer #2	CC(C)CC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3190.3	Standard polar	33892256
LF,2TBDMS,isomer #3	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2854.3	Semi standard non polar	33892256
LF,2TBDMS,isomer #3	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2713.1	Standard non polar	33892256
LF,2TBDMS,isomer #3	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3135.7	Standard polar	33892256
LF,2TBDMS,isomer #4	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2746.1	Semi standard non polar	33892256
LF,2TBDMS,isomer #4	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2686.1	Standard non polar	33892256
LF,2TBDMS,isomer #4	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3093.6	Standard polar	33892256
LF,3TBDMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)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	3049.2	Semi standard non polar	33892256
LF,3TBDMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)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	2932.1	Standard non polar	33892256
LF,3TBDMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)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	2997.6	Standard polar	33892256
LF,3TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2910.0	Semi standard non polar	33892256
LF,3TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2902.0	Standard non polar	33892256
LF,3TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2998.8	Standard polar	33892256
LF,3TBDMS,isomer #3	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)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	3104.9	Semi standard non polar	33892256
LF,3TBDMS,isomer #3	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)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	2955.6	Standard non polar	33892256
LF,3TBDMS,isomer #3	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)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	3070.7	Standard polar	33892256
LF,4TBDMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3295.0	Semi standard non polar	33892256
LF,4TBDMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3180.7	Standard non polar	33892256
LF,4TBDMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2979.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - LF GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9310000000-15dd6f988bef32c5fd9f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LF GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9802000000-e98314a508d8cf2c0fbc	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LF 10V, Positive-QTOF	splash10-03g0-6590000000-f79c97eca1893180f10f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LF 20V, Positive-QTOF	splash10-014i-9820000000-23ff4bd10549975ba7dc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LF 40V, Positive-QTOF	splash10-0006-9100000000-dcbd17d8b7a8c7564f35	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LF 10V, Negative-QTOF	splash10-004i-0390000000-46108bc3cc4e91c13e67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LF 20V, Negative-QTOF	splash10-03g0-2950000000-1dac6a7faa8e7177dbb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LF 40V, Negative-QTOF	splash10-044i-9700000000-2e92f8b62483f878d480	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LF 10V, Positive-QTOF	splash10-004i-2290000000-f9bca613c3c1be686d24	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LF 20V, Positive-QTOF	splash10-01b9-9500000000-16f4fa13fb6fd1c29466	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LF 40V, Positive-QTOF	splash10-00r6-9300000000-5405f9dacb771654c6e4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LF 10V, Negative-QTOF	splash10-004i-0490000000-7cc05c14e81ff1ef01bf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LF 20V, Negative-QTOF	splash10-01ow-3900000000-9d5faab5a1caafb3e88f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LF 40V, Negative-QTOF	splash10-0006-9800000000-22caa12917c8a9286006	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006480

KNApSAcK ID

Not Available

Chemspider ID

227629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for LF (HMDB0302841)

MOL for HMDB0302841 (LF)

3D MOL for HMDB0302841 (LF)

3D SDF for HMDB0302841 (LF)

3D-SDF for HMDB0302841 (LF)

PDB for HMDB0302841 (LF)

3D PDB for HMDB0302841 (LF)

SMILES for HMDB0302841 (LF)

INCHI for HMDB0302841 (LF)

Structure for HMDB0302841 (LF)

3D Structure for HMDB0302841 (LF)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra