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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:28:34 UTC

Update Date

2021-09-24 12:28:34 UTC

HMDB ID

HMDB0304795

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ala-Phe-Ala

Description

2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)propanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)propanoic acid.

Structure

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

HMDB0304795
     RDKit          3D
Ala-Phe-Ala
 43 43  0  0  0  0  0  0  0  0999 V2000
   -4.5184   -1.9450   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -2.5687    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -3.9100   -0.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -1.7422   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -1.5617   -1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -1.1728    0.7755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -0.3596    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -1.2952   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.6474   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -0.4292    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    0.1723   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    0.5726   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    0.3631   -2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -0.2395   -1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    0.4499    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -0.0904    2.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    1.7345    1.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    2.5330    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855    2.6083   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    3.9261    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    4.2231    1.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    4.8896   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035   -2.5542    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -1.8423   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   -0.9286    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -2.5508    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -4.1485   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -4.1045   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -2.3893   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.2677   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.8928   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -2.0071    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -0.7284    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    0.3431    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    1.0429   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    0.6816   -3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -0.4077   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    0.2225    3.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    2.1441   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    3.6850   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    2.0933   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    2.2262   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    5.3370    0.0280 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
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 14  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
M  END


  Mrv1652304032019052D          

 22 22  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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
    1.4289    0.0000    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
    1.4289    0.8250    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  4  0  0  0
 17 14  2  0  0  0  0
 18 12  1  4  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304795

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O4/c1-9(16)13(19)18-12(8-11-6-4-3-5-7-11)14(20)17-10(2)15(21)22/h3-7,9-10,12H,8,16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)

> <INCHI_KEY>
XRUJOVRWNMBAAA-UHFFFAOYSA-N

> <FORMULA>
C15H21N3O4

> <MOLECULAR_WEIGHT>
307.35

> <EXACT_MASS>
307.153206168

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.76289611487544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)propanoic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-1.0158136132236208

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.962518210641252

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.329482006447691

> <JCHEM_PKA_STRONGEST_BASIC>
9.569632605247163

> <JCHEM_POLAR_SURFACE_AREA>
128.5

> <JCHEM_REFRACTIVITY>
80.75450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304795
     RDKit          3D
Ala-Phe-Ala
 43 43  0  0  0  0  0  0  0  0999 V2000
   -4.5184   -1.9450   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -2.5687    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -3.9100   -0.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -1.7422   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -1.5617   -1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -1.1728    0.7755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -0.3596    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -1.2952   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.6474   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -0.4292    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    0.1723   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    0.5726   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    0.3631   -2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -0.2395   -1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    0.4499    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -0.0904    2.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    1.7345    1.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    2.5330    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855    2.6083   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    3.9261    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    4.2231    1.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    4.8896   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035   -2.5542    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -1.8423   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   -0.9286    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -2.5508    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -4.1485   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -4.1045   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -2.3893   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.2677   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.8928   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -2.0071    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -0.7284    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    0.3431    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    1.0429   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    0.6816   -3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -0.4077   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    0.2225    3.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    2.1441   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    3.6850   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    2.0933   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    2.2262   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    5.3370    0.0280 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
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 14  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   9.240   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8   11   12                                                       
CONECT    9    1   13   16                                                  
CONECT   10    2   15   17                                                  
CONECT   11    6    7    8                                                  
CONECT   12    8   14   18                                                  
CONECT   13    9   18   19                                                  
CONECT   14   12   17   20                                                  
CONECT   15   10   21   22                                                  
CONECT   16    9                                                            
CONECT   17   10   14                                                       
CONECT   18   12   13                                                       
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   15                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0304795
HETATM    1  C1  UNL     1      -4.518  -1.945  -0.121  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.250  -2.569   0.417  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.069  -3.910  -0.081  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.104  -1.742  -0.067  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.850  -1.562  -1.414  1.00  0.00           O  
HETATM    6  N2  UNL     1      -1.318  -1.173   0.775  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.190  -0.360   0.355  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.867  -1.295  -0.141  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.091  -0.647  -0.612  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.099  -0.429   0.304  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.292   0.172  -0.033  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.486   0.573  -1.338  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.492   0.363  -2.265  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.308  -0.240  -1.908  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.221   0.450   1.507  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.656  -0.090   2.711  1.00  0.00           O  
HETATM   17  N3  UNL     1       0.192   1.734   1.444  1.00  0.00           N  
HETATM   18  C13 UNL     1      -0.211   2.533   0.336  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.786   2.608  -0.779  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.565   3.926   0.780  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.477   4.223   1.985  1.00  0.00           O  
HETATM   22  O4  UNL     1      -0.986   4.890  -0.118  1.00  0.00           O  
HETATM   23  H1  UNL     1      -5.404  -2.554   0.093  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.406  -1.842  -1.217  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.590  -0.929   0.317  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.310  -2.551   1.523  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.760  -4.148  -0.810  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.090  -4.105  -0.343  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.721  -2.389  -2.007  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.508   0.268  -0.481  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.433  -1.893  -0.965  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.128  -2.007   0.668  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.995  -0.728   1.353  1.00  0.00           H  
HETATM   34  H12 UNL     1       5.088   0.343   0.697  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.430   1.043  -1.580  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.655   0.682  -3.287  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.519  -0.408  -2.636  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.524   0.222   3.129  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.180   2.144  -0.096  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.923   3.685  -1.092  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.451   2.093  -1.703  1.00  0.00           H  
HETATM   42  H20 UNL     1       1.769   2.226  -0.414  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.899   5.337   0.028  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27   28
CONECT    4    5    6    6
CONECT    5   29
CONECT    6    7
CONECT    7    8   15   30
CONECT    8    9   31   32
CONECT    9   10   10   14
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   37
CONECT   15   16   17   17
CONECT   16   38
CONECT   17   18
CONECT   18   19   20   39
CONECT   19   40   41   42
CONECT   20   21   21   22
CONECT   22   43
END

HMDB0304795
     RDKit          3D
Ala-Phe-Ala
 43 43  0  0  0  0  0  0  0  0999 V2000
   -4.5184   -1.9450   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -2.5687    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -3.9100   -0.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -1.7422   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -1.5617   -1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -1.1728    0.7755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -0.3596    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -1.2952   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.6474   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -0.4292    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    0.1723   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    0.5726   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    0.3631   -2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -0.2395   -1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    0.4499    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -0.0904    2.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    1.7345    1.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    2.5330    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855    2.6083   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    3.9261    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    4.2231    1.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    4.8896   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035   -2.5542    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -1.8423   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   -0.9286    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -2.5508    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -4.1485   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -4.1045   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -2.3893   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.2677   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.8928   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -2.0071    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -0.7284    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    0.3431    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    1.0429   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    0.6816   -3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -0.4077   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    0.2225    3.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    2.1441   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    3.6850   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    2.0933   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    2.2262   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    5.3370    0.0280 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
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 14  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)propanoate	Generator

Chemical Formula

C₁₅H₂₁N₃O₄

Average Molecular Weight

307.35

Monoisotopic Molecular Weight

307.153206168

IUPAC Name

2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)propanoic acid

Traditional Name

2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H21N3O4/c1-9(16)13(19)18-12(8-11-6-4-3-5-7-11)14(20)17-10(2)15(21)22/h3-7,9-10,12H,8,16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)

InChI Key

XRUJOVRWNMBAAA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	-1.7	ALOGPS
logP	-1	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.5 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	80.75 m³·mol⁻¹	ChemAxon
Polarizability	31.76 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]+	173.985	32859911
AllCCS	[M+H-H2O]+	170.952	32859911
AllCCS	[M+Na]+	177.596	32859911
AllCCS	[M+NH4]+	176.791	32859911
AllCCS	[M-H]-	172.226	32859911
AllCCS	[M+Na-2H]-	172.581	32859911
AllCCS	[M+HCOO]-	173.094	32859911
DeepCCS	[M+H]+	170.476	30932474
DeepCCS	[M-H]-	168.118	30932474
DeepCCS	[M-2H]-	201.004	30932474
DeepCCS	[M+Na]+	176.569	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ala-Phe-Ala,4TMS,isomer #1	CC(N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2454.1	Semi standard non polar	33892256
Ala-Phe-Ala,4TMS,isomer #1	CC(N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2393.8	Standard non polar	33892256
Ala-Phe-Ala,4TMS,isomer #1	CC(N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3066.6	Standard polar	33892256
Ala-Phe-Ala,4TMS,isomer #2	CC(N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2620.7	Semi standard non polar	33892256
Ala-Phe-Ala,4TMS,isomer #2	CC(N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2499.2	Standard non polar	33892256
Ala-Phe-Ala,4TMS,isomer #2	CC(N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3313.6	Standard polar	33892256
Ala-Phe-Ala,4TMS,isomer #3	CC(N=C(O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2612.4	Semi standard non polar	33892256
Ala-Phe-Ala,4TMS,isomer #3	CC(N=C(O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2568.7	Standard non polar	33892256
Ala-Phe-Ala,4TMS,isomer #3	CC(N=C(O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3302.3	Standard polar	33892256
Ala-Phe-Ala,4TMS,isomer #4	CC(N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N=C(O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2641.0	Semi standard non polar	33892256
Ala-Phe-Ala,4TMS,isomer #4	CC(N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N=C(O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2560.5	Standard non polar	33892256
Ala-Phe-Ala,4TMS,isomer #4	CC(N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N=C(O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3276.2	Standard polar	33892256
Ala-Phe-Ala,5TMS,isomer #1	CC(N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2661.2	Semi standard non polar	33892256
Ala-Phe-Ala,5TMS,isomer #1	CC(N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2533.8	Standard non polar	33892256
Ala-Phe-Ala,5TMS,isomer #1	CC(N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2973.4	Standard polar	33892256
Ala-Phe-Ala,4TBDMS,isomer #1	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3152.6	Semi standard non polar	33892256
Ala-Phe-Ala,4TBDMS,isomer #1	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3005.6	Standard non polar	33892256
Ala-Phe-Ala,4TBDMS,isomer #1	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3371.8	Standard polar	33892256
Ala-Phe-Ala,4TBDMS,isomer #2	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3463.8	Semi standard non polar	33892256
Ala-Phe-Ala,4TBDMS,isomer #2	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3094.3	Standard non polar	33892256
Ala-Phe-Ala,4TBDMS,isomer #2	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3531.2	Standard polar	33892256
Ala-Phe-Ala,4TBDMS,isomer #3	CC(N=C(O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3449.7	Semi standard non polar	33892256
Ala-Phe-Ala,4TBDMS,isomer #3	CC(N=C(O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3214.5	Standard non polar	33892256
Ala-Phe-Ala,4TBDMS,isomer #3	CC(N=C(O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3558.8	Standard polar	33892256
Ala-Phe-Ala,4TBDMS,isomer #4	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N=C(O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3437.3	Semi standard non polar	33892256
Ala-Phe-Ala,4TBDMS,isomer #4	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N=C(O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3219.6	Standard non polar	33892256
Ala-Phe-Ala,4TBDMS,isomer #4	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N=C(O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3536.5	Standard polar	33892256
Ala-Phe-Ala,5TBDMS,isomer #1	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3597.0	Semi standard non polar	33892256
Ala-Phe-Ala,5TBDMS,isomer #1	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3281.9	Standard non polar	33892256
Ala-Phe-Ala,5TBDMS,isomer #1	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3323.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ala-Phe-Ala 10V, Positive-QTOF	splash10-000f-7293000000-2492c0b6746db26ca3a8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ala-Phe-Ala 20V, Positive-QTOF	splash10-0006-9210000000-8b51201cc5f42b16170f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ala-Phe-Ala 40V, Positive-QTOF	splash10-0006-9500000000-0a625c20fe6900af5152	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ala-Phe-Ala 10V, Negative-QTOF	splash10-0a4i-2069000000-4f028496ef7500845ad3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ala-Phe-Ala 20V, Negative-QTOF	splash10-000i-9381000000-7d99069089eeedc5874f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ala-Phe-Ala 40V, Negative-QTOF	splash10-0079-9300000000-04d9eee43a9142e37d09	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ala-Phe-Ala 10V, Positive-QTOF	splash10-0a4i-1498000000-9e36f5fb93893d7f747f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ala-Phe-Ala 20V, Positive-QTOF	splash10-006x-4911000000-a4cd8d9378e496848f9b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ala-Phe-Ala 40V, Positive-QTOF	splash10-00di-4900000000-ea6cac735870a673fba3	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ala-Phe-Ala 10V, Negative-QTOF	splash10-0a4r-2097000000-e108cd5b672493feeacc	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ala-Phe-Ala 20V, Negative-QTOF	splash10-000i-9420000000-3865b3e08ea2b0442668	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ala-Phe-Ala 40V, Negative-QTOF	splash10-0006-9500000000-d93707bbd5686aa4f337	2021-10-22	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

FDB098376

KNApSAcK ID

Not Available

Chemspider ID

16108738

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23080783

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 Ala-Phe-Ala (HMDB0304795)

MOL for HMDB0304795 (Ala-Phe-Ala)

3D MOL for HMDB0304795 (Ala-Phe-Ala)

3D SDF for HMDB0304795 (Ala-Phe-Ala)

3D-SDF for HMDB0304795 (Ala-Phe-Ala)

PDB for HMDB0304795 (Ala-Phe-Ala)

3D PDB for HMDB0304795 (Ala-Phe-Ala)

SMILES for HMDB0304795 (Ala-Phe-Ala)

INCHI for HMDB0304795 (Ala-Phe-Ala)

Structure for HMDB0304795 (Ala-Phe-Ala)

3D Structure for HMDB0304795 (Ala-Phe-Ala)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra