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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:07:22 UTC

Update Date

2021-09-26 23:10:18 UTC

HMDB ID

HMDB0255476

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine

Description

2-amino-3-{4-[(2,2-dimethylpropanoyl)oxy]-3-hydroxyphenyl}propanoic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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-{4-[(2,2-dimethylpropanoyl)oxy]-3-hydroxyphenyl}propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-3-(3-hydroxy-4-pivaloyloxyphenyl)alanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine 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

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

HMDB0255476
     RDKit          3D
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.5032   -1.1232   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -0.2371   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    1.1056   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -0.8326    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -0.1336   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -0.7670   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.6214    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    0.7152    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.6977   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.7717   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.8678    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.9196    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    0.1147   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    0.2801   -0.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -1.3117   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156   -2.1652   -0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -1.7600   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -0.1083    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -0.1563    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -1.1420    1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -2.1322   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4447   -0.6917   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -1.2282   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4783    1.0773   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104    1.4055    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    1.9231   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -1.6712    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435   -1.2073    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650   -0.0775    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    2.3883   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    2.5428   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555    0.6208    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    1.9777    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    0.5907   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    1.1604   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637    0.3333    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -2.6899   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -0.8458    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -1.8330    2.4914 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 19  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
M  END


  Mrv1652309112117072D          

 20 20  0  0  0  0            999 V2000
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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    2.0625    0.0000 O   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    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
    1.4289   -1.6500    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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255476

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C(=O)OC1=C(O)C=C(CC(N)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO5/c1-14(2,3)13(19)20-11-5-4-8(7-10(11)16)6-9(15)12(17)18/h4-5,7,9,16H,6,15H2,1-3H3,(H,17,18)

> <INCHI_KEY>
YEWQCSYEZLTGNS-UHFFFAOYSA-N

> <FORMULA>
C14H19NO5

> <MOLECULAR_WEIGHT>
281.308

> <EXACT_MASS>
281.126322716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.11533737039662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-{4-[(2,2-dimethylpropanoyl)oxy]-3-hydroxyphenyl}propanoic acid

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
0.5682244206090071

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.222059560999835

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3571021740318598

> <JCHEM_PKA_STRONGEST_BASIC>
9.353031042273884

> <JCHEM_POLAR_SURFACE_AREA>
109.85000000000001

> <JCHEM_REFRACTIVITY>
71.93200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{4-[(2,2-dimethylpropanoyl)oxy]-3-hydroxyphenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255476
     RDKit          3D
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.5032   -1.1232   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -0.2371   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    1.1056   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -0.8326    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -0.1336   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -0.7670   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.6214    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    0.7152    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.6977   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.7717   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.8678    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.9196    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    0.1147   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    0.2801   -0.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -1.3117   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156   -2.1652   -0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -1.7600   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -0.1083    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -0.1563    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -1.1420    1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -2.1322   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4447   -0.6917   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -1.2282   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4783    1.0773   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104    1.4055    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    1.9231   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -1.6712    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435   -1.2073    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650   -0.0775    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    2.3883   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    2.5428   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555    0.6208    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    1.9777    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    0.5907   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    1.1604   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637    0.3333    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -2.6899   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -0.8458    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -1.8330    2.4914 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 19  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.540   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15                                                            
CONECT   20    9                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0255476
HETATM    1  C1  UNL     1      -4.503  -1.123  -1.400  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.972  -0.237  -0.323  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.643   1.106  -0.387  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.315  -0.833   1.049  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.485  -0.134  -0.357  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.848  -0.767  -1.241  1.00  0.00           O  
HETATM    7  O2  UNL     1      -1.758   0.621   0.531  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.365   0.715   0.495  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.265   1.698  -0.251  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.653   1.772  -0.271  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.437   0.868   0.451  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.903   0.920   0.453  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.560   0.115  -0.634  1.00  0.00           C  
HETATM   14  N1  UNL     1       5.987   0.280  -0.479  1.00  0.00           N  
HETATM   15  C12 UNL     1       4.218  -1.312  -0.603  1.00  0.00           C  
HETATM   16  O3  UNL     1       5.116  -2.165  -0.442  1.00  0.00           O  
HETATM   17  O4  UNL     1       2.905  -1.760  -0.749  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.815  -0.108   1.193  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.446  -0.156   1.193  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.183  -1.142   1.942  1.00  0.00           O  
HETATM   21  H1  UNL     1      -4.732  -2.132  -0.957  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.445  -0.692  -1.802  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.814  -1.228  -2.264  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.478   1.077  -1.120  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.110   1.406   0.585  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.964   1.923  -0.713  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.611  -1.671   1.293  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.343  -1.207   1.077  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.165  -0.077   1.857  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.359   2.388  -0.804  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.137   2.543  -0.857  1.00  0.00           H  
HETATM   32  H12 UNL     1       4.255   0.621   1.459  1.00  0.00           H  
HETATM   33  H13 UNL     1       4.213   1.978   0.306  1.00  0.00           H  
HETATM   34  H14 UNL     1       4.253   0.591  -1.601  1.00  0.00           H  
HETATM   35  H15 UNL     1       6.332   1.160  -0.912  1.00  0.00           H  
HETATM   36  H16 UNL     1       6.264   0.333   0.538  1.00  0.00           H  
HETATM   37  H17 UNL     1       2.668  -2.690  -1.042  1.00  0.00           H  
HETATM   38  H18 UNL     1       2.375  -0.846   1.782  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.295  -1.833   2.491  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4    5
CONECT    3   24   25   26
CONECT    4   27   28   29
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9    9   19
CONECT    9   10   30
CONECT   10   11   11   31
CONECT   11   12   18
CONECT   12   13   32   33
CONECT   13   14   15   34
CONECT   14   35   36
CONECT   15   16   16   17
CONECT   17   37
CONECT   18   19   19   38
CONECT   19   20
CONECT   20   39
END

HMDB0255476
     RDKit          3D
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.5032   -1.1232   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -0.2371   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    1.1056   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -0.8326    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -0.1336   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -0.7670   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.6214    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    0.7152    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.6977   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.7717   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.8678    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.9196    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    0.1147   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    0.2801   -0.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -1.3117   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156   -2.1652   -0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -1.7600   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -0.1083    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -0.1563    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -1.1420    1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -2.1322   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4447   -0.6917   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -1.2282   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4783    1.0773   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104    1.4055    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    1.9231   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -1.6712    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435   -1.2073    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650   -0.0775    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    2.3883   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    2.5428   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555    0.6208    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    1.9777    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    0.5907   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    1.1604   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637    0.3333    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -2.6899   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -0.8458    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -1.8330    2.4914 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 19  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-3-{4-[(2,2-dimethylpropanoyl)oxy]-3-hydroxyphenyl}propanoate	Generator

Chemical Formula

C₁₄H₁₉NO₅

Average Molecular Weight

281.308

Monoisotopic Molecular Weight

281.126322716

IUPAC Name

2-amino-3-{4-[(2,2-dimethylpropanoyl)oxy]-3-hydroxyphenyl}propanoic acid

Traditional Name

2-amino-3-{4-[(2,2-dimethylpropanoyl)oxy]-3-hydroxyphenyl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(C)C(=O)OC1=C(O)C=C(CC(N)C(O)=O)C=C1

InChI Identifier

InChI=1S/C14H19NO5/c1-14(2,3)13(19)20-11-5-4-8(7-10(11)16)6-9(15)12(17)18/h4-5,7,9,16H,6,15H2,1-3H3,(H,17,18)

InChI Key

YEWQCSYEZLTGNS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
Phenol ester
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Carboxylic acid ester
Amino acid
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	-0.49	ALOGPS
logP	0.57	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	1.36	ChemAxon
pKa (Strongest Basic)	9.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.85 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	71.93 m³·mol⁻¹	ChemAxon
Polarizability	29.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	170.597	30932474
DeepCCS	[M-H]-	168.239	30932474
DeepCCS	[M-2H]-	201.125	30932474
DeepCCS	[M+Na]+	176.69	30932474
AllCCS	[M+H]+	164.0	32859911
AllCCS	[M+H-H2O]+	160.8	32859911
AllCCS	[M+NH4]+	167.0	32859911
AllCCS	[M+Na]+	167.8	32859911
AllCCS	[M-H]-	167.4	32859911
AllCCS	[M+Na-2H]-	167.7	32859911
AllCCS	[M+HCOO]-	168.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine	CC(C)(C)C(=O)OC1=C(O)C=C(CC(N)C(O)=O)C=C1	3328.4	Standard polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine	CC(C)(C)C(=O)OC1=C(O)C=C(CC(N)C(O)=O)C=C1	2267.6	Standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine	CC(C)(C)C(=O)OC1=C(O)C=C(CC(N)C(O)=O)C=C1	2299.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TMS,isomer #1	CC(C)(C)C(=O)OC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2270.4	Semi standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TMS,isomer #1	CC(C)(C)C(=O)OC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2339.1	Standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TMS,isomer #1	CC(C)(C)C(=O)OC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2516.0	Standard polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TMS,isomer #2	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2415.2	Semi standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TMS,isomer #2	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2420.5	Standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TMS,isomer #2	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2688.6	Standard polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TMS,isomer #3	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2387.3	Semi standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TMS,isomer #3	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2449.2	Standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TMS,isomer #3	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2645.3	Standard polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,4TMS,isomer #1	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2480.7	Semi standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,4TMS,isomer #1	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2441.1	Standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,4TMS,isomer #1	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2463.4	Standard polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TBDMS,isomer #1	CC(C)(C)C(=O)OC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2951.6	Semi standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TBDMS,isomer #1	CC(C)(C)C(=O)OC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2899.5	Standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TBDMS,isomer #1	CC(C)(C)C(=O)OC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2864.3	Standard polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TBDMS,isomer #2	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3123.5	Semi standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TBDMS,isomer #2	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2948.3	Standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TBDMS,isomer #2	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2932.3	Standard polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TBDMS,isomer #3	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	3115.2	Semi standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TBDMS,isomer #3	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	2999.3	Standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,3TBDMS,isomer #3	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	2897.4	Standard polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,4TBDMS,isomer #1	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3357.1	Semi standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,4TBDMS,isomer #1	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3134.8	Standard non polar	33892256
L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,4TBDMS,isomer #1	CC(C)(C)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2864.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfs-4900000000-d85ae440292dc4cb85a3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14587909

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14756452

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

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 ]

Showing metabocard for L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine (HMDB0255476)

MOL for HMDB0255476 (L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine)

3D MOL for HMDB0255476 (L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine)

3D SDF for HMDB0255476 (L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine)

3D-SDF for HMDB0255476 (L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine)

PDB for HMDB0255476 (L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine)

3D PDB for HMDB0255476 (L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine)

SMILES for HMDB0255476 (L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine)

INCHI for HMDB0255476 (L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine)

Structure for HMDB0255476 (L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine)

3D Structure for HMDB0255476 (L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra