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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 21:07:57 UTC

Update Date

2021-09-24 21:07:57 UTC

HMDB ID

HMDB0304893

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pegvaliase-Pqpz

Description

Pegvaliase belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review very few articles have been published on Pegvaliase.

Structure

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

HMDB0304893
     RDKit          3D
Pegvaliase-Pqpz
 52 51  0  0  0  0  0  0  0  0999 V2000
    7.8719   -1.0927   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -1.0528   -2.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -0.0838   -2.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -0.2257   -1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -0.1526   -0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299   -0.2806    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    0.7829    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    0.6525    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -0.6450    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.7868    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    0.2170    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    1.1250    0.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    0.2183    2.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    1.1686    2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    1.1270    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154   -0.2665    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -0.4460   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954    0.4782   -0.7157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1158    0.3528    0.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528    0.2469   -2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498    0.3011   -3.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9987   -0.0407   -2.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1458   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7958   -1.7833   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   -1.5980   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377    0.9330   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212   -0.0468   -3.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.5861   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -1.1744   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.1664    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -1.3226    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    1.7627    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    0.7807   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    1.4789    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547    0.7749    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.8049   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -1.4863    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -0.7928    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -1.8350    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.5321    3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    2.1686    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    0.9637    3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    1.8931    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    1.4320    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -0.5035    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -0.9586    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321   -1.5042   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -0.2637   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    1.5336   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076   -0.0672   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8167    0.0039    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4103   -0.9224   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  6
 19 50  1  0
 19 51  1  0
 22 52  1  0
M  END


  Mrv1652310211602372D          

 22 21  0  0  1  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304893

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOCCCCCC(=O)NCCCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H30N2O5/c1-21-11-12-22-10-6-2-3-8-14(18)17-9-5-4-7-13(16)15(19)20/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1

> <INCHI_KEY>
NPOCDVAOUKODSQ-ZDUSSCGKSA-N

> <FORMULA>
C15H30N2O5

> <MOLECULAR_WEIGHT>
318.414

> <EXACT_MASS>
318.215472074

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.88928318286748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-[6-(2-methoxyethoxy)hexanamido]hexanoic acid

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-1.9604358672870472

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.889314319918956

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.242657712365842

> <JCHEM_PKA_STRONGEST_BASIC>
9.526530289714993

> <JCHEM_POLAR_SURFACE_AREA>
110.88

> <JCHEM_REFRACTIVITY>
83.40659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-6-[6-(2-methoxyethoxy)hexanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304893
     RDKit          3D
Pegvaliase-Pqpz
 52 51  0  0  0  0  0  0  0  0999 V2000
    7.8719   -1.0927   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -1.0528   -2.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -0.0838   -2.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -0.2257   -1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -0.1526   -0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299   -0.2806    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    0.7829    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    0.6525    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -0.6450    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.7868    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    0.2170    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    1.1250    0.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    0.2183    2.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    1.1686    2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    1.1270    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154   -0.2665    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -0.4460   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954    0.4782   -0.7157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1158    0.3528    0.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528    0.2469   -2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498    0.3011   -3.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9987   -0.0407   -2.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1458   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7958   -1.7833   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   -1.5980   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377    0.9330   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212   -0.0468   -3.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.5861   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -1.1744   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.1664    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -1.3226    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    1.7627    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    0.7807   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    1.4789    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547    0.7749    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.8049   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -1.4863    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -0.7928    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -1.8350    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.5321    3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    2.1686    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    0.9637    3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    1.8931    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    1.4320    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -0.5035    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -0.9586    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321   -1.5042   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -0.2637   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    1.5336   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076   -0.0672   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8167    0.0039    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4103   -0.9224   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  6
 19 50  1  0
 19 51  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.480  10.669   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      22.481  11.439   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      30.483  12.979   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      31.817  10.669   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      39.819   9.129   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      38.485  12.979   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0304893
HETATM    1  C1  UNL     1       7.872  -1.093  -1.190  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.425  -1.053  -2.478  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.487  -0.084  -2.713  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.238  -0.226  -1.895  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.511  -0.153  -0.555  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.430  -0.281   0.289  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.409   0.783   0.060  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.226   0.652   0.994  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.495  -0.645   0.855  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.321  -0.787   1.770  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.741   0.217   1.584  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.718   1.125   0.700  1.00  0.00           O  
HETATM   13  N1  UNL     1      -1.893   0.218   2.422  1.00  0.00           N  
HETATM   14  C10 UNL     1      -2.972   1.169   2.298  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.658   1.127   0.949  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.215  -0.267   0.773  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.928  -0.446  -0.536  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.095   0.478  -0.716  1.00  0.00           C  
HETATM   19  N2  UNL     1      -7.116   0.353   0.253  1.00  0.00           N  
HETATM   20  C15 UNL     1      -6.653   0.247  -2.068  1.00  0.00           C  
HETATM   21  O4  UNL     1      -5.950   0.301  -3.110  1.00  0.00           O  
HETATM   22  O5  UNL     1      -7.999  -0.041  -2.200  1.00  0.00           O  
HETATM   23  H1  UNL     1       8.314  -0.146  -0.810  1.00  0.00           H  
HETATM   24  H2  UNL     1       8.796  -1.783  -1.231  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.196  -1.598  -0.492  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.938   0.933  -2.513  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.221  -0.047  -3.813  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.551   0.586  -2.242  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.700  -1.174  -2.110  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.830  -0.166   1.330  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.010  -1.323   0.272  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.886   1.763   0.304  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.996   0.781  -0.971  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.545   1.479   0.741  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.655   0.775   2.029  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.155  -0.805  -0.205  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.185  -1.486   1.093  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.720  -0.793   2.814  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.076  -1.835   1.628  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.931  -0.532   3.168  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.519   2.169   2.493  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.693   0.964   3.126  1.00  0.00           H  
HETATM   43  H21 UNL     1      -4.460   1.893   0.992  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.957   1.432   0.177  1.00  0.00           H  
HETATM   45  H23 UNL     1      -4.823  -0.503   1.649  1.00  0.00           H  
HETATM   46  H24 UNL     1      -3.347  -0.959   0.771  1.00  0.00           H  
HETATM   47  H25 UNL     1      -5.232  -1.504  -0.609  1.00  0.00           H  
HETATM   48  H26 UNL     1      -4.192  -0.264  -1.346  1.00  0.00           H  
HETATM   49  H27 UNL     1      -5.709   1.534  -0.677  1.00  0.00           H  
HETATM   50  H28 UNL     1      -8.008  -0.067  -0.080  1.00  0.00           H  
HETATM   51  H29 UNL     1      -6.817   0.004   1.184  1.00  0.00           H  
HETATM   52  H30 UNL     1      -8.410  -0.922  -1.888  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   12   13
CONECT   13   14   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   20   49
CONECT   19   50   51
CONECT   20   21   21   22
CONECT   22   52
END

HMDB0304893
     RDKit          3D
Pegvaliase-Pqpz
 52 51  0  0  0  0  0  0  0  0999 V2000
    7.8719   -1.0927   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -1.0528   -2.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -0.0838   -2.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -0.2257   -1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -0.1526   -0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299   -0.2806    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    0.7829    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    0.6525    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -0.6450    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.7868    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    0.2170    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    1.1250    0.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    0.2183    2.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    1.1686    2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    1.1270    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154   -0.2665    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -0.4460   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954    0.4782   -0.7157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1158    0.3528    0.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528    0.2469   -2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498    0.3011   -3.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9987   -0.0407   -2.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1458   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7958   -1.7833   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   -1.5980   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377    0.9330   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212   -0.0468   -3.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.5861   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -1.1744   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.1664    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -1.3226    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    1.7627    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    0.7807   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    1.4789    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547    0.7749    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.8049   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -1.4863    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -0.7928    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -1.8350    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.5321    3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    2.1686    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    0.9637    3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    1.8931    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    1.4320    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -0.5035    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -0.9586    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321   -1.5042   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -0.2637   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    1.5336   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076   -0.0672   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8167    0.0039    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4103   -0.9224   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  6
 19 50  1  0
 19 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BMN-165	MeSH
Palynziq	MeSH

Chemical Formula

C₁₅H₃₀N₂O₅

Average Molecular Weight

318.414

Monoisotopic Molecular Weight

318.215472074

IUPAC Name

(2S)-2-amino-6-[6-(2-methoxyethoxy)hexanamido]hexanoic acid

Traditional Name

(2S)-2-amino-6-[6-(2-methoxyethoxy)hexanamido]hexanoic acid

CAS Registry Number

Not Available

SMILES

COCCOCCCCCC(=O)NCCCC[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C15H30N2O5/c1-21-11-12-22-10-6-2-3-8-14(18)17-9-5-4-7-13(16)15(19)20/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1

InChI Key

NPOCDVAOUKODSQ-ZDUSSCGKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	-1.3	ALOGPS
logP	-2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.24	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.88 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	83.41 m³·mol⁻¹	ChemAxon
Polarizability	36.89 Å³	ChemAxon
Number of Rings	0	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]+	175.499	32859911
AllCCS	[M+H-H2O]+	173.015	32859911
AllCCS	[M+Na]+	178.443	32859911
AllCCS	[M+NH4]+	177.788	32859911
AllCCS	[M-H]-	180.745	32859911
AllCCS	[M+Na-2H]-	181.555	32859911
AllCCS	[M+HCOO]-	182.575	32859911
DeepCCS	[M+H]+	179.366	30932474
DeepCCS	[M-H]-	176.89	30932474
DeepCCS	[M-2H]-	210.019	30932474
DeepCCS	[M+Na]+	186.375	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pegvaliase-Pqpz,2TMS,isomer #1	COCCOCCCCCC(=O)NCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2730.2	Semi standard non polar	33892256
Pegvaliase-Pqpz,2TMS,isomer #1	COCCOCCCCCC(=O)NCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2699.9	Standard non polar	33892256
Pegvaliase-Pqpz,2TMS,isomer #1	COCCOCCCCCC(=O)NCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3312.8	Standard polar	33892256
Pegvaliase-Pqpz,2TMS,isomer #2	COCCOCCCCCC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2622.8	Semi standard non polar	33892256
Pegvaliase-Pqpz,2TMS,isomer #2	COCCOCCCCCC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2625.6	Standard non polar	33892256
Pegvaliase-Pqpz,2TMS,isomer #2	COCCOCCCCCC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3933.6	Standard polar	33892256
Pegvaliase-Pqpz,2TMS,isomer #3	COCCOCCCCCC(=O)N(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2750.7	Semi standard non polar	33892256
Pegvaliase-Pqpz,2TMS,isomer #3	COCCOCCCCCC(=O)N(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2665.7	Standard non polar	33892256
Pegvaliase-Pqpz,2TMS,isomer #3	COCCOCCCCCC(=O)N(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3471.2	Standard polar	33892256
Pegvaliase-Pqpz,2TMS,isomer #4	COCCOCCCCCC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2885.4	Semi standard non polar	33892256
Pegvaliase-Pqpz,2TMS,isomer #4	COCCOCCCCCC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2710.5	Standard non polar	33892256
Pegvaliase-Pqpz,2TMS,isomer #4	COCCOCCCCCC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3460.0	Standard polar	33892256
Pegvaliase-Pqpz,3TMS,isomer #1	COCCOCCCCCC(=O)N(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2695.4	Semi standard non polar	33892256
Pegvaliase-Pqpz,3TMS,isomer #1	COCCOCCCCCC(=O)N(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2721.0	Standard non polar	33892256
Pegvaliase-Pqpz,3TMS,isomer #1	COCCOCCCCCC(=O)N(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3010.4	Standard polar	33892256
Pegvaliase-Pqpz,3TMS,isomer #2	COCCOCCCCCC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2899.4	Semi standard non polar	33892256
Pegvaliase-Pqpz,3TMS,isomer #2	COCCOCCCCCC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2753.0	Standard non polar	33892256
Pegvaliase-Pqpz,3TMS,isomer #2	COCCOCCCCCC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3052.6	Standard polar	33892256
Pegvaliase-Pqpz,3TMS,isomer #3	COCCOCCCCCC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2857.0	Semi standard non polar	33892256
Pegvaliase-Pqpz,3TMS,isomer #3	COCCOCCCCCC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2765.1	Standard non polar	33892256
Pegvaliase-Pqpz,3TMS,isomer #3	COCCOCCCCCC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3188.9	Standard polar	33892256
Pegvaliase-Pqpz,4TMS,isomer #1	COCCOCCCCCC(=O)N(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2894.8	Semi standard non polar	33892256
Pegvaliase-Pqpz,4TMS,isomer #1	COCCOCCCCCC(=O)N(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2771.1	Standard non polar	33892256
Pegvaliase-Pqpz,4TMS,isomer #1	COCCOCCCCCC(=O)N(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2853.4	Standard polar	33892256
Pegvaliase-Pqpz,2TBDMS,isomer #1	COCCOCCCCCC(=O)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3185.3	Semi standard non polar	33892256
Pegvaliase-Pqpz,2TBDMS,isomer #1	COCCOCCCCCC(=O)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3033.4	Standard non polar	33892256
Pegvaliase-Pqpz,2TBDMS,isomer #1	COCCOCCCCCC(=O)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3347.0	Standard polar	33892256
Pegvaliase-Pqpz,2TBDMS,isomer #2	COCCOCCCCCC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3105.2	Semi standard non polar	33892256
Pegvaliase-Pqpz,2TBDMS,isomer #2	COCCOCCCCCC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3001.2	Standard non polar	33892256
Pegvaliase-Pqpz,2TBDMS,isomer #2	COCCOCCCCCC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3832.7	Standard polar	33892256
Pegvaliase-Pqpz,2TBDMS,isomer #3	COCCOCCCCCC(=O)N(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3214.7	Semi standard non polar	33892256
Pegvaliase-Pqpz,2TBDMS,isomer #3	COCCOCCCCCC(=O)N(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3008.7	Standard non polar	33892256
Pegvaliase-Pqpz,2TBDMS,isomer #3	COCCOCCCCCC(=O)N(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3483.0	Standard polar	33892256
Pegvaliase-Pqpz,2TBDMS,isomer #4	COCCOCCCCCC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3346.2	Semi standard non polar	33892256
Pegvaliase-Pqpz,2TBDMS,isomer #4	COCCOCCCCCC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3040.6	Standard non polar	33892256
Pegvaliase-Pqpz,2TBDMS,isomer #4	COCCOCCCCCC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3446.8	Standard polar	33892256
Pegvaliase-Pqpz,3TBDMS,isomer #1	COCCOCCCCCC(=O)N(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3382.6	Semi standard non polar	33892256
Pegvaliase-Pqpz,3TBDMS,isomer #1	COCCOCCCCCC(=O)N(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3201.8	Standard non polar	33892256
Pegvaliase-Pqpz,3TBDMS,isomer #1	COCCOCCCCCC(=O)N(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3276.8	Standard polar	33892256
Pegvaliase-Pqpz,3TBDMS,isomer #2	COCCOCCCCCC(=O)NCCCC[C@@H](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	3572.1	Semi standard non polar	33892256
Pegvaliase-Pqpz,3TBDMS,isomer #2	COCCOCCCCCC(=O)NCCCC[C@@H](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	3238.1	Standard non polar	33892256
Pegvaliase-Pqpz,3TBDMS,isomer #2	COCCOCCCCCC(=O)NCCCC[C@@H](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	3265.5	Standard polar	33892256
Pegvaliase-Pqpz,3TBDMS,isomer #3	COCCOCCCCCC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3525.5	Semi standard non polar	33892256
Pegvaliase-Pqpz,3TBDMS,isomer #3	COCCOCCCCCC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3228.4	Standard non polar	33892256
Pegvaliase-Pqpz,3TBDMS,isomer #3	COCCOCCCCCC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3360.4	Standard polar	33892256
Pegvaliase-Pqpz,4TBDMS,isomer #1	COCCOCCCCCC(=O)N(CCCC[C@@H](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)[Si](C)(C)C(C)(C)C	3746.9	Semi standard non polar	33892256
Pegvaliase-Pqpz,4TBDMS,isomer #1	COCCOCCCCCC(=O)N(CCCC[C@@H](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)[Si](C)(C)C(C)(C)C	3393.8	Standard non polar	33892256
Pegvaliase-Pqpz,4TBDMS,isomer #1	COCCOCCCCCC(=O)N(CCCC[C@@H](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)[Si](C)(C)C(C)(C)C	3214.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pegvaliase-Pqpz GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-9230000000-a2a9db9b6277036d837b	2017-08-28	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 - Pegvaliase-Pqpz 10V, Positive-QTOF	splash10-006t-2954000000-deda854fbb15e01079e7	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pegvaliase-Pqpz 20V, Positive-QTOF	splash10-0002-7920000000-19e98041affb5e1a7855	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pegvaliase-Pqpz 40V, Positive-QTOF	splash10-000t-9400000000-4ca69c21c1c95019ba9b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pegvaliase-Pqpz 10V, Negative-QTOF	splash10-014i-2349000000-31c01c942e25ae7daf71	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pegvaliase-Pqpz 20V, Negative-QTOF	splash10-00p1-8954000000-0b3c3223402d1d04fe0b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pegvaliase-Pqpz 40V, Negative-QTOF	splash10-004l-9300000000-ba677a6a28fd13556deb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pegvaliase-Pqpz 10V, Positive-QTOF	splash10-014i-0129000000-a2e4a280cf5311e38f2b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pegvaliase-Pqpz 20V, Positive-QTOF	splash10-001m-1920000000-f7ea5ba4b33a465a66ee	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pegvaliase-Pqpz 40V, Positive-QTOF	splash10-001i-9200000000-897d3e61ac5826beee72	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pegvaliase-Pqpz 10V, Negative-QTOF	splash10-0a4i-1093000000-e38f015f7406e074cd05	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pegvaliase-Pqpz 20V, Negative-QTOF	splash10-052b-3981000000-ec26080b7e07ce346306	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pegvaliase-Pqpz 40V, Negative-QTOF	splash10-004m-2900000000-699511a500e31052f7fa	2021-10-11	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

DB12839

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58172730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86278362

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 Pegvaliase-Pqpz (HMDB0304893)

MOL for HMDB0304893 (Pegvaliase-Pqpz)

3D MOL for HMDB0304893 (Pegvaliase-Pqpz)

3D SDF for HMDB0304893 (Pegvaliase-Pqpz)

3D-SDF for HMDB0304893 (Pegvaliase-Pqpz)

PDB for HMDB0304893 (Pegvaliase-Pqpz)

3D PDB for HMDB0304893 (Pegvaliase-Pqpz)

SMILES for HMDB0304893 (Pegvaliase-Pqpz)

INCHI for HMDB0304893 (Pegvaliase-Pqpz)

Structure for HMDB0304893 (Pegvaliase-Pqpz)

3D Structure for HMDB0304893 (Pegvaliase-Pqpz)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra