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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 02:41:26 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062501

Secondary Accession Numbers

HMDB62501

Metabolite Identification

Common Name

N-Acetyl-serylaspartic acid

Description

N-Acetyl-serylaspartic acid, also known as N-acetyl-serylaspartate, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. N-Acetyl-serylaspartic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0062501
     RDKit          3D
N-Acetyl-serylaspartic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.8262   -0.9637   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546   -0.2013   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    0.6305   -1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -0.3902   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.3707    0.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3733    1.2111    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.4087    2.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -0.5035   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -1.7565   -0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.0982   -0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -0.7127   -0.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0905   -0.3222   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    1.0699   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    1.4017   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    2.0129   -2.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -0.5450    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    0.2009    2.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.1941    1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -1.5801   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6754   -0.2558   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723   -1.6748   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -1.0958    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    1.0583   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    1.8796    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    1.7954    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    0.5649    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    1.1264    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -1.7716   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4980   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -1.0370   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    2.8723   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -2.1993    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  6
  6 24  1  0
  6 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  6
 12 29  1  0
 12 30  1  0
 15 31  1  0
 18 32  1  0
M  END

      
  Mrv1652305261918372D          

 18 17  0  0  0  0            999 V2000
 2501.2707 2500.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.2707 2501.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9833 2501.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6980 2501.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9833 2502.3570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.2707 2502.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5563 2502.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6980 2502.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5542 2499.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8397 2500.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1250 2499.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8397 2501.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9853 2499.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7001 2500.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9853 2499.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4119 2502.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4109 2501.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.1269 2502.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062501

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O7/c1-4(13)10-6(3-12)8(16)11-5(9(17)18)2-7(14)15/h5-6,12H,2-3H2,1H3,(H,10,13)(H,11,16)(H,14,15)(H,17,18)/t5-,6-/m0/s1

> <INCHI_KEY>
GFPWFSOXDSNMDC-WDSKDSINSA-N

> <FORMULA>
C9H14N2O7

> <MOLECULAR_WEIGHT>
262.218

> <EXACT_MASS>
262.080100799

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.38968247383747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-acetamido-3-hydroxypropanamido]butanedioic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-2.985105585666666

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.29471517516677

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.423857331976046

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0060866329466114

> <JCHEM_POLAR_SURFACE_AREA>
153.03

> <JCHEM_REFRACTIVITY>
54.817600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-acetamido-3-hydroxypropanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062501
     RDKit          3D
N-Acetyl-serylaspartic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.8262   -0.9637   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546   -0.2013   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    0.6305   -1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -0.3902   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.3707    0.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3733    1.2111    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.4087    2.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -0.5035   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -1.7565   -0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.0982   -0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -0.7127   -0.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0905   -0.3222   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    1.0699   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    1.4017   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    2.0129   -2.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -0.5450    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    0.2009    2.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.1941    1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -1.5801   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6754   -0.2558   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723   -1.6748   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -1.0958    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    1.0583   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    1.8796    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    1.7954    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    0.5649    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    1.1264    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -1.7716   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4980   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -1.0370   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    2.8723   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -2.1993    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  6
  6 24  1  0
  6 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  6
 12 29  1  0
 12 30  1  0
 15 31  1  0
 18 32  1  0
M  END

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0    4669.0394667.214   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4669.0394668.754   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4670.3694669.526   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4671.7034668.754   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4670.3694671.066   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4669.0394671.835   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    4667.7054671.066   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0    4671.7034671.835   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    4667.7014666.446   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4666.3674667.214   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    4665.0334666.446   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    4666.3674668.754   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    4670.3734666.446   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4671.7074667.214   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4670.3734664.906   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    4673.0364671.063   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    4673.0344669.523   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    4674.3704671.831   0.000  0.00  0.00           C+0
CONECT    1    2    9   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5   16                                                       
CONECT    9    1   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    1   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    8   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0062501
HETATM    1  C1  UNL     1      -4.826  -0.964  -1.170  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.555  -0.201  -1.072  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.294   0.631  -1.973  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.645  -0.390  -0.001  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.419   0.371   0.059  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.373   1.211   1.297  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.447   0.409   2.443  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.227  -0.503  -0.057  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.321  -1.757  -0.195  1.00  0.00           O  
HETATM   10  N2  UNL     1       1.055   0.098  -0.010  1.00  0.00           N  
HETATM   11  C6  UNL     1       2.253  -0.713  -0.120  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.091  -0.322  -1.310  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.547   1.070  -1.267  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.480   1.402  -0.495  1.00  0.00           O  
HETATM   15  O5  UNL     1       2.942   2.013  -2.082  1.00  0.00           O  
HETATM   16  C9  UNL     1       3.036  -0.545   1.126  1.00  0.00           C  
HETATM   17  O6  UNL     1       2.633   0.201   2.054  1.00  0.00           O  
HETATM   18  O7  UNL     1       4.244  -1.194   1.338  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.951  -1.580  -0.239  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.675  -0.256  -1.311  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.772  -1.675  -2.017  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.899  -1.096   0.733  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.380   1.058  -0.812  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.268   1.880   1.291  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.424   1.795   1.316  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.295   0.565   2.954  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.156   1.126   0.105  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.962  -1.772  -0.247  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.500  -0.498  -2.232  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.949  -1.037  -1.342  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.561   2.872  -1.664  1.00  0.00           H  
HETATM   32  H14 UNL     1       4.364  -2.199   1.202  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    4
CONECT    4    5   22
CONECT    5    6    8   23
CONECT    6    7   24   25
CONECT    7   26
CONECT    8    9    9   10
CONECT   10   11   27
CONECT   11   12   16   28
CONECT   12   13   29   30
CONECT   13   14   14   15
CONECT   15   31
CONECT   16   17   17   18
CONECT   18   32
END

HMDB0062501
     RDKit          3D
N-Acetyl-serylaspartic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.8262   -0.9637   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546   -0.2013   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    0.6305   -1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -0.3902   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.3707    0.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3733    1.2111    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.4087    2.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -0.5035   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -1.7565   -0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.0982   -0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -0.7127   -0.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0905   -0.3222   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    1.0699   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    1.4017   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    2.0129   -2.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -0.5450    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    0.2009    2.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.1941    1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -1.5801   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6754   -0.2558   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723   -1.6748   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -1.0958    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    1.0583   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    1.8796    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    1.7954    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    0.5649    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    1.1264    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -1.7716   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4980   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -1.0370   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    2.8723   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -2.1993    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  6
  6 24  1  0
  6 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  6
 12 29  1  0
 12 30  1  0
 15 31  1  0
 18 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Acetyl-serylaspartate	Generator
N-Acetyl-L-seryl-L-aspartate	HMDB
N-Acetyl-L-seryl-L-aspartic acid	HMDB
N-Acetyl-serinyl-aspartate	HMDB
N-Acetyl-serinyl-aspartic acid	HMDB
N-Acetyl-serinylaspartate	HMDB
N-Acetyl-serinylaspartic acid	HMDB
N-Acetyl-seryl-aspartate	HMDB
N-Acetyl-seryl-aspartic acid	HMDB
N-Acetyl-serylaspartic acid	HMDB

Chemical Formula

C₉H₁₄N₂O₇

Average Molecular Weight

262.218

Monoisotopic Molecular Weight

262.080100799

IUPAC Name

(2S)-2-[(2S)-2-acetamido-3-hydroxypropanamido]butanedioic acid

Traditional Name

(2S)-2-[(2S)-2-acetamido-3-hydroxypropanamido]butanedioic acid

CAS Registry Number

127103-06-4

SMILES

CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H14N2O7/c1-4(13)10-6(3-12)8(16)11-5(9(17)18)2-7(14)15/h5-6,12H,2-3H2,1H3,(H,10,13)(H,11,16)(H,14,15)(H,17,18)/t5-,6-/m0/s1

InChI Key

GFPWFSOXDSNMDC-WDSKDSINSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Aspartic acid or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty acid
Dicarboxylic acid or derivatives
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
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	644 g/l	ALOGPS
LogP	-0.95	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.7	ALOGPS
logP	-3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.03 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	54.82 m³·mol⁻¹	ChemAxon
Polarizability	23.39 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
DeepCCS	[M+H]+	156.033	30932474
DeepCCS	[M-H]-	153.637	30932474
DeepCCS	[M-2H]-	186.522	30932474
DeepCCS	[M+Na]+	162.049	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-serylaspartic acid	CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O	3730.6	Standard polar	33892256
N-Acetyl-serylaspartic acid	CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O	2027.6	Standard non polar	33892256
N-Acetyl-serylaspartic acid	CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O	2509.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-serylaspartic acid,1TMS,isomer #1	CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	2130.4	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,1TMS,isomer #2	CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2208.6	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,1TMS,isomer #3	CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2163.7	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,1TMS,isomer #4	CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2220.9	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,1TMS,isomer #5	CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2199.2	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #1	CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2197.1	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #10	CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2186.0	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #2	CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2168.6	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #3	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2221.7	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #4	CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2193.0	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #5	CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2234.9	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #6	CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2242.4	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #7	CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2214.3	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #8	CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2224.4	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #9	CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2221.9	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #1	CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2230.3	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #10	CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2232.7	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #2	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2248.5	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #3	CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2243.2	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #4	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2253.9	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #5	CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2258.7	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #6	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2254.1	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #7	CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2250.4	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #8	CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2255.8	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #9	CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2214.6	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #1	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2265.6	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #1	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2347.6	Standard non polar	33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #1	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2817.3	Standard polar	33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #2	CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2276.9	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #2	CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2339.1	Standard non polar	33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #2	CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2821.6	Standard polar	33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #3	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2276.0	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #3	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2407.9	Standard non polar	33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #3	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2837.7	Standard polar	33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #4	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2296.7	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #4	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2377.9	Standard non polar	33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #4	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2753.2	Standard polar	33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #5	CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2254.5	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #5	CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2361.9	Standard non polar	33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #5	CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2757.2	Standard polar	33892256
N-Acetyl-serylaspartic acid,5TMS,isomer #1	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2317.0	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,5TMS,isomer #1	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2408.6	Standard non polar	33892256
N-Acetyl-serylaspartic acid,5TMS,isomer #1	CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2561.9	Standard polar	33892256
N-Acetyl-serylaspartic acid,1TBDMS,isomer #1	CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	2366.1	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,1TBDMS,isomer #2	CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2461.5	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,1TBDMS,isomer #3	CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2415.2	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,1TBDMS,isomer #4	CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2449.2	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,1TBDMS,isomer #5	CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2456.8	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #1	CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2636.7	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #10	CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2662.4	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #2	CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2605.9	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #3	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2667.4	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #4	CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2659.8	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #5	CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2678.9	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #6	CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2719.1	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #7	CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2701.4	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #8	CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2688.1	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #9	CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2692.7	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #1	CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2901.0	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #10	CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2902.2	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #2	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2937.4	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #3	CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2912.5	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #4	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2914.9	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #5	CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2905.2	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #6	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2898.6	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #7	CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2940.9	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #8	CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2935.3	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #9	CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2913.9	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #1	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3146.7	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #1	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3046.9	Standard non polar	33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #1	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3159.1	Standard polar	33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #2	CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3136.2	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #2	CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3035.6	Standard non polar	33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #2	CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3161.2	Standard polar	33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #3	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3128.7	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #3	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3084.9	Standard non polar	33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #3	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3168.8	Standard polar	33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #4	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3127.4	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #4	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3067.0	Standard non polar	33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #4	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3121.4	Standard polar	33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #5	CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3117.7	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #5	CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3075.7	Standard non polar	33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #5	CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3113.8	Standard polar	33892256
N-Acetyl-serylaspartic acid,5TBDMS,isomer #1	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3344.4	Semi standard non polar	33892256
N-Acetyl-serylaspartic acid,5TBDMS,isomer #1	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3245.9	Standard non polar	33892256
N-Acetyl-serylaspartic acid,5TBDMS,isomer #1	CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3085.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-serylaspartic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - N-Acetyl-serylaspartic acid 10V, Positive-QTOF	splash10-03e9-0590000000-aac8f5a54220796df4fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-serylaspartic acid 20V, Positive-QTOF	splash10-0gx9-8910000000-2f21f8f0e11415e3502f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-serylaspartic acid 40V, Positive-QTOF	splash10-01vw-9200000000-4b6b3cbb5135bd3eac13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-serylaspartic acid 10V, Negative-QTOF	splash10-03ec-3960000000-709c786d6bd3a8bbb14b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-serylaspartic acid 20V, Negative-QTOF	splash10-052r-9700000000-7203741f1661541ba8fe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-serylaspartic acid 40V, Negative-QTOF	splash10-0a4r-9100000000-b8be58d22579ce25b658	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14752828

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 N-Acetyl-serylaspartic acid (HMDB0062501)

MOL for HMDB0062501 (N-Acetyl-serylaspartic acid)

3D MOL for HMDB0062501 (N-Acetyl-serylaspartic acid)

3D SDF for HMDB0062501 (N-Acetyl-serylaspartic acid)

3D-SDF for HMDB0062501 (N-Acetyl-serylaspartic acid)

PDB for HMDB0062501 (N-Acetyl-serylaspartic acid)

3D PDB for HMDB0062501 (N-Acetyl-serylaspartic acid)

SMILES for HMDB0062501 (N-Acetyl-serylaspartic acid)

INCHI for HMDB0062501 (N-Acetyl-serylaspartic acid)

Structure for HMDB0062501 (N-Acetyl-serylaspartic acid)

3D Structure for HMDB0062501 (N-Acetyl-serylaspartic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra