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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:35:30 UTC

Update Date

2022-09-22 17:44:25 UTC

HMDB ID

HMDB0255058

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Acetylcarnosine

Description

N-Acetylcarnosine belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review a significant number of articles have been published on N-Acetylcarnosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-acetylcarnosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Acetylcarnosine 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

HMDB0255058
     RDKit          3D
N-Acetylcarnosine
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.2478    2.5058    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624    1.1723   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993    1.1085   -1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -0.0396    0.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -1.3370   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -1.5243   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -1.3691   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.1106    1.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   -1.5033   -0.3887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -1.3553    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -0.2658    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    1.0526    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    1.5968   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    2.8233   -0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    3.0672    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    1.9727    1.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -2.6149    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   -3.5892   -0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -2.7297    1.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    2.4940    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    3.2527   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    2.8744   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.0654    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -2.1634    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -1.3860   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -0.8280   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -2.5476   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -1.7231   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -1.1279    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   -0.3078    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -0.6118   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    1.1651   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    3.9774    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    1.8757    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -2.8694    2.5056 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
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
M  END


  Mrv1652309112116352D          

 19 19  0  0  0  0            999 V2000
    2.8751   -4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -4.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552   -5.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354   -4.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -3.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -4.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -2.9725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760   -2.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0861   -2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6884   -2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4107   -2.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2548   -3.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361   -3.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8161   -4.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658   -4.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255058

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NCCC(=O)NC(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)

> <INCHI_KEY>
BKAYIFDRRZZKNF-UHFFFAOYSA-N

> <FORMULA>
C11H16N4O4

> <MOLECULAR_WEIGHT>
268.273

> <EXACT_MASS>
268.117155011

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.68198815820138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-acetamidopropanamido)-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-3.212802230713907

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.85443438342254

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6061761262114427

> <JCHEM_PKA_STRONGEST_BASIC>
6.7509798518152

> <JCHEM_POLAR_SURFACE_AREA>
124.17999999999999

> <JCHEM_REFRACTIVITY>
65.0057

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylcarnosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255058
     RDKit          3D
N-Acetylcarnosine
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.2478    2.5058    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624    1.1723   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993    1.1085   -1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -0.0396    0.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -1.3370   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -1.5243   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -1.3691   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.1106    1.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   -1.5033   -0.3887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -1.3553    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -0.2658    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    1.0526    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    1.5968   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    2.8233   -0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    3.0672    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    1.9727    1.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -2.6149    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   -3.5892   -0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -2.7297    1.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    2.4940    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    3.2527   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    2.8744   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.0654    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -2.1634    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -1.3860   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -0.8280   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -2.5476   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -1.7231   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -1.1279    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   -0.3078    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -0.6118   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    1.1651   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    3.9774    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    1.8757    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -2.8694    2.5056 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
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  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       5.367  -8.168   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.879  -8.459   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.383  -9.914   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.887  -7.295   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.399  -7.586   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.408  -6.422   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.920  -6.713   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.424  -8.168   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      12.928  -5.549   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.440  -5.840   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.448  -4.676   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.961  -4.967   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.085  -3.914   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      19.433  -4.658   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      19.142  -6.171   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      17.614  -6.361   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      14.944  -7.295   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.457  -7.586   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.936  -8.459   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0255058
HETATM    1  C1  UNL     1       3.248   2.506   0.032  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.062   1.172  -0.575  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.799   1.109  -1.801  1.00  0.00           O  
HETATM    4  N1  UNL     1       3.165  -0.040   0.150  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.985  -1.337  -0.435  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.608  -1.524  -1.036  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.540  -1.369  -0.043  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.825  -1.111   1.149  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.827  -1.503  -0.389  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.889  -1.355   0.568  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.867  -0.266   0.173  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.254   1.053   0.049  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.700   1.597  -1.081  1.00  0.00           C  
HETATM   14  N3  UNL     1      -1.250   2.823  -0.765  1.00  0.00           N  
HETATM   15  C10 UNL     1      -1.504   3.067   0.531  1.00  0.00           C  
HETATM   16  N4  UNL     1      -2.119   1.973   1.012  1.00  0.00           N  
HETATM   17  C11 UNL     1      -2.645  -2.615   0.656  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.314  -3.589  -0.045  1.00  0.00           O  
HETATM   19  O4  UNL     1      -3.718  -2.730   1.509  1.00  0.00           O  
HETATM   20  H1  UNL     1       3.154   2.494   1.144  1.00  0.00           H  
HETATM   21  H2  UNL     1       2.518   3.253  -0.381  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.281   2.874  -0.204  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.390   0.065   1.184  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.270  -2.163   0.219  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.697  -1.386  -1.310  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.521  -0.828  -1.891  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.538  -2.548  -1.511  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.067  -1.723  -1.403  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.437  -1.128   1.572  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.696  -0.308   0.932  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.343  -0.612  -0.784  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.617   1.165  -2.058  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.264   3.977   1.100  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.437   1.876   2.000  1.00  0.00           H  
HETATM   35  H16 UNL     1      -3.653  -2.869   2.506  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    8    9
CONECT    9   10   28
CONECT   10   11   17   29
CONECT   11   12   30   31
CONECT   12   13   13   16
CONECT   13   14   32
CONECT   14   15   15
CONECT   15   16   33
CONECT   16   34
CONECT   17   18   18   19
CONECT   19   35
END

HMDB0255058
     RDKit          3D
N-Acetylcarnosine
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.2478    2.5058    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624    1.1723   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993    1.1085   -1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -0.0396    0.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -1.3370   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -1.5243   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -1.3691   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.1106    1.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   -1.5033   -0.3887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -1.3553    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -0.2658    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    1.0526    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    1.5968   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    2.8233   -0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    3.0672    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    1.9727    1.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -2.6149    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   -3.5892   -0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -2.7297    1.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    2.4940    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    3.2527   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    2.8744   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.0654    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -2.1634    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -1.3860   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -0.8280   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -2.5476   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -1.7231   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -1.1279    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   -0.3078    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -0.6118   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    1.1651   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    3.9774    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    1.8757    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -2.8694    2.5056 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
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-({1-hydroxy-3-[(1-hydroxyethylidene)amino]propylidene}amino)-3-(1H-imidazol-5-yl)propanoate	HMDB

Chemical Formula

C₁₁H₁₆N₄O₄

Average Molecular Weight

268.273

Monoisotopic Molecular Weight

268.117155011

IUPAC Name

2-(3-acetamidopropanamido)-3-(1H-imidazol-5-yl)propanoic acid

Traditional Name

acetylcarnosine

CAS Registry Number

Not Available

SMILES

CC(=O)NCCC(=O)NC(CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)

InChI Key

BKAYIFDRRZZKNF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Histidine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Azole
Heteroaromatic compound
Imidazole
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-0.93	ALOGPS
logP	-3.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	6.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.18 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	65.01 m³·mol⁻¹	ChemAxon
Polarizability	26.68 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	153.922	30932474
DeepCCS	[M-H]-	151.564	30932474
DeepCCS	[M-2H]-	184.647	30932474
DeepCCS	[M+Na]+	160.015	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.3003 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.4 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	431.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	233.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	57.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	48.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	278.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	257.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	818.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	571.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	54.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	825.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	222.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	469.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	487.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	360.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylcarnosine	CC(=O)NCCC(=O)NC(CC1=CN=CN1)C(O)=O	3779.2	Standard polar	33892256
N-Acetylcarnosine	CC(=O)NCCC(=O)NC(CC1=CN=CN1)C(O)=O	2289.8	Standard non polar	33892256
N-Acetylcarnosine	CC(=O)NCCC(=O)NC(CC1=CN=CN1)C(O)=O	2844.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylcarnosine,2TMS,isomer #1	CC(=O)N(CCC(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2685.2	Semi standard non polar	33892256
N-Acetylcarnosine,2TMS,isomer #1	CC(=O)N(CCC(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2533.9	Standard non polar	33892256
N-Acetylcarnosine,2TMS,isomer #1	CC(=O)N(CCC(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3498.2	Standard polar	33892256
N-Acetylcarnosine,2TMS,isomer #2	CC(=O)NCCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2650.9	Semi standard non polar	33892256
N-Acetylcarnosine,2TMS,isomer #2	CC(=O)NCCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2502.5	Standard non polar	33892256
N-Acetylcarnosine,2TMS,isomer #2	CC(=O)NCCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3506.2	Standard polar	33892256
N-Acetylcarnosine,2TMS,isomer #3	CC(=O)NCCC(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2799.5	Semi standard non polar	33892256
N-Acetylcarnosine,2TMS,isomer #3	CC(=O)NCCC(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2476.4	Standard non polar	33892256
N-Acetylcarnosine,2TMS,isomer #3	CC(=O)NCCC(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	3556.9	Standard polar	33892256
N-Acetylcarnosine,2TMS,isomer #4	CC(=O)N(CCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2579.0	Semi standard non polar	33892256
N-Acetylcarnosine,2TMS,isomer #4	CC(=O)N(CCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2652.5	Standard non polar	33892256
N-Acetylcarnosine,2TMS,isomer #4	CC(=O)N(CCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3602.1	Standard polar	33892256
N-Acetylcarnosine,2TMS,isomer #5	CC(=O)N(CCC(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2800.0	Semi standard non polar	33892256
N-Acetylcarnosine,2TMS,isomer #5	CC(=O)N(CCC(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2654.6	Standard non polar	33892256
N-Acetylcarnosine,2TMS,isomer #5	CC(=O)N(CCC(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3683.0	Standard polar	33892256
N-Acetylcarnosine,2TMS,isomer #6	CC(=O)NCCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2724.4	Semi standard non polar	33892256
N-Acetylcarnosine,2TMS,isomer #6	CC(=O)NCCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2593.4	Standard non polar	33892256
N-Acetylcarnosine,2TMS,isomer #6	CC(=O)NCCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3661.3	Standard polar	33892256
N-Acetylcarnosine,3TMS,isomer #1	CC(=O)N(CCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2586.0	Semi standard non polar	33892256
N-Acetylcarnosine,3TMS,isomer #1	CC(=O)N(CCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2583.6	Standard non polar	33892256
N-Acetylcarnosine,3TMS,isomer #1	CC(=O)N(CCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3174.7	Standard polar	33892256
N-Acetylcarnosine,3TMS,isomer #2	CC(=O)N(CCC(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2740.1	Semi standard non polar	33892256
N-Acetylcarnosine,3TMS,isomer #2	CC(=O)N(CCC(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2579.7	Standard non polar	33892256
N-Acetylcarnosine,3TMS,isomer #2	CC(=O)N(CCC(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3237.7	Standard polar	33892256
N-Acetylcarnosine,3TMS,isomer #3	CC(=O)NCCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2720.2	Semi standard non polar	33892256
N-Acetylcarnosine,3TMS,isomer #3	CC(=O)NCCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2548.1	Standard non polar	33892256
N-Acetylcarnosine,3TMS,isomer #3	CC(=O)NCCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3250.6	Standard polar	33892256
N-Acetylcarnosine,3TMS,isomer #4	CC(=O)N(CCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2689.1	Semi standard non polar	33892256
N-Acetylcarnosine,3TMS,isomer #4	CC(=O)N(CCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2717.7	Standard non polar	33892256
N-Acetylcarnosine,3TMS,isomer #4	CC(=O)N(CCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3348.5	Standard polar	33892256
N-Acetylcarnosine,4TMS,isomer #1	CC(=O)N(CCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2686.6	Semi standard non polar	33892256
N-Acetylcarnosine,4TMS,isomer #1	CC(=O)N(CCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2661.9	Standard non polar	33892256
N-Acetylcarnosine,4TMS,isomer #1	CC(=O)N(CCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3021.2	Standard polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #1	CC(=O)N(CCC(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3113.8	Semi standard non polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #1	CC(=O)N(CCC(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2932.3	Standard non polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #1	CC(=O)N(CCC(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3518.5	Standard polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #2	CC(=O)NCCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3123.7	Semi standard non polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #2	CC(=O)NCCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2903.2	Standard non polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #2	CC(=O)NCCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3515.3	Standard polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #3	CC(=O)NCCC(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3280.4	Semi standard non polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #3	CC(=O)NCCC(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2906.3	Standard non polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #3	CC(=O)NCCC(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3535.6	Standard polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #4	CC(=O)N(CCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3053.6	Semi standard non polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #4	CC(=O)N(CCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3007.3	Standard non polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #4	CC(=O)N(CCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3592.0	Standard polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #5	CC(=O)N(CCC(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3251.2	Semi standard non polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #5	CC(=O)N(CCC(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3021.8	Standard non polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #5	CC(=O)N(CCC(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3641.1	Standard polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #6	CC(=O)NCCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3234.4	Semi standard non polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #6	CC(=O)NCCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2975.1	Standard non polar	33892256
N-Acetylcarnosine,2TBDMS,isomer #6	CC(=O)NCCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3610.8	Standard polar	33892256
N-Acetylcarnosine,3TBDMS,isomer #1	CC(=O)N(CCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3232.8	Semi standard non polar	33892256
N-Acetylcarnosine,3TBDMS,isomer #1	CC(=O)N(CCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3126.3	Standard non polar	33892256
N-Acetylcarnosine,3TBDMS,isomer #1	CC(=O)N(CCC(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3351.8	Standard polar	33892256
N-Acetylcarnosine,3TBDMS,isomer #2	CC(=O)N(CCC(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3409.9	Semi standard non polar	33892256
N-Acetylcarnosine,3TBDMS,isomer #2	CC(=O)N(CCC(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3179.2	Standard non polar	33892256
N-Acetylcarnosine,3TBDMS,isomer #2	CC(=O)N(CCC(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3377.5	Standard polar	33892256
N-Acetylcarnosine,3TBDMS,isomer #3	CC(=O)NCCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3432.5	Semi standard non polar	33892256
N-Acetylcarnosine,3TBDMS,isomer #3	CC(=O)NCCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3147.6	Standard non polar	33892256
N-Acetylcarnosine,3TBDMS,isomer #3	CC(=O)NCCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3372.3	Standard polar	33892256
N-Acetylcarnosine,3TBDMS,isomer #4	CC(=O)N(CCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3391.5	Semi standard non polar	33892256
N-Acetylcarnosine,3TBDMS,isomer #4	CC(=O)N(CCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3251.4	Standard non polar	33892256
N-Acetylcarnosine,3TBDMS,isomer #4	CC(=O)N(CCC(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3461.2	Standard polar	33892256
N-Acetylcarnosine,4TBDMS,isomer #1	CC(=O)N(CCC(=O)N(C(CC1=CN=CN1[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	3554.9	Semi standard non polar	33892256
N-Acetylcarnosine,4TBDMS,isomer #1	CC(=O)N(CCC(=O)N(C(CC1=CN=CN1[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	3398.2	Standard non polar	33892256
N-Acetylcarnosine,4TBDMS,isomer #1	CC(=O)N(CCC(=O)N(C(CC1=CN=CN1[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	3288.0	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

82910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acetylcarnosine

METLIN ID

Not Available

PubChem Compound

91814

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 N-Acetylcarnosine (HMDB0255058)

MOL for HMDB0255058 (N-Acetylcarnosine)

3D MOL for HMDB0255058 (N-Acetylcarnosine)

3D SDF for HMDB0255058 (N-Acetylcarnosine)

3D-SDF for HMDB0255058 (N-Acetylcarnosine)

PDB for HMDB0255058 (N-Acetylcarnosine)

3D PDB for HMDB0255058 (N-Acetylcarnosine)

SMILES for HMDB0255058 (N-Acetylcarnosine)

INCHI for HMDB0255058 (N-Acetylcarnosine)

Structure for HMDB0255058 (N-Acetylcarnosine)

3D Structure for HMDB0255058 (N-Acetylcarnosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized