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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:09:08 UTC

Update Date

2021-10-13 05:36:55 UTC

HMDB ID

HMDB0012881

Secondary Accession Numbers

HMDB12881

Metabolite Identification

Common Name

Acetylcarnosine

Description

N-Acetylcarnosine (NAC) is a naturally-occurring compound chemically related to the dipeptide carnosine. Its molecular structure is similar to carnosine with the exception that it carries an additional acetyl group. This makes NAC a more stable molecule which is not easily destroyed by carnosinase, an enzyme that breaks down carnosine to its constituent amino acids, beta-alanine and histidine. NAC is a free-radical scavenger and is particularly active against lipid peroxidation in the different parts of the lens in the eye. It is the active ingredient of eye drops used in order to prevent or treat cataract.

Structure

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

HMDB0012881
     RDKit          3D
Acetylcarnosine
 35 35  0  0  0  0  0  0  0  0999 V2000
   -6.4102    0.1113    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    0.5813    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639    1.1384    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    0.3398   -1.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    0.7471   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    0.0303   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    0.4108   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    1.2364   -1.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -0.1804    0.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.1443    0.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3873   -1.1190   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -0.9034   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -1.0402    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -0.7219   -0.2554 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -0.3911   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832   -0.5069   -1.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    0.7200    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    0.8700    2.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    1.1172    1.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270    0.2602   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496   -0.9744    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044    0.6613    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771   -0.1333   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    1.8420   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    0.5410   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.2821    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -1.0840   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -0.8693    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    0.8746   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -1.4786   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -1.9396    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -1.3465    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013   -0.0948   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -0.3097   -2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    1.1851    2.3628 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  6
 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

  Mrv1652303102016462D          

 19 19  0  0  1  0            999 V2000
   12.3273  -20.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4988  -21.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8857  -22.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2835  -21.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8966  -21.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6812  -21.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2943  -21.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0789  -21.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1228  -20.2331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7358  -19.6811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5643  -18.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1774  -18.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0912  -17.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8449  -17.1660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3969  -17.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9844  -18.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5204  -19.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6920  -20.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1335  -19.3839    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
 10 17  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  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
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012881

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NCCC(=O)N[C@H](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)/t9-/m1/s1

> <INCHI_KEY>
BKAYIFDRRZZKNF-SECBINFHSA-N

> <FORMULA>
C11H16N4O4

> <MOLECULAR_WEIGHT>
268.2691

> <EXACT_MASS>
268.11715502

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.10082441935205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-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>
124.18

> <JCHEM_REFRACTIVITY>
65.00569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(3-acetamidopropanamido)-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012881
     RDKit          3D
Acetylcarnosine
 35 35  0  0  0  0  0  0  0  0999 V2000
   -6.4102    0.1113    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    0.5813    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639    1.1384    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    0.3398   -1.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    0.7471   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    0.0303   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    0.4108   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    1.2364   -1.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -0.1804    0.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.1443    0.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3873   -1.1190   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -0.9034   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -1.0402    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -0.7219   -0.2554 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -0.3911   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832   -0.5069   -1.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    0.7200    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    0.8700    2.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    1.1172    1.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270    0.2602   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496   -0.9744    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044    0.6613    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771   -0.1333   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    1.8420   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    0.5410   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.2821    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -1.0840   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -0.8693    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    0.8746   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -1.4786   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -1.9396    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -1.3465    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013   -0.0948   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -0.3097   -2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    1.1851    2.3628 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  6
 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                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      23.011 -38.878   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.331 -40.384   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      22.187 -41.414   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      24.796 -40.860   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      25.940 -39.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.405 -40.305   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.549 -39.275   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      30.014 -39.751   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      28.229 -37.768   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      29.373 -36.738   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.053 -35.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.198 -34.201   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.037 -32.670   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      31.444 -32.043   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      32.474 -33.188   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      31.704 -34.521   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      30.838 -37.214   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      31.158 -38.720   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      31.983 -36.183   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   12   15                                                       
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    HMDB0012881
HETATM    1  C1  UNL     1      -6.410   0.111   0.402  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.982   0.581   0.243  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.464   1.138   1.223  1.00  0.00           O  
HETATM    4  N1  UNL     1      -4.380   0.340  -1.004  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.021   0.747  -1.250  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.117   0.030  -0.284  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.688   0.411  -0.497  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.416   1.236  -1.403  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.287  -0.180   0.335  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.691   0.144   0.182  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.387  -1.119  -0.270  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.845  -0.903  -0.461  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.890  -1.040   0.419  1.00  0.00           C  
HETATM   14  N3  UNL     1       6.019  -0.722  -0.255  1.00  0.00           N  
HETATM   15  C10 UNL     1       5.711  -0.391  -1.528  1.00  0.00           C  
HETATM   16  N4  UNL     1       4.383  -0.507  -1.636  1.00  0.00           N  
HETATM   17  C11 UNL     1       2.274   0.720   1.395  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.529   0.870   2.423  1.00  0.00           O  
HETATM   19  O4  UNL     1       3.575   1.117   1.519  1.00  0.00           O  
HETATM   20  H1  UNL     1      -6.927   0.260  -0.569  1.00  0.00           H  
HETATM   21  H2  UNL     1      -6.350  -0.974   0.592  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.904   0.661   1.230  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.877  -0.133  -1.787  1.00  0.00           H  
HETATM   24  H5  UNL     1      -2.876   1.842  -1.093  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.699   0.541  -2.295  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.400   0.282   0.754  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.212  -1.084  -0.438  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.027  -0.869   1.077  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.772   0.875  -0.645  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.960  -1.479  -1.222  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.278  -1.940   0.474  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.794  -1.346   1.450  1.00  0.00           H  
HETATM   33  H14 UNL     1       6.401  -0.095  -2.295  1.00  0.00           H  
HETATM   34  H15 UNL     1       3.855  -0.310  -2.527  1.00  0.00           H  
HETATM   35  H16 UNL     1       4.098   1.185   2.363  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

HMDB0012881
     RDKit          3D
Acetylcarnosine
 35 35  0  0  0  0  0  0  0  0999 V2000
   -6.4102    0.1113    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    0.5813    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639    1.1384    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    0.3398   -1.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    0.7471   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    0.0303   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    0.4108   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    1.2364   -1.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -0.1804    0.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.1443    0.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3873   -1.1190   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -0.9034   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -1.0402    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -0.7219   -0.2554 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -0.3911   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832   -0.5069   -1.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    0.7200    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    0.8700    2.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    1.1172    1.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270    0.2602   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496   -0.9744    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044    0.6613    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771   -0.1333   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    1.8420   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    0.5410   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.2821    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -1.0840   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -0.8693    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    0.8746   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -1.4786   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -1.9396    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -1.3465    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013   -0.0948   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -0.3097   -2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    1.1851    2.3628 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  6
 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
N-Acetylcarnosine	HMDB
(2R)-2-({1-hydroxy-3-[(1-hydroxyethylidene)amino]propylidene}amino)-3-(1H-imidazol-5-yl)propanoate	Generator

Chemical Formula

C₁₁H₁₆N₄O₄

Average Molecular Weight

268.2691

Monoisotopic Molecular Weight

268.11715502

IUPAC Name

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

Traditional Name

(2R)-2-(3-acetamidopropanamido)-3-(3H-imidazol-4-yl)propanoic acid

CAS Registry Number

56353-15-2

SMILES

CC(=O)NCCC(=O)N[C@H](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)/t9-/m1/s1

InChI Key

BKAYIFDRRZZKNF-SECBINFHSA-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

Not Available

Endogenous (HMDB: HMDB0012881)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	36130 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.07 g/L	ALOGPS
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	26.1 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
DarkChem	[M+H]+	161.869	31661259
DarkChem	[M-H]-	161.104	31661259
DeepCCS	[M+H]+	158.952	30932474
DeepCCS	[M-H]-	156.594	30932474
DeepCCS	[M-2H]-	189.48	30932474
DeepCCS	[M+Na]+	165.045	30932474
AllCCS	[M+H]+	159.9	32859911
AllCCS	[M+H-H2O]+	156.6	32859911
AllCCS	[M+NH4]+	162.9	32859911
AllCCS	[M+Na]+	163.8	32859911
AllCCS	[M-H]-	161.4	32859911
AllCCS	[M+Na-2H]-	161.6	32859911
AllCCS	[M+HCOO]-	162.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetylcarnosine	CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1)C(O)=O	3751.8	Standard polar	33892256
Acetylcarnosine	CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1)C(O)=O	2435.7	Standard non polar	33892256
Acetylcarnosine	CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1)C(O)=O	2870.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetylcarnosine,1TMS,isomer #1	CC(=O)NCCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	2594.1	Semi standard non polar	33892256
Acetylcarnosine,1TMS,isomer #2	CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2659.5	Semi standard non polar	33892256
Acetylcarnosine,1TMS,isomer #3	CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2553.9	Semi standard non polar	33892256
Acetylcarnosine,1TMS,isomer #4	CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O	2718.1	Semi standard non polar	33892256
Acetylcarnosine,2TMS,isomer #1	CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2617.8	Semi standard non polar	33892256
Acetylcarnosine,2TMS,isomer #1	CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2596.8	Standard non polar	33892256
Acetylcarnosine,2TMS,isomer #1	CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3621.6	Standard polar	33892256
Acetylcarnosine,2TMS,isomer #2	CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2574.0	Semi standard non polar	33892256
Acetylcarnosine,2TMS,isomer #2	CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2538.3	Standard non polar	33892256
Acetylcarnosine,2TMS,isomer #2	CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3619.5	Standard polar	33892256
Acetylcarnosine,2TMS,isomer #3	CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2757.3	Semi standard non polar	33892256
Acetylcarnosine,2TMS,isomer #3	CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2516.6	Standard non polar	33892256
Acetylcarnosine,2TMS,isomer #3	CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	3639.0	Standard polar	33892256
Acetylcarnosine,2TMS,isomer #4	CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2543.2	Semi standard non polar	33892256
Acetylcarnosine,2TMS,isomer #4	CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2677.3	Standard non polar	33892256
Acetylcarnosine,2TMS,isomer #4	CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3684.0	Standard polar	33892256
Acetylcarnosine,2TMS,isomer #5	CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2758.7	Semi standard non polar	33892256
Acetylcarnosine,2TMS,isomer #5	CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2677.4	Standard non polar	33892256
Acetylcarnosine,2TMS,isomer #5	CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3744.2	Standard polar	33892256
Acetylcarnosine,2TMS,isomer #6	CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2682.0	Semi standard non polar	33892256
Acetylcarnosine,2TMS,isomer #6	CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2595.9	Standard non polar	33892256
Acetylcarnosine,2TMS,isomer #6	CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3703.6	Standard polar	33892256
Acetylcarnosine,3TMS,isomer #1	CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2552.2	Semi standard non polar	33892256
Acetylcarnosine,3TMS,isomer #1	CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2615.7	Standard non polar	33892256
Acetylcarnosine,3TMS,isomer #1	CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3246.7	Standard polar	33892256
Acetylcarnosine,3TMS,isomer #2	CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2731.5	Semi standard non polar	33892256
Acetylcarnosine,3TMS,isomer #2	CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2616.3	Standard non polar	33892256
Acetylcarnosine,3TMS,isomer #2	CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3297.1	Standard polar	33892256
Acetylcarnosine,3TMS,isomer #3	CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2704.7	Semi standard non polar	33892256
Acetylcarnosine,3TMS,isomer #3	CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2570.9	Standard non polar	33892256
Acetylcarnosine,3TMS,isomer #3	CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3288.7	Standard polar	33892256
Acetylcarnosine,3TMS,isomer #4	CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2659.5	Semi standard non polar	33892256
Acetylcarnosine,3TMS,isomer #4	CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2722.3	Standard non polar	33892256
Acetylcarnosine,3TMS,isomer #4	CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3370.5	Standard polar	33892256
Acetylcarnosine,4TMS,isomer #1	CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2682.5	Semi standard non polar	33892256
Acetylcarnosine,4TMS,isomer #1	CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2676.2	Standard non polar	33892256
Acetylcarnosine,4TMS,isomer #1	CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3034.8	Standard polar	33892256
Acetylcarnosine,1TBDMS,isomer #1	CC(=O)NCCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	2834.5	Semi standard non polar	33892256
Acetylcarnosine,1TBDMS,isomer #2	CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	2841.4	Semi standard non polar	33892256
Acetylcarnosine,1TBDMS,isomer #3	CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	2792.3	Semi standard non polar	33892256
Acetylcarnosine,1TBDMS,isomer #4	CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	2962.8	Semi standard non polar	33892256
Acetylcarnosine,2TBDMS,isomer #1	CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3061.2	Semi standard non polar	33892256
Acetylcarnosine,2TBDMS,isomer #1	CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2978.1	Standard non polar	33892256
Acetylcarnosine,2TBDMS,isomer #1	CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3622.4	Standard polar	33892256
Acetylcarnosine,2TBDMS,isomer #2	CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3046.3	Semi standard non polar	33892256
Acetylcarnosine,2TBDMS,isomer #2	CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2925.4	Standard non polar	33892256
Acetylcarnosine,2TBDMS,isomer #2	CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3595.3	Standard polar	33892256
Acetylcarnosine,2TBDMS,isomer #3	CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3224.6	Semi standard non polar	33892256
Acetylcarnosine,2TBDMS,isomer #3	CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2941.2	Standard non polar	33892256
Acetylcarnosine,2TBDMS,isomer #3	CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3589.5	Standard polar	33892256
Acetylcarnosine,2TBDMS,isomer #4	CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2997.0	Semi standard non polar	33892256
Acetylcarnosine,2TBDMS,isomer #4	CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3030.9	Standard non polar	33892256
Acetylcarnosine,2TBDMS,isomer #4	CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3649.2	Standard polar	33892256
Acetylcarnosine,2TBDMS,isomer #5	CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3212.8	Semi standard non polar	33892256
Acetylcarnosine,2TBDMS,isomer #5	CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3044.6	Standard non polar	33892256
Acetylcarnosine,2TBDMS,isomer #5	CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3679.7	Standard polar	33892256
Acetylcarnosine,2TBDMS,isomer #6	CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3175.4	Semi standard non polar	33892256
Acetylcarnosine,2TBDMS,isomer #6	CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2983.0	Standard non polar	33892256
Acetylcarnosine,2TBDMS,isomer #6	CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3620.8	Standard polar	33892256
Acetylcarnosine,3TBDMS,isomer #1	CC(=O)N(CCC(=O)N([C@H](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	3202.0	Semi standard non polar	33892256
Acetylcarnosine,3TBDMS,isomer #1	CC(=O)N(CCC(=O)N([C@H](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	3139.4	Standard non polar	33892256
Acetylcarnosine,3TBDMS,isomer #1	CC(=O)N(CCC(=O)N([C@H](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	3401.1	Standard polar	33892256
Acetylcarnosine,3TBDMS,isomer #2	CC(=O)N(CCC(=O)N[C@H](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	3402.8	Semi standard non polar	33892256
Acetylcarnosine,3TBDMS,isomer #2	CC(=O)N(CCC(=O)N[C@H](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	3203.9	Standard non polar	33892256
Acetylcarnosine,3TBDMS,isomer #2	CC(=O)N(CCC(=O)N[C@H](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	3410.3	Standard polar	33892256
Acetylcarnosine,3TBDMS,isomer #3	CC(=O)NCCC(=O)N([C@H](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	3402.4	Semi standard non polar	33892256
Acetylcarnosine,3TBDMS,isomer #3	CC(=O)NCCC(=O)N([C@H](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	3154.2	Standard non polar	33892256
Acetylcarnosine,3TBDMS,isomer #3	CC(=O)NCCC(=O)N([C@H](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	3385.9	Standard polar	33892256
Acetylcarnosine,3TBDMS,isomer #4	CC(=O)N(CCC(=O)N([C@H](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	3360.1	Semi standard non polar	33892256
Acetylcarnosine,3TBDMS,isomer #4	CC(=O)N(CCC(=O)N([C@H](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	3260.6	Standard non polar	33892256
Acetylcarnosine,3TBDMS,isomer #4	CC(=O)N(CCC(=O)N([C@H](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	3466.7	Standard polar	33892256
Acetylcarnosine,4TBDMS,isomer #1	CC(=O)N(CCC(=O)N([C@H](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	3537.7	Semi standard non polar	33892256
Acetylcarnosine,4TBDMS,isomer #1	CC(=O)N(CCC(=O)N([C@H](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	3399.1	Standard non polar	33892256
Acetylcarnosine,4TBDMS,isomer #1	CC(=O)N(CCC(=O)N([C@H](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	3298.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylcarnosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-022c-9340000000-84836a85524168a8642d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylcarnosine GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9221000000-de2fd1c2648a58838dec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylcarnosine 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 - Acetylcarnosine 10V, Positive-QTOF	splash10-0n4i-1390000000-a4eff96c8b8a51ef137a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylcarnosine 20V, Positive-QTOF	splash10-0bvi-6960000000-617fa10b46b58704d909	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylcarnosine 40V, Positive-QTOF	splash10-06r6-9600000000-98bf8559c9f43dce2cbf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylcarnosine 10V, Negative-QTOF	splash10-014i-0190000000-398790fb46688699d48f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylcarnosine 20V, Negative-QTOF	splash10-0l59-6970000000-7df29e865cf688e6b8a3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylcarnosine 40V, Negative-QTOF	splash10-0a4l-9200000000-66887a850db8f75f875c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylcarnosine 10V, Negative-QTOF	splash10-0uxr-0930000000-6f22f21302b9a99bf822	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylcarnosine 20V, Negative-QTOF	splash10-0a4i-9700000000-c73a9f07e900da42b22f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylcarnosine 40V, Negative-QTOF	splash10-05mo-9200000000-bc33b7dcab13e7211721	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylcarnosine 10V, Positive-QTOF	splash10-014i-0190000000-39dd07106fe6b673d3c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylcarnosine 20V, Positive-QTOF	splash10-06rf-6910000000-179125e42463dc37dbb5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylcarnosine 40V, Positive-QTOF	splash10-01po-9300000000-606c3cc147b2cd714578	2021-09-24	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

FDB029196

KNApSAcK ID

Not Available

Chemspider ID

8396518

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acetylcarnosine

METLIN ID

Not Available

PubChem Compound

10221026

PDB ID

Not Available

ChEBI ID

172509

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1703291

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Acetylcarnosine (HMDB0012881)

MOL for HMDB0012881 (Acetylcarnosine)

3D MOL for HMDB0012881 (Acetylcarnosine)

3D SDF for HMDB0012881 (Acetylcarnosine)

3D-SDF for HMDB0012881 (Acetylcarnosine)

PDB for HMDB0012881 (Acetylcarnosine)

3D PDB for HMDB0012881 (Acetylcarnosine)

SMILES for HMDB0012881 (Acetylcarnosine)

INCHI for HMDB0012881 (Acetylcarnosine)

Structure for HMDB0012881 (Acetylcarnosine)

3D Structure for HMDB0012881 (Acetylcarnosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra