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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:19 UTC

Update Date

2022-03-07 02:52:09 UTC

HMDB ID

HMDB0029421

Secondary Accession Numbers

HMDB29421

Metabolite Identification

Common Name

N-Acetyldjenkolic acid

Description

N-Acetyldjenkolic acid, also known as N-acetyldjenkolate, belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on N-Acetyldjenkolic acid.

Structure

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

HMDB0029421
     RDKit          3D
N-Acetyldjenkolic acid
 34 33  0  0  0  0  0  0  0  0999 V2000
   -4.9765   -0.7170    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -0.3558    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -0.9388   -1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    0.4737    0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    0.7780   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    1.6698   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    0.7515    0.8905 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.6886    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -1.6620    1.2536 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.6502    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -0.4390    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324   -1.7464    0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3210    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396   -0.1644    1.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    1.6264    1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    1.4429   -1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526    1.6660   -1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    1.8143   -3.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776   -1.2638    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798   -1.3924    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5253    0.1797    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -1.8631   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218   -0.1871   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    1.8454   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    2.5834    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850   -0.3574   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658   -1.3188   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -1.1518    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    0.3393    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    0.0125   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960   -1.7029   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -2.3480    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758    2.2062    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    1.2375   -3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 18 34  1  0
M  END


  Mrv0541 05061304462D          

 18 17  0  0  0  0            999 V2000
   10.2356    3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    2.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2540    2.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4521    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    0.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8484    2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8392    1.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    0.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018    2.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448    1.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8576    0.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797    1.5433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669    1.8866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17  2  1  0  0  0  0
 17  4  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029421

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(O)=N\C(CSCSCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5S2/c1-5(12)11-7(9(15)16)3-18-4-17-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
KXLLUVVNYPFZTI-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O5S2

> <MOLECULAR_WEIGHT>
296.364

> <EXACT_MASS>
296.050063012

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.964357476001652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[({2-carboxy-2-[(Z)-(1-hydroxyethylidene)amino]ethyl}sulfanyl)methyl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-2.6166318927925407

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.863296727827079

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.804273778291786

> <JCHEM_PKA_STRONGEST_BASIC>
9.470222961763824

> <JCHEM_POLAR_SURFACE_AREA>
133.21

> <JCHEM_REFRACTIVITY>
68.9388

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[({2-carboxy-2-[(Z)-(1-hydroxyethylidene)amino]ethyl}sulfanyl)methyl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029421
     RDKit          3D
N-Acetyldjenkolic acid
 34 33  0  0  0  0  0  0  0  0999 V2000
   -4.9765   -0.7170    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -0.3558    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -0.9388   -1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    0.4737    0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    0.7780   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    1.6698   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    0.7515    0.8905 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.6886    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -1.6620    1.2536 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.6502    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -0.4390    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324   -1.7464    0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3210    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396   -0.1644    1.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    1.6264    1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    1.4429   -1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526    1.6660   -1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    1.8143   -3.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776   -1.2638    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798   -1.3924    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5253    0.1797    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -1.8631   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218   -0.1871   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    1.8454   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    2.5834    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850   -0.3574   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658   -1.3188   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -1.1518    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    0.3393    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    0.0125   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960   -1.7029   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -2.3480    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758    2.2062    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    1.2375   -3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 18 34  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      19.106   5.871   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.749   3.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.928   4.589   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.339   3.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.997   4.803   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.640   2.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.407   4.162   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.777   2.667   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.009   0.745   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      16.517   5.230   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      18.367   3.308   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.050   1.600   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.790   4.162   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      17.257   2.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.668   1.600   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      10.229   2.881   0.000  0.00  0.00           S+0
HETATM   18  S   UNK     0      12.818   3.522   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6   17                                                       
CONECT    3    7   18                                                       
CONECT    4   17   18                                                       
CONECT    5    1   11   12                                                  
CONECT    6    2    8   10                                                  
CONECT    7    3    9   11                                                  
CONECT    8    6   13   14                                                  
CONECT    9    7   15   16                                                  
CONECT   10    6                                                            
CONECT   11    5    7                                                       
CONECT   12    5                                                            
CONECT   13    8                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17    2    4                                                       
CONECT   18    3    4                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0029421
HETATM    1  C1  UNL     1      -4.977  -0.717   1.183  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.035  -0.356   0.096  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.193  -0.939  -1.164  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.076   0.474   0.259  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.194   0.778  -0.852  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.056   1.670  -0.408  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.144   0.751   0.891  1.00  0.00           S  
HETATM    8  C5  UNL     1       0.600  -0.689   0.061  1.00  0.00           C  
HETATM    9  S2  UNL     1       1.521  -1.662   1.254  1.00  0.00           S  
HETATM   10  C6  UNL     1       2.938  -0.650   1.816  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.888  -0.439   0.638  1.00  0.00           C  
HETATM   12  N2  UNL     1       4.332  -1.746   0.197  1.00  0.00           N  
HETATM   13  C8  UNL     1       5.066   0.321   1.071  1.00  0.00           C  
HETATM   14  O2  UNL     1       6.240  -0.164   1.029  1.00  0.00           O  
HETATM   15  O3  UNL     1       4.862   1.626   1.544  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.937   1.443  -1.952  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.153   1.666  -1.831  1.00  0.00           O  
HETATM   18  O5  UNL     1      -2.288   1.814  -3.108  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.478  -1.264   2.020  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.780  -1.392   0.812  1.00  0.00           H  
HETATM   21  H3  UNL     1      -5.525   0.180   1.584  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.878  -1.863  -1.378  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.822  -0.187  -1.238  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.364   1.845  -1.256  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.435   2.583   0.065  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.285  -0.357  -0.767  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.166  -1.319  -0.436  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.456  -1.152   2.655  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.592   0.339   2.203  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.332   0.012  -0.197  1.00  0.00           H  
HETATM   31  H13 UNL     1       4.796  -1.703  -0.740  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.462  -2.348   0.166  1.00  0.00           H  
HETATM   33  H15 UNL     1       5.676   2.206   1.748  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.546   1.238  -3.521  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4    4
CONECT    3   22
CONECT    4    5
CONECT    5    6   16   23
CONECT    6    7   24   25
CONECT    7    8
CONECT    8    9   26   27
CONECT    9   10
CONECT   10   11   28   29
CONECT   11   12   13   30
CONECT   12   31   32
CONECT   13   14   14   15
CONECT   15   33
CONECT   16   17   17   18
CONECT   18   34
END

HMDB0029421
     RDKit          3D
N-Acetyldjenkolic acid
 34 33  0  0  0  0  0  0  0  0999 V2000
   -4.9765   -0.7170    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -0.3558    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -0.9388   -1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    0.4737    0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    0.7780   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    1.6698   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    0.7515    0.8905 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.6886    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -1.6620    1.2536 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.6502    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -0.4390    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324   -1.7464    0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3210    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396   -0.1644    1.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    1.6264    1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    1.4429   -1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526    1.6660   -1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    1.8143   -3.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776   -1.2638    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798   -1.3924    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5253    0.1797    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -1.8631   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218   -0.1871   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    1.8454   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    2.5834    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850   -0.3574   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658   -1.3188   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -1.1518    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    0.3393    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    0.0125   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960   -1.7029   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -2.3480    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758    2.2062    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    1.2375   -3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 18 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Acetyldjenkolate	Generator
2-Amino-3-{[({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)methyl]sulfanyl}propanoate	HMDB
2-Amino-3-{[({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)methyl]sulphanyl}propanoate	HMDB
2-Amino-3-{[({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)methyl]sulphanyl}propanoic acid	HMDB

Chemical Formula

C₉H₁₆N₂O₅S₂

Average Molecular Weight

296.364

Monoisotopic Molecular Weight

296.050063012

IUPAC Name

2-amino-3-{[({2-carboxy-2-[(Z)-(1-hydroxyethylidene)amino]ethyl}sulfanyl)methyl]sulfanyl}propanoic acid

Traditional Name

2-amino-3-{[({2-carboxy-2-[(Z)-(1-hydroxyethylidene)amino]ethyl}sulfanyl)methyl]sulfanyl}propanoic acid

CAS Registry Number

Not Available

SMILES

C\C(O)=N\C(CSCSCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H16N2O5S2/c1-5(12)11-7(9(15)16)3-18-4-17-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)

InChI Key

KXLLUVVNYPFZTI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Alpha-amino acid
Dicarboxylic acid or derivatives
Thioacetal
Acetamide
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029421)
Cytoplasm (HMDB: HMDB0029421)

Source

Endogenous

Endogenous (HMDB: HMDB0029421)

Exogenous

Food

Food (HMDB: HMDB0029421)

Exogenous (HMDB: HMDB0029421)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170 °C	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
Water Solubility	1.22 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-2.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	9.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	68.94 m³·mol⁻¹	ChemAxon
Polarizability	29.96 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
DarkChem	[M+H]+	167.651	31661259
DarkChem	[M-H]-	158.427	31661259
DeepCCS	[M+H]+	164.435	30932474
DeepCCS	[M-H]-	162.077	30932474
DeepCCS	[M-2H]-	195.189	30932474
DeepCCS	[M+Na]+	171.113	30932474
AllCCS	[M+H]+	161.2	32859911
AllCCS	[M+H-H2O]+	158.6	32859911
AllCCS	[M+NH4]+	163.7	32859911
AllCCS	[M+Na]+	164.4	32859911
AllCCS	[M-H]-	160.2	32859911
AllCCS	[M+Na-2H]-	161.0	32859911
AllCCS	[M+HCOO]-	162.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.49 minutes	32390414
Predicted by Siyang on May 30, 2022	10.075 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.63 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	413.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	638.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	253.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	48.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	279.8 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	257.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	782.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	616.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	64.8 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	853.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	182.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	188.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	522.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	404.6 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	344.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyldjenkolic acid	C\C(O)=N\C(CSCSCC(N)C(O)=O)C(O)=O	3951.8	Standard polar	33892256
N-Acetyldjenkolic acid	C\C(O)=N\C(CSCSCC(N)C(O)=O)C(O)=O	2339.0	Standard non polar	33892256
N-Acetyldjenkolic acid	C\C(O)=N\C(CSCSCC(N)C(O)=O)C(O)=O	2658.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyldjenkolic acid,1TMS,isomer #1	C/C(=N/C(CSCSCC(N)C(=O)O)C(=O)O)O[Si](C)(C)C	2531.7	Semi standard non polar	33892256
N-Acetyldjenkolic acid,1TMS,isomer #2	C/C(O)=N/C(CSCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O	2513.6	Semi standard non polar	33892256
N-Acetyldjenkolic acid,1TMS,isomer #3	C/C(O)=N/C(CSCSCC(N)C(=O)O)C(=O)O[Si](C)(C)C	2508.2	Semi standard non polar	33892256
N-Acetyldjenkolic acid,1TMS,isomer #4	C/C(O)=N/C(CSCSCC(N[Si](C)(C)C)C(=O)O)C(=O)O	2599.7	Semi standard non polar	33892256
N-Acetyldjenkolic acid,2TMS,isomer #1	C/C(=N/C(CSCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2522.6	Semi standard non polar	33892256
N-Acetyldjenkolic acid,2TMS,isomer #2	C/C(=N/C(CSCSCC(N)C(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2522.6	Semi standard non polar	33892256
N-Acetyldjenkolic acid,2TMS,isomer #3	C/C(=N/C(CSCSCC(N[Si](C)(C)C)C(=O)O)C(=O)O)O[Si](C)(C)C	2560.4	Semi standard non polar	33892256
N-Acetyldjenkolic acid,2TMS,isomer #4	C/C(O)=N/C(CSCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2496.4	Semi standard non polar	33892256
N-Acetyldjenkolic acid,2TMS,isomer #5	C/C(O)=N/C(CSCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2556.8	Semi standard non polar	33892256
N-Acetyldjenkolic acid,2TMS,isomer #6	C/C(O)=N/C(CSCSCC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2554.8	Semi standard non polar	33892256
N-Acetyldjenkolic acid,2TMS,isomer #7	C/C(O)=N/C(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2737.5	Semi standard non polar	33892256
N-Acetyldjenkolic acid,3TMS,isomer #1	C/C(=N/C(CSCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2524.8	Semi standard non polar	33892256
N-Acetyldjenkolic acid,3TMS,isomer #2	C/C(=N/C(CSCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2555.6	Semi standard non polar	33892256
N-Acetyldjenkolic acid,3TMS,isomer #3	C/C(=N/C(CSCSCC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2554.3	Semi standard non polar	33892256
N-Acetyldjenkolic acid,3TMS,isomer #4	C/C(=N/C(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2703.0	Semi standard non polar	33892256
N-Acetyldjenkolic acid,3TMS,isomer #5	C/C(O)=N/C(CSCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2544.0	Semi standard non polar	33892256
N-Acetyldjenkolic acid,3TMS,isomer #6	C/C(O)=N/C(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2687.4	Semi standard non polar	33892256
N-Acetyldjenkolic acid,3TMS,isomer #7	C/C(O)=N/C(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2699.7	Semi standard non polar	33892256
N-Acetyldjenkolic acid,4TMS,isomer #1	C/C(=N/C(CSCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2545.2	Semi standard non polar	33892256
N-Acetyldjenkolic acid,4TMS,isomer #1	C/C(=N/C(CSCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2535.2	Standard non polar	33892256
N-Acetyldjenkolic acid,4TMS,isomer #2	C/C(=N/C(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2672.3	Semi standard non polar	33892256
N-Acetyldjenkolic acid,4TMS,isomer #2	C/C(=N/C(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2628.4	Standard non polar	33892256
N-Acetyldjenkolic acid,4TMS,isomer #3	C/C(=N/C(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2676.6	Semi standard non polar	33892256
N-Acetyldjenkolic acid,4TMS,isomer #3	C/C(=N/C(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2638.0	Standard non polar	33892256
N-Acetyldjenkolic acid,4TMS,isomer #4	C/C(O)=N/C(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2628.4	Semi standard non polar	33892256
N-Acetyldjenkolic acid,4TMS,isomer #4	C/C(O)=N/C(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2649.4	Standard non polar	33892256
N-Acetyldjenkolic acid,5TMS,isomer #1	C/C(=N/C(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2664.2	Semi standard non polar	33892256
N-Acetyldjenkolic acid,5TMS,isomer #1	C/C(=N/C(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2652.2	Standard non polar	33892256
N-Acetyldjenkolic acid,1TBDMS,isomer #1	C/C(=N/C(CSCSCC(N)C(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C	2773.5	Semi standard non polar	33892256
N-Acetyldjenkolic acid,1TBDMS,isomer #2	C/C(O)=N/C(CSCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2745.8	Semi standard non polar	33892256
N-Acetyldjenkolic acid,1TBDMS,isomer #3	C/C(O)=N/C(CSCSCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2751.2	Semi standard non polar	33892256
N-Acetyldjenkolic acid,1TBDMS,isomer #4	C/C(O)=N/C(CSCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2786.5	Semi standard non polar	33892256
N-Acetyldjenkolic acid,2TBDMS,isomer #1	C/C(=N/C(CSCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2954.1	Semi standard non polar	33892256
N-Acetyldjenkolic acid,2TBDMS,isomer #2	C/C(=N/C(CSCSCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2966.3	Semi standard non polar	33892256
N-Acetyldjenkolic acid,2TBDMS,isomer #3	C/C(=N/C(CSCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C	2996.9	Semi standard non polar	33892256
N-Acetyldjenkolic acid,2TBDMS,isomer #4	C/C(O)=N/C(CSCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2937.9	Semi standard non polar	33892256
N-Acetyldjenkolic acid,2TBDMS,isomer #5	C/C(O)=N/C(CSCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2965.3	Semi standard non polar	33892256
N-Acetyldjenkolic acid,2TBDMS,isomer #6	C/C(O)=N/C(CSCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2971.5	Semi standard non polar	33892256
N-Acetyldjenkolic acid,2TBDMS,isomer #7	C/C(O)=N/C(CSCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3082.6	Semi standard non polar	33892256
N-Acetyldjenkolic acid,3TBDMS,isomer #1	C/C(=N/C(CSCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3129.8	Semi standard non polar	33892256
N-Acetyldjenkolic acid,3TBDMS,isomer #2	C/C(=N/C(CSCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3183.1	Semi standard non polar	33892256
N-Acetyldjenkolic acid,3TBDMS,isomer #3	C/C(=N/C(CSCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3173.9	Semi standard non polar	33892256
N-Acetyldjenkolic acid,3TBDMS,isomer #4	C/C(=N/C(CSCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3335.8	Semi standard non polar	33892256
N-Acetyldjenkolic acid,3TBDMS,isomer #5	C/C(O)=N/C(CSCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3138.2	Semi standard non polar	33892256
N-Acetyldjenkolic acid,3TBDMS,isomer #6	C/C(O)=N/C(CSCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3287.4	Semi standard non polar	33892256
N-Acetyldjenkolic acid,3TBDMS,isomer #7	C/C(O)=N/C(CSCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3295.6	Semi standard non polar	33892256
N-Acetyldjenkolic acid,4TBDMS,isomer #1	C/C(=N/C(CSCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3323.3	Semi standard non polar	33892256
N-Acetyldjenkolic acid,4TBDMS,isomer #1	C/C(=N/C(CSCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3227.1	Standard non polar	33892256
N-Acetyldjenkolic acid,4TBDMS,isomer #2	C/C(=N/C(CSCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3538.1	Semi standard non polar	33892256
N-Acetyldjenkolic acid,4TBDMS,isomer #2	C/C(=N/C(CSCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3286.5	Standard non polar	33892256
N-Acetyldjenkolic acid,4TBDMS,isomer #3	C/C(=N/C(CSCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3546.8	Semi standard non polar	33892256
N-Acetyldjenkolic acid,4TBDMS,isomer #3	C/C(=N/C(CSCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3293.2	Standard non polar	33892256
N-Acetyldjenkolic acid,4TBDMS,isomer #4	C/C(O)=N/C(CSCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3462.9	Semi standard non polar	33892256
N-Acetyldjenkolic acid,4TBDMS,isomer #4	C/C(O)=N/C(CSCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3352.9	Standard non polar	33892256
N-Acetyldjenkolic acid,5TBDMS,isomer #1	C/C(=N/C(CSCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3694.7	Semi standard non polar	33892256
N-Acetyldjenkolic acid,5TBDMS,isomer #1	C/C(=N/C(CSCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3457.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyldjenkolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9130000000-69537fe5bcefceef2b85	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyldjenkolic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0006-9312200000-bfe99aa1aceb18b82a78	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyldjenkolic 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-Acetyldjenkolic acid 10V, Positive-QTOF	splash10-0uea-3590000000-223cb8688b726dd2a319	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldjenkolic acid 20V, Positive-QTOF	splash10-0229-4910000000-672cd6a99747c5959cb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldjenkolic acid 40V, Positive-QTOF	splash10-001l-9610000000-6adcc3dee73226d87c76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldjenkolic acid 10V, Negative-QTOF	splash10-06ed-3950000000-4bd9ff5c5939735a29cf	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldjenkolic acid 20V, Negative-QTOF	splash10-044i-4920000000-acf3235d3f10614af41f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldjenkolic acid 40V, Negative-QTOF	splash10-004r-9200000000-c60c86d13538f01a4dfe	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldjenkolic acid 10V, Positive-QTOF	splash10-0002-0590000000-d178ac619d4da11fa656	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldjenkolic acid 20V, Positive-QTOF	splash10-008i-4900000000-35c7651062355ea22f35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldjenkolic acid 40V, Positive-QTOF	splash10-00vi-9500000000-8c1e8f1aaf811350f6c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldjenkolic acid 10V, Negative-QTOF	splash10-004i-9720000000-2d047509a37de75c9de1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldjenkolic acid 20V, Negative-QTOF	splash10-004i-9000000000-d0241e8ab1cec019b815	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldjenkolic acid 40V, Negative-QTOF	splash10-004i-9000000000-0cc29547ff5088cc471a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB000519

KNApSAcK ID

Not Available

Chemspider ID

35032868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78061794

PDB ID

Not Available

ChEBI ID

174810

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-Acetyldjenkolic acid (HMDB0029421)

MOL for HMDB0029421 (N-Acetyldjenkolic acid)

3D MOL for HMDB0029421 (N-Acetyldjenkolic acid)

3D SDF for HMDB0029421 (N-Acetyldjenkolic acid)

3D-SDF for HMDB0029421 (N-Acetyldjenkolic acid)

PDB for HMDB0029421 (N-Acetyldjenkolic acid)

3D PDB for HMDB0029421 (N-Acetyldjenkolic acid)

SMILES for HMDB0029421 (N-Acetyldjenkolic acid)

INCHI for HMDB0029421 (N-Acetyldjenkolic acid)

Structure for HMDB0029421 (N-Acetyldjenkolic acid)

3D Structure for HMDB0029421 (N-Acetyldjenkolic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra