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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:51:57 UTC

Update Date

2021-09-26 23:03:32 UTC

HMDB ID

HMDB0251505

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Djenkolic acid

Description

Djenkolic acid, also known as djenkolate, belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Djenkolic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Djenkolic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Djenkolic acid 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

HMDB0251505
     RDKit          3D
Djenkolic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.5656   -0.6941   -0.9318 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -0.2212    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.3542    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -0.9926    1.6067 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    0.0103    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -0.9780   -0.2667 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    0.0894   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    0.3379    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -0.9721    0.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    1.2476   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    2.4209   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4585    0.7776    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    1.0740   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    1.4333   -1.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    2.0062    0.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395   -1.4353   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -1.0485   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -0.0988    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -2.2607    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018   -1.6633   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    0.1928    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    0.9294    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    1.0420   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -0.4415   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    0.7502    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -1.4235   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -1.5370    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809   -0.1300    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    2.9392    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 15 29  1  0
M  END


  Mrv0541 02241205112D          

 15 14  0  0  0  0            999 V2000
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251505

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
JMQMNWIBUCGUDO-UHFFFAOYSA-N

> <FORMULA>
C7H14N2O4S2

> <MOLECULAR_WEIGHT>
254.327

> <EXACT_MASS>
254.039498326

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.095024000078215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-({[(2-amino-2-carboxyethyl)sulfanyl]methyl}sulfanyl)propanoic acid

> <ALOGPS_LOGP>
-3.81

> <JCHEM_LOGP>
-5.440650653830719

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.451310795312687

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6700230934918583

> <JCHEM_PKA_STRONGEST_BASIC>
9.430170568406892

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
58.97330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-cysteine, S,S'-methylenebis-

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251505
     RDKit          3D
Djenkolic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.5656   -0.6941   -0.9318 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -0.2212    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.3542    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -0.9926    1.6067 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    0.0103    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -0.9780   -0.2667 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    0.0894   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    0.3379    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -0.9721    0.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    1.2476   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    2.4209   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4585    0.7776    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    1.0740   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    1.4333   -1.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    2.0062    0.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395   -1.4353   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -1.0485   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -0.0988    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -2.2607    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018   -1.6633   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    0.1928    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    0.9294    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    1.0420   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -0.4415   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    0.7502    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -1.4235   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -1.5370    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809   -0.1300    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    2.9392    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      18.576   7.645   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      15.908   6.105   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      13.241   6.105   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      10.574   7.645   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0251505
HETATM    1  N1  UNL     1       4.566  -0.694  -0.932  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.629  -0.221   0.132  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.701  -1.354   0.396  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.458  -0.993   1.607  1.00  0.00           S  
HETATM    5  C3  UNL     1       0.134   0.010   0.962  1.00  0.00           C  
HETATM    6  S2  UNL     1      -0.796  -0.978  -0.267  1.00  0.00           S  
HETATM    7  C4  UNL     1      -2.122   0.089  -0.896  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.066   0.338   0.285  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.543  -0.972   0.688  1.00  0.00           N  
HETATM   10  C6  UNL     1      -4.158   1.248  -0.076  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.907   2.421  -0.445  1.00  0.00           O  
HETATM   12  O2  UNL     1      -5.458   0.778   0.001  1.00  0.00           O  
HETATM   13  C7  UNL     1       3.079   1.074  -0.224  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.933   1.433  -1.421  1.00  0.00           O  
HETATM   15  O4  UNL     1       2.686   2.006   0.739  1.00  0.00           O  
HETATM   16  H1  UNL     1       5.140  -1.435  -0.476  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.940  -1.048  -1.682  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.277  -0.099   1.051  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.297  -2.261   0.726  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.202  -1.663  -0.571  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.587   0.193   1.817  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.393   0.929   0.445  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.751   1.042  -1.290  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.660  -0.442  -1.706  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.423   0.750   1.107  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.987  -1.424  -0.158  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.708  -1.537   0.943  1.00  0.00           H  
HETATM   28  H13 UNL     1      -5.681  -0.130   0.381  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.412   2.939   0.546  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   13   18
CONECT    3    4   19   20
CONECT    4    5
CONECT    5    6   21   22
CONECT    6    7
CONECT    7    8   23   24
CONECT    8    9   10   25
CONECT    9   26   27
CONECT   10   11   11   12
CONECT   12   28
CONECT   13   14   14   15
CONECT   15   29
END

HMDB0251505
     RDKit          3D
Djenkolic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.5656   -0.6941   -0.9318 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -0.2212    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.3542    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -0.9926    1.6067 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    0.0103    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -0.9780   -0.2667 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    0.0894   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    0.3379    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -0.9721    0.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    1.2476   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    2.4209   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4585    0.7776    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    1.0740   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    1.4333   -1.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    2.0062    0.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395   -1.4353   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -1.0485   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -0.0988    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -2.2607    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018   -1.6633   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    0.1928    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    0.9294    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    1.0420   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -0.4415   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    0.7502    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -1.4235   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -1.5370    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809   -0.1300    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    2.9392    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Djenkolate	Generator

Chemical Formula

C₇H₁₄N₂O₄S₂

Average Molecular Weight

254.327

Monoisotopic Molecular Weight

254.039498326

IUPAC Name

2-amino-3-({[(2-amino-2-carboxyethyl)sulfanyl]methyl}sulfanyl)propanoic acid

Traditional Name

L-cysteine, S,S'-methylenebis-

CAS Registry Number

Not Available

SMILES

NC(CSCSCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

InChI Key

JMQMNWIBUCGUDO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cysteine and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	-3.8	ALOGPS
logP	-5.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.67	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	126.64 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	58.97 m³·mol⁻¹	ChemAxon
Polarizability	26.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	148.642	30932474
DeepCCS	[M-H]-	144.618	30932474
DeepCCS	[M-2H]-	182.24	30932474
DeepCCS	[M+Na]+	157.905	30932474
AllCCS	[M+H]+	150.9	32859911
AllCCS	[M+H-H2O]+	147.9	32859911
AllCCS	[M+NH4]+	153.6	32859911
AllCCS	[M+Na]+	154.4	32859911
AllCCS	[M-H]-	151.7	32859911
AllCCS	[M+Na-2H]-	152.8	32859911
AllCCS	[M+HCOO]-	154.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Djenkolic acid	NC(CSCSCC(N)C(O)=O)C(O)=O	3439.5	Standard polar	33892256
Djenkolic acid	NC(CSCSCC(N)C(O)=O)C(O)=O	2046.7	Standard non polar	33892256
Djenkolic acid	NC(CSCSCC(N)C(O)=O)C(O)=O	2542.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Djenkolic acid,3TMS,isomer #1	C[Si](C)(C)NC(CSCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2361.1	Semi standard non polar	33892256
Djenkolic acid,3TMS,isomer #1	C[Si](C)(C)NC(CSCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2384.9	Standard non polar	33892256
Djenkolic acid,3TMS,isomer #1	C[Si](C)(C)NC(CSCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3563.6	Standard polar	33892256
Djenkolic acid,3TMS,isomer #2	C[Si](C)(C)NC(CSCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2410.8	Semi standard non polar	33892256
Djenkolic acid,3TMS,isomer #2	C[Si](C)(C)NC(CSCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2380.4	Standard non polar	33892256
Djenkolic acid,3TMS,isomer #2	C[Si](C)(C)NC(CSCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3395.1	Standard polar	33892256
Djenkolic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CSCSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2498.0	Semi standard non polar	33892256
Djenkolic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CSCSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2441.0	Standard non polar	33892256
Djenkolic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CSCSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3816.1	Standard polar	33892256
Djenkolic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2511.6	Semi standard non polar	33892256
Djenkolic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2477.6	Standard non polar	33892256
Djenkolic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3669.1	Standard polar	33892256
Djenkolic acid,3TMS,isomer #5	C[Si](C)(C)NC(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2549.8	Semi standard non polar	33892256
Djenkolic acid,3TMS,isomer #5	C[Si](C)(C)NC(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2466.9	Standard non polar	33892256
Djenkolic acid,3TMS,isomer #5	C[Si](C)(C)NC(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3513.9	Standard polar	33892256
Djenkolic acid,4TMS,isomer #1	C[Si](C)(C)NC(CSCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2410.3	Semi standard non polar	33892256
Djenkolic acid,4TMS,isomer #1	C[Si](C)(C)NC(CSCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2447.1	Standard non polar	33892256
Djenkolic acid,4TMS,isomer #1	C[Si](C)(C)NC(CSCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2936.9	Standard polar	33892256
Djenkolic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2478.0	Semi standard non polar	33892256
Djenkolic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2527.1	Standard non polar	33892256
Djenkolic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3401.4	Standard polar	33892256
Djenkolic acid,4TMS,isomer #3	C[Si](C)(C)NC(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2530.8	Semi standard non polar	33892256
Djenkolic acid,4TMS,isomer #3	C[Si](C)(C)NC(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2541.9	Standard non polar	33892256
Djenkolic acid,4TMS,isomer #3	C[Si](C)(C)NC(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3093.8	Standard polar	33892256
Djenkolic acid,4TMS,isomer #4	C[Si](C)(C)NC(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2528.5	Semi standard non polar	33892256
Djenkolic acid,4TMS,isomer #4	C[Si](C)(C)NC(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2515.7	Standard non polar	33892256
Djenkolic acid,4TMS,isomer #4	C[Si](C)(C)NC(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3134.9	Standard polar	33892256
Djenkolic acid,4TMS,isomer #5	C[Si](C)(C)N(C(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2720.7	Semi standard non polar	33892256
Djenkolic acid,4TMS,isomer #5	C[Si](C)(C)N(C(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2636.3	Standard non polar	33892256
Djenkolic acid,4TMS,isomer #5	C[Si](C)(C)N(C(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3234.7	Standard polar	33892256
Djenkolic acid,5TMS,isomer #1	C[Si](C)(C)NC(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2506.9	Semi standard non polar	33892256
Djenkolic acid,5TMS,isomer #1	C[Si](C)(C)NC(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2572.8	Standard non polar	33892256
Djenkolic acid,5TMS,isomer #1	C[Si](C)(C)NC(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2768.9	Standard polar	33892256
Djenkolic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2676.6	Semi standard non polar	33892256
Djenkolic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2670.7	Standard non polar	33892256
Djenkolic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CSCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2924.3	Standard polar	33892256
Djenkolic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2679.9	Semi standard non polar	33892256
Djenkolic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2696.5	Standard non polar	33892256
Djenkolic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CSCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2665.0	Standard polar	33892256
Djenkolic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3006.4	Semi standard non polar	33892256
Djenkolic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2999.5	Standard non polar	33892256
Djenkolic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3572.6	Standard polar	33892256
Djenkolic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CSCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3062.5	Semi standard non polar	33892256
Djenkolic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CSCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2980.4	Standard non polar	33892256
Djenkolic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CSCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3442.8	Standard polar	33892256
Djenkolic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CSCSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3176.4	Semi standard non polar	33892256
Djenkolic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CSCSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3051.8	Standard non polar	33892256
Djenkolic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CSCSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3728.9	Standard polar	33892256
Djenkolic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3162.9	Semi standard non polar	33892256
Djenkolic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3049.6	Standard non polar	33892256
Djenkolic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3626.9	Standard polar	33892256
Djenkolic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CSCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3198.8	Semi standard non polar	33892256
Djenkolic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CSCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3034.9	Standard non polar	33892256
Djenkolic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CSCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3533.5	Standard polar	33892256
Djenkolic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(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	3225.3	Semi standard non polar	33892256
Djenkolic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(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	3155.5	Standard non polar	33892256
Djenkolic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(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	3255.0	Standard polar	33892256
Djenkolic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)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	3335.1	Semi standard non polar	33892256
Djenkolic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)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	3242.0	Standard non polar	33892256
Djenkolic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)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	3496.3	Standard polar	33892256
Djenkolic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(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	3395.4	Semi standard non polar	33892256
Djenkolic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(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	3222.0	Standard non polar	33892256
Djenkolic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(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	3330.1	Standard polar	33892256
Djenkolic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(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	3406.2	Semi standard non polar	33892256
Djenkolic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(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	3231.9	Standard non polar	33892256
Djenkolic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(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	3358.6	Standard polar	33892256
Djenkolic acid,4TBDMS,isomer #5	CC(C)(C)[Si](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	3530.4	Semi standard non polar	33892256
Djenkolic acid,4TBDMS,isomer #5	CC(C)(C)[Si](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	3279.0	Standard non polar	33892256
Djenkolic acid,4TBDMS,isomer #5	CC(C)(C)[Si](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	3414.0	Standard polar	33892256
Djenkolic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(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	3551.3	Semi standard non polar	33892256
Djenkolic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(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	3395.9	Standard non polar	33892256
Djenkolic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(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	3201.8	Standard polar	33892256
Djenkolic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CSCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3738.9	Semi standard non polar	33892256
Djenkolic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CSCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3459.4	Standard non polar	33892256
Djenkolic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CSCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3251.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00du-9410000000-dd312e4c8a458000f5bc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Djenkolic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	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 - Djenkolic acid 10V, Positive-QTOF	splash10-0a4r-4590000000-f6170a244b3d9496d471	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Djenkolic acid 20V, Positive-QTOF	splash10-00di-6910000000-b67cdc226284e7f07b23	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Djenkolic acid 40V, Positive-QTOF	splash10-000f-9500000000-b92476bd51ee3fcbd4ce	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Djenkolic acid 10V, Negative-QTOF	splash10-0uyi-3940000000-b519ca2d390877df10ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Djenkolic acid 20V, Negative-QTOF	splash10-01b9-5910000000-7d0937e3a9b5005d57e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Djenkolic acid 40V, Negative-QTOF	splash10-002r-9000000000-4bb5250648ecc181593f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Djenkolic acid 10V, Positive-QTOF	splash10-0a4i-0590000000-ad030bf2e1e1bb6b7db4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Djenkolic acid 20V, Positive-QTOF	splash10-01ei-7900000000-4ffaebad339d6f42c0c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Djenkolic acid 40V, Positive-QTOF	splash10-00b9-9100000000-b614808cd4e0b50b257e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Djenkolic acid 10V, Negative-QTOF	splash10-004i-9000000000-cc195c2a939fd12bc1de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Djenkolic acid 20V, Negative-QTOF	splash10-004i-9000000000-a0d11571698d604ce4d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Djenkolic acid 40V, Negative-QTOF	splash10-004i-9000000000-6c3889a5ff21d5290855	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00001356

Chemspider ID

222003

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Djenkolic acid

METLIN ID

Not Available

PubChem Compound

253305

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 Djenkolic acid (HMDB0251505)

MOL for HMDB0251505 (Djenkolic acid)

3D MOL for HMDB0251505 (Djenkolic acid)

3D SDF for HMDB0251505 (Djenkolic acid)

3D-SDF for HMDB0251505 (Djenkolic acid)

PDB for HMDB0251505 (Djenkolic acid)

3D PDB for HMDB0251505 (Djenkolic acid)

SMILES for HMDB0251505 (Djenkolic acid)

INCHI for HMDB0251505 (Djenkolic acid)

Structure for HMDB0251505 (Djenkolic acid)

3D Structure for HMDB0251505 (Djenkolic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra