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Showing metabocard for Ne,Ne dimethyllysine (HMDB0013287)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-11-30 15:52:19 UTC
Update Date2023-02-21 17:17:58 UTC
HMDB IDHMDB0013287
Secondary Accession Numbers
  • HMDB13287
Metabolite Identification
Common NameNe,Ne dimethyllysine
DescriptionNe,Ne dimethyllysine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on Ne,Ne dimethyllysine.
Structure
Data?1676999878
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013287 (Ne,Ne dimethyllysine)


  Mrv1652303102016522D          

 12 11  0  0  0  0            999 V2000
    6.6198  -10.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448  -10.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948  -11.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074   -9.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9198  -11.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323  -12.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3324  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574  -11.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199  -10.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0013287 (Ne,Ne dimethyllysine)

HMDB0013287
     RDKit          3D
Ne,Ne dimethyllysine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.7283   -1.2921   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    0.0982   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    0.6778   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    0.8227    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    0.3518    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    0.5447   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    0.0125    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    0.0866   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -0.6389   -1.7082 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417   -0.4148    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -1.3197   -0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    0.1224    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -1.2941    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -1.8687   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -1.7050   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    1.5461   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172   -0.1340   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    0.9080    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    0.6926    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    1.9009    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    0.9613    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -0.6911    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    1.5966   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   -0.0676   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -1.0082    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.6712    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616    1.1601   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -0.1674   -2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -1.6367   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    0.0846    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
M  END
Download

3D SDF for HMDB0013287 (Ne,Ne dimethyllysine)


  Mrv1652303102016522D          

 12 11  0  0  0  0            999 V2000
    6.6198  -10.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448  -10.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948  -11.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074   -9.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9198  -11.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323  -12.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3324  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574  -11.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199  -10.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013287

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCCCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)

> <INCHI_KEY>
XXEWFEBMSGLYBY-UHFFFAOYSA-N

> <FORMULA>
C8H18N2O2

> <MOLECULAR_WEIGHT>
174.2407

> <EXACT_MASS>
174.13682783

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.01931653779815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(dimethylamino)hexanoic acid

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-2.712961011238819

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.842087440876693

> <JCHEM_PKA_STRONGEST_BASIC>
9.979156400775684

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
47.8788

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-dimethyl-lysine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013287 (Ne,Ne dimethyllysine)

HMDB0013287
     RDKit          3D
Ne,Ne dimethyllysine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.7283   -1.2921   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    0.0982   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    0.6778   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    0.8227    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    0.3518    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    0.5447   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    0.0125    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    0.0866   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -0.6389   -1.7082 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417   -0.4148    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -1.3197   -0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    0.1224    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -1.2941    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -1.8687   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -1.7050   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    1.5461   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172   -0.1340   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    0.9080    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    0.6926    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    1.9009    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    0.9613    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -0.6911    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    1.5966   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   -0.0676   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -1.0082    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.6712    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616    1.1601   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -0.1674   -2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -1.6367   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    0.0846    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
M  END
Download

PDB for HMDB0013287 (Ne,Ne dimethyllysine)

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  N   UNK     0      12.357 -19.426   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      13.897 -19.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.667 -20.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.207 -20.760   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.977 -22.094   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.587 -18.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.587 -20.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.517 -22.094   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      19.287 -23.427   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      19.287 -20.760   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.827 -20.760   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      18.517 -19.426   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0013287 (Ne,Ne dimethyllysine)

COMPND    HMDB0013287
HETATM    1  C1  UNL     1      -2.728  -1.292  -0.195  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.484   0.098  -0.531  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.809   0.678  -0.821  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.967   0.823   0.628  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.599   0.352   0.989  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.411   0.545  -0.128  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.705   0.013   0.435  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.875   0.087  -0.480  1.00  0.00           C  
HETATM    9  N2  UNL     1       2.717  -0.639  -1.708  1.00  0.00           N  
HETATM   10  C8  UNL     1       4.042  -0.415   0.267  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.740  -1.320  -0.215  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.350   0.122   1.493  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.416  -1.294   0.679  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.816  -1.869  -0.035  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.336  -1.705  -1.048  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.734   1.546  -1.477  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.417  -0.134  -1.266  1.00  0.00           H  
HETATM   18  H6  UNL     1      -4.247   0.908   0.171  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.689   0.693   1.458  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.951   1.901   0.371  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.263   0.961   1.875  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.539  -0.691   1.295  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.462   1.597  -0.410  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.081  -0.068  -1.009  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.539  -1.008   0.802  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.939   0.671   1.320  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.062   1.160  -0.733  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.346  -0.167  -2.424  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.980  -1.637  -1.611  1.00  0.00           H  
HETATM   30  H18 UNL     1       3.748   0.085   2.308  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4
CONECT    3   16   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   10   27
CONECT    9   28   29
CONECT   10   11   11   12
CONECT   12   30
END
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SMILES for HMDB0013287 (Ne,Ne dimethyllysine)

CN(C)CCCCC(N)C(O)=O
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INCHI for HMDB0013287 (Ne,Ne dimethyllysine)

InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
epsilon N-DimethyllysineHMDB
N epsilon,N epsilon DimethyllysineHMDB
N epsilon,N epsilon-Dimethyl-lysineHMDB
N(6),N(6)-DimethyllysineHMDB
N,N-Dimethyl lysineMeSH, HMDB
2-Amino-6-(dimethylamino)hexanoateGenerator
Chemical FormulaC8H18N2O2
Average Molecular Weight174.2407
Monoisotopic Molecular Weight174.13682783
IUPAC Name2-amino-6-(dimethylamino)hexanoic acid
Traditional NameN-dimethyl-lysine
CAS Registry NumberNot Available
SMILES
CN(C)CCCCC(N)C(O)=O
InChI Identifier
InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)
InChI KeyXXEWFEBMSGLYBY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty acyl
  • Fatty acid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility170 g/LALOGPS
logP-1.6ALOGPS
logP-2.7ChemAxon
logS-0.01ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)9.98ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.56 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity47.88 m³·mol⁻¹ChemAxon
Polarizability20.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.25731661259
DarkChem[M-H]-137.83931661259
DeepCCS[M+H]+138.430932474
DeepCCS[M-H]-134.99830932474
DeepCCS[M-2H]-172.1130932474
DeepCCS[M+Na]+147.31330932474
AllCCS[M+H]+142.332859911
AllCCS[M+H-H2O]+138.532859911
AllCCS[M+NH4]+145.832859911
AllCCS[M+Na]+146.832859911
AllCCS[M-H]-141.032859911
AllCCS[M+Na-2H]-142.832859911
AllCCS[M+HCOO]-144.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 1.32 minutes32390414
Predicted by Siyang on May 30, 20228.745 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.16 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid436.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid356.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid252.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid58.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid170.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid62.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid299.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid249.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1049.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid565.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid42.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid512.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid179.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid219.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1146.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA776.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water360.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ne,Ne dimethyllysineCN(C)CCCCC(N)C(O)=O2157.4Standard polar33892256
Ne,Ne dimethyllysineCN(C)CCCCC(N)C(O)=O1497.1Standard non polar33892256
Ne,Ne dimethyllysineCN(C)CCCCC(N)C(O)=O1483.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ne,Ne dimethyllysine,1TMS,isomer #1CN(C)CCCCC(N)C(=O)O[Si](C)(C)C1497.5Semi standard non polar33892256
Ne,Ne dimethyllysine,1TMS,isomer #2CN(C)CCCCC(N[Si](C)(C)C)C(=O)O1604.0Semi standard non polar33892256
Ne,Ne dimethyllysine,2TMS,isomer #1CN(C)CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1607.6Semi standard non polar33892256
Ne,Ne dimethyllysine,2TMS,isomer #1CN(C)CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1607.9Standard non polar33892256
Ne,Ne dimethyllysine,2TMS,isomer #1CN(C)CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1819.5Standard polar33892256
Ne,Ne dimethyllysine,2TMS,isomer #2CN(C)CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1801.6Semi standard non polar33892256
Ne,Ne dimethyllysine,2TMS,isomer #2CN(C)CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1645.4Standard non polar33892256
Ne,Ne dimethyllysine,2TMS,isomer #2CN(C)CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2008.4Standard polar33892256
Ne,Ne dimethyllysine,3TMS,isomer #1CN(C)CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1845.4Semi standard non polar33892256
Ne,Ne dimethyllysine,3TMS,isomer #1CN(C)CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1732.6Standard non polar33892256
Ne,Ne dimethyllysine,3TMS,isomer #1CN(C)CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1770.7Standard polar33892256
Ne,Ne dimethyllysine,1TBDMS,isomer #1CN(C)CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C1731.2Semi standard non polar33892256
Ne,Ne dimethyllysine,1TBDMS,isomer #2CN(C)CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O1834.1Semi standard non polar33892256
Ne,Ne dimethyllysine,2TBDMS,isomer #1CN(C)CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2057.4Semi standard non polar33892256
Ne,Ne dimethyllysine,2TBDMS,isomer #1CN(C)CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2015.5Standard non polar33892256
Ne,Ne dimethyllysine,2TBDMS,isomer #1CN(C)CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2066.2Standard polar33892256
Ne,Ne dimethyllysine,2TBDMS,isomer #2CN(C)CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2202.2Semi standard non polar33892256
Ne,Ne dimethyllysine,2TBDMS,isomer #2CN(C)CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2067.5Standard non polar33892256
Ne,Ne dimethyllysine,2TBDMS,isomer #2CN(C)CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2172.7Standard polar33892256
Ne,Ne dimethyllysine,3TBDMS,isomer #1CN(C)CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2467.9Semi standard non polar33892256
Ne,Ne dimethyllysine,3TBDMS,isomer #1CN(C)CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2312.9Standard non polar33892256
Ne,Ne dimethyllysine,3TBDMS,isomer #1CN(C)CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2138.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ne,Ne dimethyllysine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-9100000000-1eabf04ba3e811a2e88c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ne,Ne dimethyllysine GC-MS (1 TMS) - 70eV, Positivesplash10-05i0-9200000000-7a80ef25797ef0f78caa2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ne,Ne dimethyllysine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 10V, Positive-QTOFsplash10-004i-0900000000-9c1f1f434447489470942015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 20V, Positive-QTOFsplash10-004i-2900000000-f3b1b02f91352c7d19a22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 40V, Positive-QTOFsplash10-0kgx-9200000000-1c21f64c7ad8dd0b89042015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 10V, Negative-QTOFsplash10-00di-0900000000-8cffce70902e1e3f931c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 20V, Negative-QTOFsplash10-05fr-1900000000-c2f71ab0e3a715c0bd492015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 40V, Negative-QTOFsplash10-00ec-9300000000-742644451b8098d05e232015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 10V, Negative-QTOFsplash10-00di-0900000000-6d752cc19fe93aa0b6ee2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 20V, Negative-QTOFsplash10-00di-0900000000-3fbd7f0a01608d0fd9152021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 40V, Negative-QTOFsplash10-0006-9000000000-f41c946c80b8fe8903912021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 10V, Positive-QTOFsplash10-004i-0900000000-7ab83a601c34cb386ad32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 20V, Positive-QTOFsplash10-001i-9300000000-d8753de8709e5bcdb4eb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ne,Ne dimethyllysine 40V, Positive-QTOFsplash10-0ac9-9000000000-58ee9abd9b7e4693ce402021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029364
KNApSAcK IDNot Available
Chemspider ID3676766
KEGG Compound IDC05545
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4478779
PDB IDNot Available
ChEBI ID172425
Food Biomarker OntologyNot Available
VMH IDNDMELYS
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available