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Showing metabocard for HMBOA trihexose (HMDB0304553)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 10:40:35 UTC
Update Date2021-09-24 10:40:35 UTC
HMDB IDHMDB0304553
Secondary Accession NumbersNone
Metabolite Identification
Common NameHMBOA trihexose
Description3-methyl-2-(trimethylazaniumyl)pentanoate belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine 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 very few articles have been published on 3-methyl-2-(trimethylazaniumyl)pentanoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304553 (HMBOA trihexose)


  Mrv1652308141918262D          

 12 11  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
Download

3D MOL for HMDB0304553 (HMBOA trihexose)

HMDB0304553
     RDKit          3D
HMBOA trihexose
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.2867    1.1525    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.0298    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -0.9770    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -1.5064   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -0.7177    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -1.8984   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -2.2028   -0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -2.7987   -1.0767 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0780    0.4288   -0.1890 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7870    1.6936    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    0.5796   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    0.3350   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    1.2499    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    1.2939   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    2.0764    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -0.6342    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    0.2415    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -1.8830    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -1.2101   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -1.0269   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -2.5902   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -0.7803    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    2.3804   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    2.3009    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    1.5816    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    1.3619   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    0.9151   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -0.3355   -2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    1.3596   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -0.1724   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -0.1869    0.8170 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
M  CHG  2   8  -1   9   1
M  END
Download

3D SDF for HMDB0304553 (HMBOA trihexose)


  Mrv1652308141918262D          

 12 11  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
> <DATABASE_ID>
HMDB0304553

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(C([O-])=O)[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO2/c1-6-7(2)8(9(11)12)10(3,4)5/h7-8H,6H2,1-5H3

> <INCHI_KEY>
WEFWRGFGKPRQQC-UHFFFAOYSA-N

> <FORMULA>
C9H19NO2

> <MOLECULAR_WEIGHT>
173.256

> <EXACT_MASS>
173.141578856

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
19.517075870225636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2-(trimethylazaniumyl)pentanoate

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-2.593355713805079

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6850082994733757

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
70.91390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-(trimethylammonio)pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304553 (HMBOA trihexose)

HMDB0304553
     RDKit          3D
HMBOA trihexose
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.2867    1.1525    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.0298    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -0.9770    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -1.5064   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -0.7177    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -1.8984   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -2.2028   -0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -2.7987   -1.0767 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0780    0.4288   -0.1890 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7870    1.6936    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    0.5796   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    0.3350   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    1.2499    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    1.2939   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    2.0764    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -0.6342    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    0.2415    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -1.8830    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -1.2101   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -1.0269   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -2.5902   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -0.7803    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    2.3804   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    2.3009    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    1.5816    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    1.3619   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    0.9151   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -0.3355   -2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    1.3596   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -0.1724   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -0.1869    0.8170 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
M  CHG  2   8  -1   9   1
M  END
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PDB for HMDB0304553 (HMBOA trihexose)

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.311  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.977  -1.334   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0       4.977  -4.414   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.310  -4.414   0.000  0.00  0.00           O-1
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5   10                                                            
CONECT    6    1    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   11   12                                                  
CONECT   10    3    4    5    8                                             
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0304553 (HMBOA trihexose)

COMPND    HMDB0304553
HETATM    1  C1  UNL     1       2.287   1.153   0.570  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.787  -0.030   1.301  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.873  -0.977   0.633  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.601  -1.506  -0.586  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.540  -0.718   0.395  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.153  -1.898  -0.281  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.386  -2.203  -0.199  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.446  -2.799  -1.077  1.00  0.00           O1-
HETATM    9  N1  UNL     1      -1.078   0.429  -0.189  1.00  0.00           N1+
HETATM   10  C7  UNL     1      -0.787   1.694   0.451  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.861   0.580  -1.614  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.542   0.335  -0.130  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.418   1.250   0.566  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.933   1.294  -0.449  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.982   2.076   1.149  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.724  -0.634   1.536  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.453   0.241   2.351  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.914  -1.883   1.341  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.125  -1.210  -1.542  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.632  -1.027  -0.680  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.748  -2.590  -0.502  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.027  -0.780   1.436  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.185   2.380  -0.207  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.726   2.301   0.576  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.408   1.582   1.467  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.596   1.362  -1.965  1.00  0.00           H  
HETATM   27  H15 UNL     1       0.105   0.915  -1.928  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.135  -0.335  -2.177  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.980   1.360  -0.033  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.938  -0.172  -1.029  1.00  0.00           H  
HETATM   31  H19 UNL     1      -2.792  -0.187   0.817  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    5   18
CONECT    4   19   20   21
CONECT    5    6    9   22
CONECT    6    7    7    8
CONECT    9   10   11   12
CONECT   10   23   24   25
CONECT   11   26   27   28
CONECT   12   29   30   31
END
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SMILES for HMDB0304553 (HMBOA trihexose)

CCC(C)C(C([O-])=O)[N+](C)(C)C
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INCHI for HMDB0304553 (HMBOA trihexose)

InChI=1S/C9H19NO2/c1-6-7(2)8(9(11)12)10(3,4)5/h7-8H,6H2,1-5H3
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Synonyms
ValueSource
3-Methyl-2-(trimethylazaniumyl)pentanoic acidGenerator
Chemical FormulaC9H19NO2
Average Molecular Weight173.256
Monoisotopic Molecular Weight173.141578856
IUPAC Name3-methyl-2-(trimethylazaniumyl)pentanoate
Traditional Name3-methyl-2-(trimethylammonio)pentanoate
CAS Registry NumberNot Available
SMILES
CCC(C)C(C([O-])=O)[N+](C)(C)C
InChI Identifier
InChI=1S/C9H19NO2/c1-6-7(2)8(9(11)12)10(3,4)5/h7-8H,6H2,1-5H3
InChI KeyWEFWRGFGKPRQQC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentIsoleucine and derivatives
Alternative Parents
Substituents
  • Isoleucine or derivatives
  • Alpha-amino acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acid
  • Fatty acyl
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxide
  • Organic salt
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP-2ALOGPS
logP-2.6ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)2.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity70.91 m³·mol⁻¹ChemAxon
Polarizability19.52 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
AllCCS[M+H]+137.30532859911
AllCCS[M+H-H2O]+133.69332859911
AllCCS[M+Na]+141.62832859911
AllCCS[M+NH4]+140.66232859911
AllCCS[M-H]-147.90932859911
AllCCS[M+Na-2H]-149.50332859911
AllCCS[M+HCOO]-151.30532859911
DeepCCS[M+H]+149.63330932474
DeepCCS[M-H]-147.23730932474
DeepCCS[M-2H]-180.46230932474
DeepCCS[M+Na]+155.62230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.231 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.05 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1044.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid252.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid127.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid161.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid65.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid362.0 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 Acid347.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)545.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1006.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid250.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1294.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid176.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid274.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate379.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA360.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water29.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093489
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available