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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:48:00 UTC

Update Date

2021-09-26 23:08:28 UTC

HMDB ID

HMDB0254467

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mergepta

Description

Mergepta, also known as 2-mmgetpa or mgta CPD, belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. Based on a literature review very few articles have been published on Mergepta. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mergepta is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mergepta 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

HMDB0254467
     RDKit          3D
Mergepta
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.4647    0.8801    0.0852 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -0.3239    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -1.4471    0.9008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -0.4901    0.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    0.5180   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -0.1649   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -1.5164   -0.5826 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -0.9288    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -0.5261   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    0.0028    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    1.4268    1.9568 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    0.0750   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    0.0649   -2.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    0.7708   -1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    1.6966    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    1.0058   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -1.9595    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.6737    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    1.3693   -0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322    0.9306    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    0.6309   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -0.4776   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -0.0516    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -1.6797    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -1.5992   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -0.7712    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.3572    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    2.2304    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307    1.6505   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
  9 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
M  END

  Mrv1652309112115482D          

 14 13  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254467

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCSCC(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N3O2S2/c8-7(9)10-1-2-14-4-5(3-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)

> <INCHI_KEY>
AKPKWZRKZOAAAZ-UHFFFAOYSA-N

> <FORMULA>
C7H15N3O2S2

> <MOLECULAR_WEIGHT>
237.34

> <EXACT_MASS>
237.060569083

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.959991936844148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({2-[(diaminomethylidene)amino]ethyl}sulfanyl)-2-(sulfanylmethyl)propanoic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-1.7416700574556434

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.132992109323538

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.202156922319972

> <JCHEM_PKA_STRONGEST_BASIC>
11.598661002707162

> <JCHEM_POLAR_SURFACE_AREA>
101.69999999999999

> <JCHEM_REFRACTIVITY>
60.677499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[(diaminomethylidene)amino]ethyl}sulfanyl)-2-(sulfanylmethyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254467
     RDKit          3D
Mergepta
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.4647    0.8801    0.0852 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -0.3239    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -1.4471    0.9008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -0.4901    0.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    0.5180   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -0.1649   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -1.5164   -0.5826 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -0.9288    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -0.5261   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    0.0028    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    1.4268    1.9568 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    0.0750   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    0.0649   -2.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    0.7708   -1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    1.6966    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    1.0058   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -1.9595    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.6737    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    1.3693   -0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322    0.9306    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    0.6309   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -0.4776   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -0.0516    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -1.6797    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -1.5992   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -0.7712    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.3572    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    2.2304    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307    1.6505   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
  9 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       3.850  -4.001   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       8.470  -6.668   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.470  -4.001   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       0.000  -2.667   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.310  -1.334   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0254467
HETATM    1  N1  UNL     1       4.465   0.880   0.085  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.788  -0.324   0.398  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.525  -1.447   0.901  1.00  0.00           N  
HETATM    4  N3  UNL     1       2.521  -0.490   0.253  1.00  0.00           N  
HETATM    5  C2  UNL     1       1.636   0.518  -0.242  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.746  -0.165  -1.325  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.175  -1.516  -0.583  1.00  0.00           S  
HETATM    8  C4  UNL     1      -1.443  -0.929   0.511  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.748  -0.526  -0.006  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.618   0.003   1.143  1.00  0.00           C  
HETATM   11  S2  UNL     1      -2.874   1.427   1.957  1.00  0.00           S  
HETATM   12  C7  UNL     1      -2.989   0.075  -1.282  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.261   0.065  -2.272  1.00  0.00           O  
HETATM   14  O2  UNL     1      -4.219   0.771  -1.451  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.310   1.697   0.710  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.103   1.006  -0.726  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.113  -1.960   0.221  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.420  -1.674   1.906  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.157   1.369  -0.746  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.932   0.931   0.501  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.056   0.631  -1.630  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.392  -0.478  -2.174  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.994  -0.052   1.074  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.635  -1.680   1.346  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.300  -1.599  -0.154  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.799  -0.771   1.888  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.599   0.357   0.727  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.279   2.230   0.943  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.231   1.650  -1.975  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    4    4
CONECT    3   17   18
CONECT    4    5
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8
CONECT    8    9   23   24
CONECT    9   10   12   25
CONECT   10   11   26   27
CONECT   11   28
CONECT   12   13   13   14
CONECT   14   29
END

HMDB0254467
     RDKit          3D
Mergepta
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.4647    0.8801    0.0852 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -0.3239    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -1.4471    0.9008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -0.4901    0.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    0.5180   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -0.1649   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -1.5164   -0.5826 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -0.9288    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -0.5261   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    0.0028    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    1.4268    1.9568 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    0.0750   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    0.0649   -2.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    0.7708   -1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    1.6966    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    1.0058   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -1.9595    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.6737    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    1.3693   -0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322    0.9306    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    0.6309   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -0.4776   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -0.0516    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -1.6797    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -1.5992   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -0.7712    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.3572    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    2.2304    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307    1.6505   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
  9 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-MMGETPA	HMDB
2-Mercaptomethyl-3-guanidinoethylthiopropanoic acid	HMDB
2-Mercaptomethyl-3-guanidinoethylthiopropionic acid	HMDB
MERGETPA	HMDB
MGTA CPD	HMDB
Plummer's carboxypeptidase inhibitor	HMDB

Chemical Formula

C₇H₁₅N₃O₂S₂

Average Molecular Weight

237.34

Monoisotopic Molecular Weight

237.060569083

IUPAC Name

3-({2-[(diaminomethylidene)amino]ethyl}sulfanyl)-2-(sulfanylmethyl)propanoic acid

Traditional Name

3-({2-[(diaminomethylidene)amino]ethyl}sulfanyl)-2-(sulfanylmethyl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(N)=NCCSCC(CS)C(O)=O

InChI Identifier

InChI=1S/C7H15N3O2S2/c8-7(9)10-1-2-14-4-5(3-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)

InChI Key

AKPKWZRKZOAAAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Branched fatty acids

Alternative Parents

Substituents

Branched fatty acid
Guanidine
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Carboximidamide
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alkylthiol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	-0.29	ALOGPS
logP	-1.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	11.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	101.7 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	60.68 m³·mol⁻¹	ChemAxon
Polarizability	24.96 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
DeepCCS	[M+H]+	154.817	30932474
DeepCCS	[M-H]-	150.892	30932474
DeepCCS	[M-2H]-	188.406	30932474
DeepCCS	[M+Na]+	164.07	30932474
AllCCS	[M+H]+	148.7	32859911
AllCCS	[M+H-H2O]+	145.5	32859911
AllCCS	[M+NH4]+	151.6	32859911
AllCCS	[M+Na]+	152.5	32859911
AllCCS	[M-H]-	150.1	32859911
AllCCS	[M+Na-2H]-	151.6	32859911
AllCCS	[M+HCOO]-	153.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.1416 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.62 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	932.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	280.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	41.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	287.0 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	288.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	904.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	632.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	38.7 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	805.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	175.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	162.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	623.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	541.5 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	299.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mergepta	NC(N)=NCCSCC(CS)C(O)=O	3281.2	Standard polar	33892256
Mergepta	NC(N)=NCCSCC(CS)C(O)=O	1925.9	Standard non polar	33892256
Mergepta	NC(N)=NCCSCC(CS)C(O)=O	2557.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mergepta,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CSCCN=C(N)N)CS[Si](C)(C)C	2316.5	Semi standard non polar	33892256
Mergepta,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CSCCN=C(N)N)CS[Si](C)(C)C	2240.9	Standard non polar	33892256
Mergepta,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CSCCN=C(N)N)CS[Si](C)(C)C	4260.2	Standard polar	33892256
Mergepta,2TMS,isomer #2	C[Si](C)(C)NC(N)=NCCSCC(CS)C(=O)O[Si](C)(C)C	2435.5	Semi standard non polar	33892256
Mergepta,2TMS,isomer #2	C[Si](C)(C)NC(N)=NCCSCC(CS)C(=O)O[Si](C)(C)C	2139.2	Standard non polar	33892256
Mergepta,2TMS,isomer #2	C[Si](C)(C)NC(N)=NCCSCC(CS)C(=O)O[Si](C)(C)C	3652.9	Standard polar	33892256
Mergepta,2TMS,isomer #3	C[Si](C)(C)NC(N)=NCCSCC(CS[Si](C)(C)C)C(=O)O	2513.7	Semi standard non polar	33892256
Mergepta,2TMS,isomer #3	C[Si](C)(C)NC(N)=NCCSCC(CS[Si](C)(C)C)C(=O)O	2309.9	Standard non polar	33892256
Mergepta,2TMS,isomer #3	C[Si](C)(C)NC(N)=NCCSCC(CS[Si](C)(C)C)C(=O)O	4228.4	Standard polar	33892256
Mergepta,2TMS,isomer #4	C[Si](C)(C)NC(=NCCSCC(CS)C(=O)O)N[Si](C)(C)C	2541.7	Semi standard non polar	33892256
Mergepta,2TMS,isomer #4	C[Si](C)(C)NC(=NCCSCC(CS)C(=O)O)N[Si](C)(C)C	2131.8	Standard non polar	33892256
Mergepta,2TMS,isomer #4	C[Si](C)(C)NC(=NCCSCC(CS)C(=O)O)N[Si](C)(C)C	3619.4	Standard polar	33892256
Mergepta,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCSCC(CS)C(=O)O)[Si](C)(C)C	2479.5	Semi standard non polar	33892256
Mergepta,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCSCC(CS)C(=O)O)[Si](C)(C)C	2329.7	Standard non polar	33892256
Mergepta,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCSCC(CS)C(=O)O)[Si](C)(C)C	3802.9	Standard polar	33892256
Mergepta,3TMS,isomer #1	C[Si](C)(C)NC(N)=NCCSCC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2468.7	Semi standard non polar	33892256
Mergepta,3TMS,isomer #1	C[Si](C)(C)NC(N)=NCCSCC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2247.1	Standard non polar	33892256
Mergepta,3TMS,isomer #1	C[Si](C)(C)NC(N)=NCCSCC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	4006.8	Standard polar	33892256
Mergepta,3TMS,isomer #2	C[Si](C)(C)NC(=NCCSCC(CS)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2540.8	Semi standard non polar	33892256
Mergepta,3TMS,isomer #2	C[Si](C)(C)NC(=NCCSCC(CS)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2133.1	Standard non polar	33892256
Mergepta,3TMS,isomer #2	C[Si](C)(C)NC(=NCCSCC(CS)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	3326.1	Standard polar	33892256
Mergepta,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)CSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	2436.5	Semi standard non polar	33892256
Mergepta,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)CSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	2312.4	Standard non polar	33892256
Mergepta,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)CSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	3557.4	Standard polar	33892256
Mergepta,3TMS,isomer #4	C[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	2631.7	Semi standard non polar	33892256
Mergepta,3TMS,isomer #4	C[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	2255.1	Standard non polar	33892256
Mergepta,3TMS,isomer #4	C[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	3908.7	Standard polar	33892256
Mergepta,3TMS,isomer #5	C[Si](C)(C)SCC(CSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2558.8	Semi standard non polar	33892256
Mergepta,3TMS,isomer #5	C[Si](C)(C)SCC(CSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2452.7	Standard non polar	33892256
Mergepta,3TMS,isomer #5	C[Si](C)(C)SCC(CSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4011.1	Standard polar	33892256
Mergepta,3TMS,isomer #6	C[Si](C)(C)NC(=NCCSCC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2558.2	Semi standard non polar	33892256
Mergepta,3TMS,isomer #6	C[Si](C)(C)NC(=NCCSCC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2329.3	Standard non polar	33892256
Mergepta,3TMS,isomer #6	C[Si](C)(C)NC(=NCCSCC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3347.8	Standard polar	33892256
Mergepta,4TMS,isomer #1	C[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2612.1	Semi standard non polar	33892256
Mergepta,4TMS,isomer #1	C[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2220.7	Standard non polar	33892256
Mergepta,4TMS,isomer #1	C[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	3544.1	Standard polar	33892256
Mergepta,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CS[Si](C)(C)C	2505.6	Semi standard non polar	33892256
Mergepta,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CS[Si](C)(C)C	2388.0	Standard non polar	33892256
Mergepta,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CS[Si](C)(C)C	3818.6	Standard polar	33892256
Mergepta,4TMS,isomer #3	C[Si](C)(C)NC(=NCCSCC(CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2510.8	Semi standard non polar	33892256
Mergepta,4TMS,isomer #3	C[Si](C)(C)NC(=NCCSCC(CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2344.8	Standard non polar	33892256
Mergepta,4TMS,isomer #3	C[Si](C)(C)NC(=NCCSCC(CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3124.1	Standard polar	33892256
Mergepta,4TMS,isomer #4	C[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2633.4	Semi standard non polar	33892256
Mergepta,4TMS,isomer #4	C[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2440.0	Standard non polar	33892256
Mergepta,4TMS,isomer #4	C[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3431.1	Standard polar	33892256
Mergepta,4TMS,isomer #5	C[Si](C)(C)N(C(=NCCSCC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2595.0	Semi standard non polar	33892256
Mergepta,4TMS,isomer #5	C[Si](C)(C)N(C(=NCCSCC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2517.1	Standard non polar	33892256
Mergepta,4TMS,isomer #5	C[Si](C)(C)N(C(=NCCSCC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3116.3	Standard polar	33892256
Mergepta,5TMS,isomer #1	C[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2558.1	Semi standard non polar	33892256
Mergepta,5TMS,isomer #1	C[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2404.1	Standard non polar	33892256
Mergepta,5TMS,isomer #1	C[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3091.5	Standard polar	33892256
Mergepta,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)CSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2565.4	Semi standard non polar	33892256
Mergepta,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)CSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2542.1	Standard non polar	33892256
Mergepta,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)CSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2945.9	Standard polar	33892256
Mergepta,5TMS,isomer #3	C[Si](C)(C)SCC(CSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2667.0	Semi standard non polar	33892256
Mergepta,5TMS,isomer #3	C[Si](C)(C)SCC(CSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2624.9	Standard non polar	33892256
Mergepta,5TMS,isomer #3	C[Si](C)(C)SCC(CSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3008.9	Standard polar	33892256
Mergepta,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CS[Si](C)(C)C	2601.6	Semi standard non polar	33892256
Mergepta,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CS[Si](C)(C)C	2602.4	Standard non polar	33892256
Mergepta,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CS[Si](C)(C)C	2696.7	Standard polar	33892256
Mergepta,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CSCCN=C(N)N)CS[Si](C)(C)C(C)(C)C	2807.2	Semi standard non polar	33892256
Mergepta,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CSCCN=C(N)N)CS[Si](C)(C)C(C)(C)C	2723.6	Standard non polar	33892256
Mergepta,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CSCCN=C(N)N)CS[Si](C)(C)C(C)(C)C	4291.5	Standard polar	33892256
Mergepta,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NCCSCC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2885.3	Semi standard non polar	33892256
Mergepta,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NCCSCC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2558.9	Standard non polar	33892256
Mergepta,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NCCSCC(CS)C(=O)O[Si](C)(C)C(C)(C)C	3762.1	Standard polar	33892256
Mergepta,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCSCC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2980.3	Semi standard non polar	33892256
Mergepta,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCSCC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2701.9	Standard non polar	33892256
Mergepta,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCSCC(CS[Si](C)(C)C(C)(C)C)C(=O)O	4205.3	Standard polar	33892256
Mergepta,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS)C(=O)O)N[Si](C)(C)C(C)(C)C	2997.4	Semi standard non polar	33892256
Mergepta,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS)C(=O)O)N[Si](C)(C)C(C)(C)C	2541.0	Standard non polar	33892256
Mergepta,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS)C(=O)O)N[Si](C)(C)C(C)(C)C	3596.9	Standard polar	33892256
Mergepta,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCSCC(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2906.2	Semi standard non polar	33892256
Mergepta,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCSCC(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2723.0	Standard non polar	33892256
Mergepta,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCSCC(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3848.0	Standard polar	33892256
Mergepta,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCSCC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3151.2	Semi standard non polar	33892256
Mergepta,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCSCC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2831.8	Standard non polar	33892256
Mergepta,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCSCC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4064.7	Standard polar	33892256
Mergepta,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3185.9	Semi standard non polar	33892256
Mergepta,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2661.5	Standard non polar	33892256
Mergepta,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3462.1	Standard polar	33892256
Mergepta,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)CSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3063.3	Semi standard non polar	33892256
Mergepta,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)CSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2885.3	Standard non polar	33892256
Mergepta,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)CSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3752.6	Standard polar	33892256
Mergepta,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	3312.5	Semi standard non polar	33892256
Mergepta,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	2759.4	Standard non polar	33892256
Mergepta,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	3793.1	Standard polar	33892256
Mergepta,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(CSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3212.3	Semi standard non polar	33892256
Mergepta,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(CSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2988.4	Standard non polar	33892256
Mergepta,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(CSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4049.6	Standard polar	33892256
Mergepta,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3184.9	Semi standard non polar	33892256
Mergepta,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2893.5	Standard non polar	33892256
Mergepta,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3432.6	Standard polar	33892256
Mergepta,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3471.9	Semi standard non polar	33892256
Mergepta,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2866.7	Standard non polar	33892256
Mergepta,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3557.9	Standard polar	33892256
Mergepta,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CS[Si](C)(C)C(C)(C)C	3375.7	Semi standard non polar	33892256
Mergepta,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CS[Si](C)(C)C(C)(C)C	3090.8	Standard non polar	33892256
Mergepta,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CS[Si](C)(C)C(C)(C)C	3949.8	Standard polar	33892256
Mergepta,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS)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	3307.6	Semi standard non polar	33892256
Mergepta,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS)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	3037.7	Standard non polar	33892256
Mergepta,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS)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	3349.3	Standard polar	33892256
Mergepta,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3471.6	Semi standard non polar	33892256
Mergepta,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3105.2	Standard non polar	33892256
Mergepta,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3492.9	Standard polar	33892256
Mergepta,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=NCCSCC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3359.5	Semi standard non polar	33892256
Mergepta,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=NCCSCC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3218.2	Standard non polar	33892256
Mergepta,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=NCCSCC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3315.2	Standard polar	33892256
Mergepta,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C(C)(C)C)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	3606.3	Semi standard non polar	33892256
Mergepta,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C(C)(C)C)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	3232.7	Standard non polar	33892256
Mergepta,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCSCC(CS[Si](C)(C)C(C)(C)C)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	3333.2	Standard polar	33892256
Mergepta,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)CSCCN=C(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	3538.7	Semi standard non polar	33892256
Mergepta,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)CSCCN=C(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	3364.9	Standard non polar	33892256
Mergepta,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)CSCCN=C(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	3293.2	Standard polar	33892256
Mergepta,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(CSCCN=C(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)C(=O)O	3674.7	Semi standard non polar	33892256
Mergepta,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(CSCCN=C(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)C(=O)O	3398.9	Standard non polar	33892256
Mergepta,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(CSCCN=C(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)C(=O)O	3254.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mergepta GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9500000000-97ab9d039998648a9267	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mergepta GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mergepta GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mergepta GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mergepta GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mergepta GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mergepta GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mergepta GC-MS (TBDMS_1_3) - 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 - Mergepta 10V, Positive-QTOF	splash10-000i-0790000000-ef898c23bf0242948e76	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mergepta 20V, Positive-QTOF	splash10-0hvr-6910000000-9e8b172f2b9c962df0a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mergepta 40V, Positive-QTOF	splash10-03di-9000000000-11f5a7187ca26d868e36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mergepta 10V, Negative-QTOF	splash10-0uki-6930000000-0e9128391581d02a97e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mergepta 20V, Negative-QTOF	splash10-0v59-9800000000-d1724472712a0be6d17b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mergepta 40V, Negative-QTOF	splash10-00dl-9000000000-6382ef7c5d4c571f11ec	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

Not Available

Chemspider ID

110295

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123726

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 Mergepta (HMDB0254467)

MOL for HMDB0254467 (Mergepta)

3D MOL for HMDB0254467 (Mergepta)

3D SDF for HMDB0254467 (Mergepta)

3D-SDF for HMDB0254467 (Mergepta)

PDB for HMDB0254467 (Mergepta)

3D PDB for HMDB0254467 (Mergepta)

SMILES for HMDB0254467 (Mergepta)

INCHI for HMDB0254467 (Mergepta)

Structure for HMDB0254467 (Mergepta)

3D Structure for HMDB0254467 (Mergepta)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra