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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:48:18 UTC

Update Date

2021-09-26 23:08:29 UTC

HMDB ID

HMDB0254471

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mertiatide

Description

Mertiatide, also known as 99MTC MAG3 or mag3, technescan, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Mertiatide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mertiatide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mertiatide 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

HMDB0254471
     RDKit          3D
Mertiatide
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.3528    1.7822    2.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    1.9650    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030    2.5215    0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    1.6208    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    1.0697    1.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.6437    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    0.7743   -0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.0936    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -0.3000    0.6258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    0.6188   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    1.8475   -0.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    0.3103   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -1.0487   -0.8083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -1.4079   -1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -0.5591   -2.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -2.8332   -1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9643   -2.9792   -2.4334 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917    3.3891    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    2.5088   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.8426   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    0.9766    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -0.7280    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    0.9100    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -1.2854    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.9923   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    0.5350   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -1.7593   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -3.5030   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836   -3.1308   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8546   -3.8674   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 16 28  1  0
 16 29  1  0
 17 30  1  0
M  END


  Mrv1533004261515212D          

 17 16  0  0  0  0            999 V2000
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254471

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CNC(=O)CNC(=O)CNC(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O5S/c12-5(2-10-7(14)4-17)9-1-6(13)11-3-8(15)16/h17H,1-4H2,(H,9,12)(H,10,14)(H,11,13)(H,15,16)

> <INCHI_KEY>
RXACEEPNTRHYBQ-UHFFFAOYSA-N

> <FORMULA>
C8H13N3O5S

> <MOLECULAR_WEIGHT>
263.27

> <EXACT_MASS>
263.057591705

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.44700863837507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-(2-sulfanylacetamido)acetamido]acetamido}acetic acid

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-3.312630012

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.44957836699842

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.637330522014564

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2136250799148245

> <JCHEM_POLAR_SURFACE_AREA>
124.6

> <JCHEM_REFRACTIVITY>
58.883399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[2-(2-sulfanylacetamido)acetamido]acetamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254471
     RDKit          3D
Mertiatide
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.3528    1.7822    2.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    1.9650    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030    2.5215    0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    1.6208    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    1.0697    1.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.6437    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    0.7743   -0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.0936    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -0.3000    0.6258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    0.6188   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    1.8475   -0.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    0.3103   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -1.0487   -0.8083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -1.4079   -1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -0.5591   -2.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -2.8332   -1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9643   -2.9792   -2.4334 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917    3.3891    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    2.5088   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.8426   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    0.9766    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -0.7280    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    0.9100    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -1.2854    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.9923   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    0.5350   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -1.7593   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -3.5030   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836   -3.1308   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8546   -3.8674   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 16 28  1  0
 16 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.551   8.978   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      14.217   6.668   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.216   7.438   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      11.550   5.128   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      18.218   7.438   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      19.552   5.128   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      22.219   6.668   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.553   8.978   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0      26.220   7.438   0.000  0.00  0.00           S+0
CONECT    1    2    9                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0254471
HETATM    1  O1  UNL     1       5.353   1.782   2.339  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.358   1.965   1.082  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.503   2.522   0.482  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.217   1.621   0.219  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.153   1.070   1.013  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.919   0.644   0.454  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.797   0.774  -0.803  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.884   0.094   1.322  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.319  -0.300   0.626  1.00  0.00           N  
HETATM   10  C5  UNL     1      -1.094   0.619  -0.119  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.752   1.847  -0.203  1.00  0.00           O  
HETATM   12  C6  UNL     1      -2.333   0.310  -0.861  1.00  0.00           C  
HETATM   13  N3  UNL     1      -2.772  -1.049  -0.808  1.00  0.00           N  
HETATM   14  C7  UNL     1      -3.954  -1.408  -1.500  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.612  -0.559  -2.149  1.00  0.00           O  
HETATM   16  C8  UNL     1      -4.441  -2.833  -1.462  1.00  0.00           C  
HETATM   17  S1  UNL     1      -5.964  -2.979  -2.433  1.00  0.00           S  
HETATM   18  H1  UNL     1       6.892   3.389   0.843  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.871   2.509  -0.347  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.557   0.843  -0.496  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.286   0.977   2.040  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.261  -0.728   1.964  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.590   0.910   2.046  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.619  -1.285   0.676  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.159   0.992  -0.486  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.146   0.535  -1.940  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.251  -1.759  -0.284  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.684  -3.503  -1.912  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.684  -3.131  -0.425  1.00  0.00           H  
HETATM   30  H13 UNL     1      -6.855  -3.867  -1.804  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5   19   20
CONECT    5    6   21
CONECT    6    7    7    8
CONECT    8    9   22   23
CONECT    9   10   24
CONECT   10   11   11   12
CONECT   12   13   25   26
CONECT   13   14   27
CONECT   14   15   15   16
CONECT   16   17   28   29
CONECT   17   30
END

HMDB0254471
     RDKit          3D
Mertiatide
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.3528    1.7822    2.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    1.9650    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030    2.5215    0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    1.6208    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    1.0697    1.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.6437    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    0.7743   -0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.0936    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -0.3000    0.6258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    0.6188   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    1.8475   -0.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    0.3103   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -1.0487   -0.8083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -1.4079   -1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -0.5591   -2.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -2.8332   -1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9643   -2.9792   -2.4334 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917    3.3891    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    2.5088   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.8426   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    0.9766    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -0.7280    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    0.9100    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -1.2854    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.9923   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    0.5350   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -1.7593   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -3.5030   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836   -3.1308   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8546   -3.8674   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 16 28  1  0
 16 29  1  0
 17 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
99m Mercaptoacetylglycyl-glycyl-glycine, technetium	MeSH
99m Mertiatide, TC	MeSH
99MTC MAG3	MeSH
99MTC Mercaptoacetyltriglycine	MeSH
99MTC-MAG3	MeSH
99MTC-Mercaptoacetyltriglycine	MeSH
MAG3, technescan	MeSH
Mercaptoacetylglycyl-glycyl-glycine, technetium 99m	MeSH
Mertiatide, TC 99m	MeSH
TC 99m Mertiatide	MeSH
TechneScan mag3	MeSH
Technetium 99m mag3	MeSH
Technetium 99m mercaptoacetylglycyl glycyl glycine	MeSH
Technetium 99m mercaptoacetylglycyl-glycyl-glycine	MeSH
Technetium 99m mercaptoacetylglycylglycylglycine	MeSH
Technetium 99m mercaptoacetyltriglycine	MeSH
Technetium TC 99m mertiatide	MeSH
Technetium-99m-mag3	MeSH
Technetium-99m-mercaptoacetylglycylglycylglycine	MeSH
Technetium-99m-mercaptoacetyltriglycine	MeSH
2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-sulfanylethylidene)amino]ethylidene}amino)ethylidene]amino}acetate	Generator
2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-sulphanylethylidene)amino]ethylidene}amino)ethylidene]amino}acetate	Generator
2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-sulphanylethylidene)amino]ethylidene}amino)ethylidene]amino}acetic acid	Generator

Chemical Formula

C₈H₁₃N₃O₅S

Average Molecular Weight

263.27

Monoisotopic Molecular Weight

263.057591705

IUPAC Name

2-{2-[2-(2-sulfanylacetamido)acetamido]acetamido}acetic acid

Traditional Name

{2-[2-(2-sulfanylacetamido)acetamido]acetamido}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CNC(=O)CNC(=O)CNC(=O)CS

InChI Identifier

InChI=1S/C8H13N3O5S/c12-5(2-10-7(14)4-17)9-1-6(13)11-3-8(15)16/h17H,1-4H2,(H,9,12)(H,10,14)(H,11,13)(H,15,16)

InChI Key

RXACEEPNTRHYBQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
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 (HMDB: HMDB0254471)

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	-1.1	ALOGPS
logP	-3.3	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	124.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	58.88 m³·mol⁻¹	ChemAxon
Polarizability	24.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	148.351	30932474
DeepCCS	[M-H]-	145.993	30932474
DeepCCS	[M-2H]-	180.455	30932474
DeepCCS	[M+Na]+	155.181	30932474
AllCCS	[M+H]+	152.7	32859911
AllCCS	[M+H-H2O]+	149.7	32859911
AllCCS	[M+NH4]+	155.6	32859911
AllCCS	[M+Na]+	156.4	32859911
AllCCS	[M-H]-	155.5	32859911
AllCCS	[M+Na-2H]-	156.1	32859911
AllCCS	[M+HCOO]-	156.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.221 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.73 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1383.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	254.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	79.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	256.9 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	399.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	487.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	657.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	154.5 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	1107.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	489.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	244.7 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	199.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mertiatide	OC(=O)CNC(=O)CNC(=O)CNC(=O)CS	3914.1	Standard polar	33892256
Mertiatide	OC(=O)CNC(=O)CNC(=O)CNC(=O)CS	2009.4	Standard non polar	33892256
Mertiatide	OC(=O)CNC(=O)CNC(=O)CNC(=O)CS	2929.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mertiatide,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CNC(=O)CS[Si](C)(C)C	2731.8	Semi standard non polar	33892256
Mertiatide,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CNC(=O)CS[Si](C)(C)C	2572.2	Standard non polar	33892256
Mertiatide,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CNC(=O)CS[Si](C)(C)C	4328.7	Standard polar	33892256
Mertiatide,2TMS,isomer #10	C[Si](C)(C)N(CC(=O)NCC(=O)O)C(=O)CN(C(=O)CS)[Si](C)(C)C	2561.1	Semi standard non polar	33892256
Mertiatide,2TMS,isomer #10	C[Si](C)(C)N(CC(=O)NCC(=O)O)C(=O)CN(C(=O)CS)[Si](C)(C)C	2598.0	Standard non polar	33892256
Mertiatide,2TMS,isomer #10	C[Si](C)(C)N(CC(=O)NCC(=O)O)C(=O)CN(C(=O)CS)[Si](C)(C)C	3621.9	Standard polar	33892256
Mertiatide,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)CS)[Si](C)(C)C	2622.2	Semi standard non polar	33892256
Mertiatide,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)CS)[Si](C)(C)C	2497.3	Standard non polar	33892256
Mertiatide,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)CS)[Si](C)(C)C	3612.5	Standard polar	33892256
Mertiatide,2TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C	2628.6	Semi standard non polar	33892256
Mertiatide,2TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C	2519.3	Standard non polar	33892256
Mertiatide,2TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C	3603.2	Standard polar	33892256
Mertiatide,2TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C	2635.2	Semi standard non polar	33892256
Mertiatide,2TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C	2546.9	Standard non polar	33892256
Mertiatide,2TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C	3558.1	Standard polar	33892256
Mertiatide,2TMS,isomer #5	C[Si](C)(C)SCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)[Si](C)(C)C	2688.3	Semi standard non polar	33892256
Mertiatide,2TMS,isomer #5	C[Si](C)(C)SCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)[Si](C)(C)C	2654.7	Standard non polar	33892256
Mertiatide,2TMS,isomer #5	C[Si](C)(C)SCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)[Si](C)(C)C	4198.8	Standard polar	33892256
Mertiatide,2TMS,isomer #6	C[Si](C)(C)SCC(=O)NCC(=O)N(CC(=O)NCC(=O)O)[Si](C)(C)C	2694.9	Semi standard non polar	33892256
Mertiatide,2TMS,isomer #6	C[Si](C)(C)SCC(=O)NCC(=O)N(CC(=O)NCC(=O)O)[Si](C)(C)C	2661.5	Standard non polar	33892256
Mertiatide,2TMS,isomer #6	C[Si](C)(C)SCC(=O)NCC(=O)N(CC(=O)NCC(=O)O)[Si](C)(C)C	4198.0	Standard polar	33892256
Mertiatide,2TMS,isomer #7	C[Si](C)(C)SCC(=O)NCC(=O)NCC(=O)N(CC(=O)O)[Si](C)(C)C	2684.0	Semi standard non polar	33892256
Mertiatide,2TMS,isomer #7	C[Si](C)(C)SCC(=O)NCC(=O)NCC(=O)N(CC(=O)O)[Si](C)(C)C	2666.9	Standard non polar	33892256
Mertiatide,2TMS,isomer #7	C[Si](C)(C)SCC(=O)NCC(=O)NCC(=O)N(CC(=O)O)[Si](C)(C)C	4173.1	Standard polar	33892256
Mertiatide,2TMS,isomer #8	C[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C	2538.1	Semi standard non polar	33892256
Mertiatide,2TMS,isomer #8	C[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C	2560.8	Standard non polar	33892256
Mertiatide,2TMS,isomer #8	C[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C	3638.3	Standard polar	33892256
Mertiatide,2TMS,isomer #9	C[Si](C)(C)N(CC(=O)O)C(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C	2569.2	Semi standard non polar	33892256
Mertiatide,2TMS,isomer #9	C[Si](C)(C)N(CC(=O)O)C(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C	2608.4	Standard non polar	33892256
Mertiatide,2TMS,isomer #9	C[Si](C)(C)N(CC(=O)O)C(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C	3572.6	Standard polar	33892256
Mertiatide,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)CS[Si](C)(C)C)[Si](C)(C)C	2675.7	Semi standard non polar	33892256
Mertiatide,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)CS[Si](C)(C)C)[Si](C)(C)C	2649.5	Standard non polar	33892256
Mertiatide,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)CS[Si](C)(C)C)[Si](C)(C)C	3748.4	Standard polar	33892256
Mertiatide,3TMS,isomer #10	C[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C)[Si](C)(C)C	2512.5	Semi standard non polar	33892256
Mertiatide,3TMS,isomer #10	C[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C)[Si](C)(C)C	2701.4	Standard non polar	33892256
Mertiatide,3TMS,isomer #10	C[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C)[Si](C)(C)C	3320.5	Standard polar	33892256
Mertiatide,3TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)CS[Si](C)(C)C)[Si](C)(C)C	2673.9	Semi standard non polar	33892256
Mertiatide,3TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)CS[Si](C)(C)C)[Si](C)(C)C	2691.4	Standard non polar	33892256
Mertiatide,3TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)CS[Si](C)(C)C)[Si](C)(C)C	3685.3	Standard polar	33892256
Mertiatide,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)CS[Si](C)(C)C)[Si](C)(C)C	2684.3	Semi standard non polar	33892256
Mertiatide,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)CS[Si](C)(C)C)[Si](C)(C)C	2682.6	Standard non polar	33892256
Mertiatide,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)CS[Si](C)(C)C)[Si](C)(C)C	3721.8	Standard polar	33892256
Mertiatide,3TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C)[Si](C)(C)C	2549.1	Semi standard non polar	33892256
Mertiatide,3TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C)[Si](C)(C)C	2580.7	Standard non polar	33892256
Mertiatide,3TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C)[Si](C)(C)C	3327.4	Standard polar	33892256
Mertiatide,3TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C)[Si](C)(C)C	2549.7	Semi standard non polar	33892256
Mertiatide,3TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C)[Si](C)(C)C	2632.4	Standard non polar	33892256
Mertiatide,3TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C)[Si](C)(C)C	3293.4	Standard polar	33892256
Mertiatide,3TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C)[Si](C)(C)C	2538.0	Semi standard non polar	33892256
Mertiatide,3TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C)[Si](C)(C)C	2640.1	Standard non polar	33892256
Mertiatide,3TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C)[Si](C)(C)C	3298.5	Standard polar	33892256
Mertiatide,3TMS,isomer #7	C[Si](C)(C)SCC(=O)N(CC(=O)N(CC(=O)NCC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2652.9	Semi standard non polar	33892256
Mertiatide,3TMS,isomer #7	C[Si](C)(C)SCC(=O)N(CC(=O)N(CC(=O)NCC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2763.6	Standard non polar	33892256
Mertiatide,3TMS,isomer #7	C[Si](C)(C)SCC(=O)N(CC(=O)N(CC(=O)NCC(=O)O)[Si](C)(C)C)[Si](C)(C)C	3646.4	Standard polar	33892256
Mertiatide,3TMS,isomer #8	C[Si](C)(C)SCC(=O)N(CC(=O)NCC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2662.5	Semi standard non polar	33892256
Mertiatide,3TMS,isomer #8	C[Si](C)(C)SCC(=O)N(CC(=O)NCC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2785.9	Standard non polar	33892256
Mertiatide,3TMS,isomer #8	C[Si](C)(C)SCC(=O)N(CC(=O)NCC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	3604.4	Standard polar	33892256
Mertiatide,3TMS,isomer #9	C[Si](C)(C)SCC(=O)NCC(=O)N(CC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2651.2	Semi standard non polar	33892256
Mertiatide,3TMS,isomer #9	C[Si](C)(C)SCC(=O)NCC(=O)N(CC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2777.6	Standard non polar	33892256
Mertiatide,3TMS,isomer #9	C[Si](C)(C)SCC(=O)NCC(=O)N(CC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	3627.2	Standard polar	33892256
Mertiatide,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)CS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2623.0	Semi standard non polar	33892256
Mertiatide,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)CS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2714.2	Standard non polar	33892256
Mertiatide,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)CS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3255.6	Standard polar	33892256
Mertiatide,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)CS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2611.3	Semi standard non polar	33892256
Mertiatide,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)CS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2729.9	Standard non polar	33892256
Mertiatide,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)CS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3256.7	Standard polar	33892256
Mertiatide,4TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)CS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2631.1	Semi standard non polar	33892256
Mertiatide,4TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)CS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2748.7	Standard non polar	33892256
Mertiatide,4TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)CS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3222.7	Standard polar	33892256
Mertiatide,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2519.8	Semi standard non polar	33892256
Mertiatide,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2697.4	Standard non polar	33892256
Mertiatide,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3117.8	Standard polar	33892256
Mertiatide,4TMS,isomer #5	C[Si](C)(C)SCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2634.9	Semi standard non polar	33892256
Mertiatide,4TMS,isomer #5	C[Si](C)(C)SCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2831.0	Standard non polar	33892256
Mertiatide,4TMS,isomer #5	C[Si](C)(C)SCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3227.7	Standard polar	33892256
Mertiatide,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)CS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2642.7	Semi standard non polar	33892256
Mertiatide,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)CS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2777.5	Standard non polar	33892256
Mertiatide,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)CS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2897.2	Standard polar	33892256
Mertiatide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CNC(=O)CS[Si](C)(C)C(C)(C)C	3211.1	Semi standard non polar	33892256
Mertiatide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CNC(=O)CS[Si](C)(C)C(C)(C)C	2994.4	Standard non polar	33892256
Mertiatide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CNC(=O)CS[Si](C)(C)C(C)(C)C	4049.6	Standard polar	33892256
Mertiatide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)NCC(=O)O)C(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C	3108.7	Semi standard non polar	33892256
Mertiatide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)NCC(=O)O)C(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C	2958.3	Standard non polar	33892256
Mertiatide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)NCC(=O)O)C(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C	3613.1	Standard polar	33892256
Mertiatide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)CS)[Si](C)(C)C(C)(C)C	3173.4	Semi standard non polar	33892256
Mertiatide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)CS)[Si](C)(C)C(C)(C)C	2888.6	Standard non polar	33892256
Mertiatide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)CS)[Si](C)(C)C(C)(C)C	3615.2	Standard polar	33892256
Mertiatide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C(C)(C)C	3194.5	Semi standard non polar	33892256
Mertiatide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C(C)(C)C	2907.7	Standard non polar	33892256
Mertiatide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C(C)(C)C	3606.2	Standard polar	33892256
Mertiatide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C	3169.8	Semi standard non polar	33892256
Mertiatide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C	2934.7	Standard non polar	33892256
Mertiatide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C	3590.7	Standard polar	33892256
Mertiatide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	3195.5	Semi standard non polar	33892256
Mertiatide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	3042.6	Standard non polar	33892256
Mertiatide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	3948.5	Standard polar	33892256
Mertiatide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SCC(=O)NCC(=O)N(CC(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	3190.7	Semi standard non polar	33892256
Mertiatide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SCC(=O)NCC(=O)N(CC(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	3050.6	Standard non polar	33892256
Mertiatide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SCC(=O)NCC(=O)N(CC(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	3929.8	Standard polar	33892256
Mertiatide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SCC(=O)NCC(=O)NCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3182.2	Semi standard non polar	33892256
Mertiatide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SCC(=O)NCC(=O)NCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3040.4	Standard non polar	33892256
Mertiatide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SCC(=O)NCC(=O)NCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3940.2	Standard polar	33892256
Mertiatide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C(C)(C)C	3090.1	Semi standard non polar	33892256
Mertiatide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C(C)(C)C	2913.2	Standard non polar	33892256
Mertiatide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C(C)(C)C	3622.7	Standard polar	33892256
Mertiatide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C	3108.6	Semi standard non polar	33892256
Mertiatide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C	2959.2	Standard non polar	33892256
Mertiatide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C	3591.9	Standard polar	33892256
Mertiatide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3405.8	Semi standard non polar	33892256
Mertiatide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3207.4	Standard non polar	33892256
Mertiatide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CNC(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3645.5	Standard polar	33892256
Mertiatide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3249.6	Semi standard non polar	33892256
Mertiatide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3203.8	Standard non polar	33892256
Mertiatide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3484.9	Standard polar	33892256
Mertiatide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3414.8	Semi standard non polar	33892256
Mertiatide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3238.0	Standard non polar	33892256
Mertiatide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CNC(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3598.6	Standard polar	33892256
Mertiatide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3422.4	Semi standard non polar	33892256
Mertiatide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3231.2	Standard non polar	33892256
Mertiatide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CNC(=O)CN(C(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3636.0	Standard polar	33892256
Mertiatide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3290.3	Semi standard non polar	33892256
Mertiatide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3130.8	Standard non polar	33892256
Mertiatide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)CS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3473.8	Standard polar	33892256
Mertiatide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3307.4	Semi standard non polar	33892256
Mertiatide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3181.8	Standard non polar	33892256
Mertiatide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3456.0	Standard polar	33892256
Mertiatide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3296.7	Semi standard non polar	33892256
Mertiatide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3186.4	Standard non polar	33892256
Mertiatide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3457.5	Standard polar	33892256
Mertiatide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SCC(=O)N(CC(=O)N(CC(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3384.5	Semi standard non polar	33892256
Mertiatide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SCC(=O)N(CC(=O)N(CC(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3285.6	Standard non polar	33892256
Mertiatide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SCC(=O)N(CC(=O)N(CC(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3617.2	Standard polar	33892256
Mertiatide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)SCC(=O)N(CC(=O)NCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3404.2	Semi standard non polar	33892256
Mertiatide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)SCC(=O)N(CC(=O)NCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3280.3	Standard non polar	33892256
Mertiatide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)SCC(=O)N(CC(=O)NCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3593.1	Standard polar	33892256
Mertiatide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(=O)NCC(=O)N(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3365.1	Semi standard non polar	33892256
Mertiatide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(=O)NCC(=O)N(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3269.0	Standard non polar	33892256
Mertiatide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(=O)NCC(=O)N(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3597.4	Standard polar	33892256
Mertiatide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3555.5	Semi standard non polar	33892256
Mertiatide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3393.6	Standard non polar	33892256
Mertiatide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CNC(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3442.1	Standard polar	33892256
Mertiatide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3589.2	Semi standard non polar	33892256
Mertiatide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3413.0	Standard non polar	33892256
Mertiatide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CNC(=O)CN(C(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3440.3	Standard polar	33892256
Mertiatide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3577.9	Semi standard non polar	33892256
Mertiatide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3422.8	Standard non polar	33892256
Mertiatide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CN(C(=O)CN(C(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3425.2	Standard polar	33892256
Mertiatide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3449.1	Semi standard non polar	33892256
Mertiatide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3398.5	Standard non polar	33892256
Mertiatide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3396.7	Standard polar	33892256
Mertiatide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3544.0	Semi standard non polar	33892256
Mertiatide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3446.6	Standard non polar	33892256
Mertiatide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3448.7	Standard polar	33892256
Mertiatide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3751.6	Semi standard non polar	33892256
Mertiatide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3576.1	Standard non polar	33892256
Mertiatide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CN(C(=O)CN(C(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3319.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mertiatide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w39-3910000000-f96e4eabce2119eb9386	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mertiatide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mertiatide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mertiatide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mertiatide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mertiatide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mertiatide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mertiatide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mertiatide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mertiatide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mertiatide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mertiatide GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mertiatide 10V, Positive-QTOF	splash10-03di-0390000000-a6cf7f2d1a6fbd71932c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mertiatide 20V, Positive-QTOF	splash10-00lr-3910000000-dd694ae107e5ae2e4ded	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mertiatide 40V, Positive-QTOF	splash10-01c9-9600000000-be53ee04b0b1a7069007	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mertiatide 10V, Negative-QTOF	splash10-03di-0190000000-e00155fb3e3d1f33fa02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mertiatide 20V, Negative-QTOF	splash10-00kf-6930000000-14b977af879ca34018aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mertiatide 40V, Negative-QTOF	splash10-00di-9100000000-ae8a6accee473d284010	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	¹³C NMR Spectrum (1D, 1000 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, 200 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, 300 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, 400 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	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	¹H NMR Spectrum (1D, 600 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	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	¹H NMR Spectrum (1D, 800 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	¹³C NMR Spectrum (1D, 900 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

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

54775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60778

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 Mertiatide (HMDB0254471)

MOL for HMDB0254471 (Mertiatide)

3D MOL for HMDB0254471 (Mertiatide)

3D SDF for HMDB0254471 (Mertiatide)

3D-SDF for HMDB0254471 (Mertiatide)

PDB for HMDB0254471 (Mertiatide)

3D PDB for HMDB0254471 (Mertiatide)

SMILES for HMDB0254471 (Mertiatide)

INCHI for HMDB0254471 (Mertiatide)

Structure for HMDB0254471 (Mertiatide)

3D Structure for HMDB0254471 (Mertiatide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra