MiMeDB: Showing metabocard for Se-Adenosylselenomethionine (MMDBc0029904)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:46:18 UTC

Update Date

2022-08-31 17:37:33 UTC

Metabolite ID

MMDBc0029904

Metabolite Identification

Common Name

Se-Adenosylselenomethionine

Description

Se-Adenosylselenomethionine is an intermediate in Selenoamino acid metabolism. Se-Adenosylselenomethionine is converted from Selenomethionine via the enzyme S-adenosylmethionine synthetase (EC 2.5.1.6). It is then

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241201192D          

 27 29  0  0  1  0            999 V2000
   19.1887  -12.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8163  -13.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4188  -12.9192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4695  -11.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5478  -12.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8960  -13.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7461  -12.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1658  -13.6613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3260  -11.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2934  -12.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6831  -14.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0908  -12.8845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3474  -13.6613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4085  -14.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3870  -13.7826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9487  -12.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3210  -12.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0804  -14.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6622  -13.1376    0.0000 Se  0  3  0  0  0  0  0  0  0  0  0  0
   14.9409  -12.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278  -13.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2232  -13.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5088  -12.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7911  -13.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5088  -11.8894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0733  -12.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7911  -13.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  1  19   1
M  END

HMDB0011118
     RDKit          3D
Se-Adenosylselenomethionine
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.7213    0.1218    1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -1.4785    1.0693 Se  0  0  0  0  0  3  0  0  0  0  0  0
   -3.5597   -0.8588    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    0.3071    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871    0.8112    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203    1.9465    1.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285    1.2805   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    0.5148   -1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613    2.6209   -0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -2.6057   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -1.7922   -0.9848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0640   -1.3470   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -0.7938   -0.9493 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1994   -0.3709   -0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -1.1013   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -0.3212    0.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074    0.9053    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    2.0463    1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    2.1190    1.9251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    3.1537    1.2973 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    3.1336    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    2.0152    0.1871 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    0.8632    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -1.8534   -1.9929 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3829   -1.2299   -3.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -2.6165   -1.9471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3271   -2.7559   -3.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    0.5599    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -0.1875    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    0.8568    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963   -0.6004   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789   -1.6940    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    1.1550    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226    0.0345    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    0.0409    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246    2.3838    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    1.6134    2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110    2.8769   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -3.5079    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -2.8962   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -0.9203   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.0616   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -2.1539   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    2.0670    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990    2.2201    2.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    4.0370    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -2.5049   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -0.2909   -3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -3.6044   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -2.2603   -3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 11  1  0
 23 14  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  6
 13 42  1  6
 15 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  1
 27 50  1  0
M  CHG  1   2   1
M  END


  Mrv0541 02241201192D          

 27 29  0  0  1  0            999 V2000
   19.1887  -12.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8163  -13.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4188  -12.9192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4695  -11.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5478  -12.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8960  -13.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7461  -12.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1658  -13.6613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3260  -11.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2934  -12.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6831  -14.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0908  -12.8845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3474  -13.6613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4085  -14.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3870  -13.7826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9487  -12.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3210  -12.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0804  -14.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6622  -13.1376    0.0000 Se  0  3  0  0  0  0  0  0  0  0  0  0
   14.9409  -12.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278  -13.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2232  -13.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5088  -12.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7911  -13.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5088  -11.8894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0733  -12.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7911  -13.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
MMDBc0029904

> <DATABASE_NAME>
MIME

> <SMILES>
C[Se+](CCC(N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7?,8-,10-,11-,14-,27?/m1/s1

> <INCHI_KEY>
GGJFWMOVUFBSIN-YDBXVIPQSA-O

> <FORMULA>
C15H23N6O5Se

> <MOLECULAR_WEIGHT>
446.34

> <EXACT_MASS>
447.089514704

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.60920903710923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-amino-3-carboxypropyl)({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylselanium

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-5.070175357145053

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.444250676300225

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5973760856380608

> <JCHEM_PKA_STRONGEST_BASIC>
9.414380781057343

> <JCHEM_POLAR_SURFACE_AREA>
182.63

> <JCHEM_REFRACTIVITY>
103.59399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
se-adenosylselenomethionine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011118
     RDKit          3D
Se-Adenosylselenomethionine
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.7213    0.1218    1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -1.4785    1.0693 Se  0  0  0  0  0  3  0  0  0  0  0  0
   -3.5597   -0.8588    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    0.3071    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871    0.8112    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203    1.9465    1.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285    1.2805   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    0.5148   -1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613    2.6209   -0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -2.6057   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -1.7922   -0.9848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0640   -1.3470   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -0.7938   -0.9493 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1994   -0.3709   -0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -1.1013   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -0.3212    0.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074    0.9053    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    2.0463    1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    2.1190    1.9251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    3.1537    1.2973 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    3.1336    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    2.0152    0.1871 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    0.8632    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -1.8534   -1.9929 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3829   -1.2299   -3.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -2.6165   -1.9471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3271   -2.7559   -3.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    0.5599    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -0.1875    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    0.8568    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963   -0.6004   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789   -1.6940    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    1.1550    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226    0.0345    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    0.0409    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246    2.3838    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    1.6134    2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110    2.8769   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -3.5079    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -2.8962   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -0.9203   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.0616   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -2.1539   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    2.0670    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990    2.2201    2.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    4.0370    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -2.5049   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -0.2909   -3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -3.6044   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -2.2603   -3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 11  1  0
 23 14  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  6
 13 42  1  6
 15 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  1
 27 50  1  0
M  CHG  1   2   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      35.819 -23.656   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      36.990 -24.472   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.382 -24.116   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.343 -22.109   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.356 -23.469   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      37.139 -26.045   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      33.126 -23.177   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      33.909 -25.501   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      37.942 -22.116   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      39.748 -24.084   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.608 -26.699   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.903 -24.051   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.382 -25.501   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      34.363 -26.977   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      39.922 -25.728   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      40.971 -23.171   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      30.466 -23.598   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      31.883 -26.970   0.000  0.00  0.00           O+0
HETATM   19 Se   UNK     0      29.236 -24.524   0.000  0.00  0.00          Se+1
HETATM   20  C   UNK     0      27.890 -23.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.172 -26.064   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.550 -24.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.216 -23.747   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.877 -24.517   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      25.216 -22.194   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      22.537 -23.747   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      23.877 -26.064   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10    9                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4    5                                                       
CONECT   10    5   15   16                                                  
CONECT   11    6   15                                                       
CONECT   12    7   17   13                                                  
CONECT   13    8   18   12                                                  
CONECT   14    8                                                            
CONECT   15   10   11                                                       
CONECT   16   10                                                            
CONECT   17   12   19                                                       
CONECT   18   13                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   22                                                       
CONECT   21   19                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   26   27                                                  
CONECT   25   23                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0011118
HETATM    1  C1  UNL     1      -0.721   0.122   1.346  1.00  0.00           C  
HETATM    2 SE1  UNL     1      -1.812  -1.478   1.069  1.00  0.00          SE1+
HETATM    3  C2  UNL     1      -3.560  -0.859   0.452  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.032   0.307   1.259  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.387   0.811   0.823  1.00  0.00           C  
HETATM    6  N1  UNL     1      -5.720   1.947   1.704  1.00  0.00           N  
HETATM    7  C5  UNL     1      -5.428   1.280  -0.570  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.261   0.515  -1.539  1.00  0.00           O  
HETATM    9  O2  UNL     1      -5.661   2.621  -0.829  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.973  -2.606  -0.281  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.090  -1.792  -0.985  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.064  -1.347  -0.092  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.999  -0.794  -0.949  1.00  0.00           C  
HETATM   14  N2  UNL     1       3.199  -0.371  -0.287  1.00  0.00           N  
HETATM   15  C9  UNL     1       4.292  -1.101  -0.002  1.00  0.00           C  
HETATM   16  N3  UNL     1       5.213  -0.321   0.636  1.00  0.00           N  
HETATM   17  C10 UNL     1       4.707   0.905   0.759  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.237   2.046   1.324  1.00  0.00           C  
HETATM   19  N4  UNL     1       6.523   2.119   1.925  1.00  0.00           N  
HETATM   20  N5  UNL     1       4.475   3.154   1.297  1.00  0.00           N  
HETATM   21  C12 UNL     1       3.237   3.134   0.733  1.00  0.00           C  
HETATM   22  N6  UNL     1       2.737   2.015   0.187  1.00  0.00           N  
HETATM   23  C13 UNL     1       3.459   0.863   0.184  1.00  0.00           C  
HETATM   24  C14 UNL     1       2.223  -1.853  -1.993  1.00  0.00           C  
HETATM   25  O4  UNL     1       2.383  -1.230  -3.237  1.00  0.00           O  
HETATM   26  C15 UNL     1       0.898  -2.617  -1.947  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.327  -2.756  -3.187  1.00  0.00           O  
HETATM   28  H1  UNL     1      -0.451   0.560   0.343  1.00  0.00           H  
HETATM   29  H2  UNL     1       0.179  -0.188   1.914  1.00  0.00           H  
HETATM   30  H3  UNL     1      -1.288   0.857   1.936  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.496  -0.600  -0.609  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.279  -1.694   0.543  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.303   1.155   1.258  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.123   0.034   2.350  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.172   0.041   1.017  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.825   2.384   2.047  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.268   1.613   2.515  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.511   2.877  -1.338  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.536  -3.508   0.191  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.767  -2.896  -0.987  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.350  -0.920  -1.471  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.484   0.062  -1.472  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.407  -2.154  -0.252  1.00  0.00           H  
HETATM   44  H17 UNL     1       7.376   2.067   1.304  1.00  0.00           H  
HETATM   45  H18 UNL     1       6.699   2.220   2.936  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.613   4.037   0.710  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.080  -2.505  -1.760  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.027  -0.291  -3.221  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.136  -3.604  -1.457  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.860  -2.260  -3.839  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   10
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    7   35
CONECT    6   36   37
CONECT    7    8    8    9
CONECT    9   38
CONECT   10   11   39   40
CONECT   11   12   26   41
CONECT   12   13
CONECT   13   14   24   42
CONECT   14   15   23
CONECT   15   16   16   43
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   20
CONECT   19   44   45
CONECT   20   21   21
CONECT   21   22   46
CONECT   22   23   23
CONECT   24   25   26   47
CONECT   25   48
CONECT   26   27   49
CONECT   27   50
END

HMDB0011118
     RDKit          3D
Se-Adenosylselenomethionine
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.7213    0.1218    1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -1.4785    1.0693 Se  0  0  0  0  0  3  0  0  0  0  0  0
   -3.5597   -0.8588    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    0.3071    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871    0.8112    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203    1.9465    1.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285    1.2805   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    0.5148   -1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613    2.6209   -0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -2.6057   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -1.7922   -0.9848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0640   -1.3470   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -0.7938   -0.9493 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1994   -0.3709   -0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -1.1013   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -0.3212    0.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074    0.9053    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    2.0463    1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    2.1190    1.9251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    3.1537    1.2973 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    3.1336    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    2.0152    0.1871 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    0.8632    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -1.8534   -1.9929 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3829   -1.2299   -3.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -2.6165   -1.9471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3271   -2.7559   -3.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    0.5599    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -0.1875    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    0.8568    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963   -0.6004   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789   -1.6940    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    1.1550    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226    0.0345    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    0.0409    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246    2.3838    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    1.6134    2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110    2.8769   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -3.5079    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -2.8962   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -0.9203   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.0616   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -2.1539   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    2.0670    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990    2.2201    2.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    4.0370    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -2.5049   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -0.2909   -3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -3.6044   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -2.2603   -3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 11  1  0
 23 14  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  6
 13 42  1  6
 15 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  1
 27 50  1  0
M  CHG  1   2   1
M  END

Synonyms

Not Available

Molecular Formula

C₁₅H₂₃N₆O₅Se

Average Mass

446.34

Monoisotopic Mass

447.089514704

IUPAC Name

(3-amino-3-carboxypropyl)({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylselanium

Traditional Name

se-adenosylselenomethionine

CAS Registry Number

Not Available

SMILES

C[Se+](CCC(N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7?,8-,10-,11-,14-,27?/m1/s1

InChI Key

GGJFWMOVUFBSIN-YDBXVIPQSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

Not Available

Direct Parent

5'-deoxyribonucleosides

Alternative Parents

Substituents

5'-deoxyribonucleoside
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
6-aminopurine
Alpha-amino acid
Alpha-amino acid or derivatives
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Monosaccharide
Pyrimidine
Imidolactam
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Azole
Secondary alcohol
1,2-diol
Amino acid or derivatives
Amino acid
Oxacycle
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Selenoether
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organoselenium compound
Organooxygen compound
Organonitrogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.79 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-5.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.6	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.59 m³·mol⁻¹	ChemAxon
Polarizability	39.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-4930100000-0041602079c881f35249	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0002-6461009000-23d3936ab6dca5b41525	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fdk-1111900000-55d8b11590c505925542	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900100000-9e48eb33b69c552c3bfd	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002s-1900000000-e957401a05c2eed92d7b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0200900000-449ba819bd316d43da5f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0901000000-ab97c005ef418a07d3c1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-2900000000-942f4bdddc395ff80eab	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	506.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	371.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	82.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	278.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	341.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	198.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	896.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	834.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	462.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	135.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	561.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	154.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	66.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	220.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	538.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	58.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	175.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	672.9
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	600.8

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Se-Adenosylselenomethionine_TMS_1	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	1859.75
Gas Chromatography	Se-Adenosylselenomethionine_TMS_2	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	1532.73
Gas Chromatography	Se-Adenosylselenomethionine_TMS_3	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1648.67
Gas Chromatography	Se-Adenosylselenomethionine_TMS_4	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	1775.46
Gas Chromatography	Se-Adenosylselenomethionine_TMS_5	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	1487.18
Gas Chromatography	Se-Adenosylselenomethionine_TMS_6	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	1899.28
Gas Chromatography	Se-Adenosylselenomethionine_TMS_7	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1350.12
Gas Chromatography	Se-Adenosylselenomethionine_TMS_8	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	2461.66
Gas Chromatography	Se-Adenosylselenomethionine_TMS_9	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	2855.04
Gas Chromatography	Se-Adenosylselenomethionine_TMS_10	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1828.09
Gas Chromatography	Se-Adenosylselenomethionine_TMS_11	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	2242.49
Gas Chromatography	Se-Adenosylselenomethionine_TMS_12	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	3029.07
Gas Chromatography	Se-Adenosylselenomethionine_TMS_13	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1531.83
Gas Chromatography	Se-Adenosylselenomethionine_TMS_14	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2826.9
Gas Chromatography	Se-Adenosylselenomethionine_TMS_15	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	1217.03
Gas Chromatography	Se-Adenosylselenomethionine_TMS_16	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	2315.22
Gas Chromatography	Se-Adenosylselenomethionine_TMS_17	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	2121.65
Gas Chromatography	Se-Adenosylselenomethionine_TMS_18	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	759.551
Gas Chromatography	Se-Adenosylselenomethionine_TMS_19	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	2559.71
Gas Chromatography	Se-Adenosylselenomethionine_TMS_20	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	1546.16
Gas Chromatography	Se-Adenosylselenomethionine_TMS_21	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1567.77
Gas Chromatography	Se-Adenosylselenomethionine_TMS_22	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	980.76
Gas Chromatography	Se-Adenosylselenomethionine_TMS_23	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	1797.57
Gas Chromatography	Se-Adenosylselenomethionine_TMS_24	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	1477.41
Gas Chromatography	Se-Adenosylselenomethionine_TMS_25	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	2033.85
Gas Chromatography	Se-Adenosylselenomethionine_TMS_26	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2233.37
Gas Chromatography	Se-Adenosylselenomethionine_TMS_27	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2118.16
Gas Chromatography	Se-Adenosylselenomethionine_TMS_28	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	1865.71
Gas Chromatography	Se-Adenosylselenomethionine_TMS_29	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	1230.2
Gas Chromatography	Se-Adenosylselenomethionine_TMS_30	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	166.672
Gas Chromatography	Se-Adenosylselenomethionine_TMS_31	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1065.22
Gas Chromatography	Se-Adenosylselenomethionine_TMS_32	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	439.167
Gas Chromatography	Se-Adenosylselenomethionine_TMS_33	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1765.76
Gas Chromatography	Se-Adenosylselenomethionine_TMS_34	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	3722.29
Gas Chromatography	Se-Adenosylselenomethionine_TMS_35	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	907.323
Gas Chromatography	Se-Adenosylselenomethionine_TMS_36	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	3092.19
Gas Chromatography	Se-Adenosylselenomethionine_TMS_37	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2726.49
Gas Chromatography	Se-Adenosylselenomethionine_TMS_38	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	2488.75
Gas Chromatography	Se-Adenosylselenomethionine_TMS_39	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	2544.82
Gas Chromatography	Se-Adenosylselenomethionine_TMS_40	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	1634.2
Gas Chromatography	Se-Adenosylselenomethionine_TMS_41	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1924.83
Gas Chromatography	Se-Adenosylselenomethionine_TMS_42	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2774.61
Gas Chromatography	Se-Adenosylselenomethionine_TMS_43	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1954.88
Gas Chromatography	Se-Adenosylselenomethionine_TMS_44	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	1818.09
Gas Chromatography	Se-Adenosylselenomethionine_TMS_45	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	1683.98
Gas Chromatography	Se-Adenosylselenomethionine_TMS_46	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1868.18
Gas Chromatography	Se-Adenosylselenomethionine_TMS_47	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1397.66
Gas Chromatography	Se-Adenosylselenomethionine_TMS_48	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2526.15
Gas Chromatography	Se-Adenosylselenomethionine_TMS_49	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	2429.31
Gas Chromatography	Se-Adenosylselenomethionine_TMS_50	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	1655.04
Gas Chromatography	Se-Adenosylselenomethionine_TMS_51	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2325.92
Gas Chromatography	Se-Adenosylselenomethionine_TMS_52	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2783.46
Gas Chromatography	Se-Adenosylselenomethionine_TMS_53	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	2421.83
Gas Chromatography	Se-Adenosylselenomethionine_TMS_54	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2774.6
Gas Chromatography	Se-Adenosylselenomethionine_TMS_55	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2801.49
Gas Chromatography	Se-Adenosylselenomethionine_TMS_56	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1529.5
Gas Chromatography	Se-Adenosylselenomethionine_TMS_57	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	2135.26
Gas Chromatography	Se-Adenosylselenomethionine_TMS_58	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	2598.0
Gas Chromatography	Se-Adenosylselenomethionine_TMS_59	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1366.55
Gas Chromatography	Se-Adenosylselenomethionine_TMS_60	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2034.43
Gas Chromatography	Se-Adenosylselenomethionine_TMS_61	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	1442.91
Gas Chromatography	Se-Adenosylselenomethionine_TMS_62	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1021.14
Gas Chromatography	Se-Adenosylselenomethionine_TMS_63	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2989.49
Gas Chromatography	Se-Adenosylselenomethionine_TMS_64	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	2855.99
Gas Chromatography	Se-Adenosylselenomethionine_TMS_65	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2381.18
Gas Chromatography	Se-Adenosylselenomethionine_TMS_66	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2189.85
Gas Chromatography	Se-Adenosylselenomethionine_TMS_67	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2186.97
Gas Chromatography	Se-Adenosylselenomethionine_TMS_68	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	3983.34
Gas Chromatography	Se-Adenosylselenomethionine_TMS_69	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	581.712
Gas Chromatography	Se-Adenosylselenomethionine_TMS_70	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2714.69
Gas Chromatography	Se-Adenosylselenomethionine_TMS_1	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	2278.42
Gas Chromatography	Se-Adenosylselenomethionine_TMS_2	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	1760.9
Gas Chromatography	Se-Adenosylselenomethionine_TMS_3	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1769.05
Gas Chromatography	Se-Adenosylselenomethionine_TMS_4	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	2308.74
Gas Chromatography	Se-Adenosylselenomethionine_TMS_5	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	1996.71
Gas Chromatography	Se-Adenosylselenomethionine_TMS_6	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	2333.19
Gas Chromatography	Se-Adenosylselenomethionine_TMS_7	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2061.74
Gas Chromatography	Se-Adenosylselenomethionine_TMS_8	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	1703.26
Gas Chromatography	Se-Adenosylselenomethionine_TMS_9	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	3747.66
Gas Chromatography	Se-Adenosylselenomethionine_TMS_10	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2210.47
Gas Chromatography	Se-Adenosylselenomethionine_TMS_11	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	1616.49
Gas Chromatography	Se-Adenosylselenomethionine_TMS_12	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	2137.88
Gas Chromatography	Se-Adenosylselenomethionine_TMS_13	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1249.28
Gas Chromatography	Se-Adenosylselenomethionine_TMS_14	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	3159.48
Gas Chromatography	Se-Adenosylselenomethionine_TMS_15	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	1966.49
Gas Chromatography	Se-Adenosylselenomethionine_TMS_16	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	1527.93
Gas Chromatography	Se-Adenosylselenomethionine_TMS_17	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	2972.52
Gas Chromatography	Se-Adenosylselenomethionine_TMS_18	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1786.85
Gas Chromatography	Se-Adenosylselenomethionine_TMS_19	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	1651.32
Gas Chromatography	Se-Adenosylselenomethionine_TMS_20	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	2514.19
Gas Chromatography	Se-Adenosylselenomethionine_TMS_21	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	3124.63
Gas Chromatography	Se-Adenosylselenomethionine_TMS_22	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2213.34
Gas Chromatography	Se-Adenosylselenomethionine_TMS_23	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	2404.64
Gas Chromatography	Se-Adenosylselenomethionine_TMS_24	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	2872.98
Gas Chromatography	Se-Adenosylselenomethionine_TMS_25	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	1261.19
Gas Chromatography	Se-Adenosylselenomethionine_TMS_26	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1502.13
Gas Chromatography	Se-Adenosylselenomethionine_TMS_27	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2176.94
Gas Chromatography	Se-Adenosylselenomethionine_TMS_28	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	3442.92
Gas Chromatography	Se-Adenosylselenomethionine_TMS_29	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	2279.69
Gas Chromatography	Se-Adenosylselenomethionine_TMS_30	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	2509.54
Gas Chromatography	Se-Adenosylselenomethionine_TMS_31	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2504.66
Gas Chromatography	Se-Adenosylselenomethionine_TMS_32	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1272.44
Gas Chromatography	Se-Adenosylselenomethionine_TMS_33	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1802.74
Gas Chromatography	Se-Adenosylselenomethionine_TMS_34	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	621.872
Gas Chromatography	Se-Adenosylselenomethionine_TMS_35	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	2078.02
Gas Chromatography	Se-Adenosylselenomethionine_TMS_36	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1766.84
Gas Chromatography	Se-Adenosylselenomethionine_TMS_37	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1429.5
Gas Chromatography	Se-Adenosylselenomethionine_TMS_38	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	1480.62
Gas Chromatography	Se-Adenosylselenomethionine_TMS_39	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	1237.07
Gas Chromatography	Se-Adenosylselenomethionine_TMS_40	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	2202.02
Gas Chromatography	Se-Adenosylselenomethionine_TMS_41	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2906.98
Gas Chromatography	Se-Adenosylselenomethionine_TMS_42	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2460.26
Gas Chromatography	Se-Adenosylselenomethionine_TMS_43	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1810.86
Gas Chromatography	Se-Adenosylselenomethionine_TMS_44	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	1617.45
Gas Chromatography	Se-Adenosylselenomethionine_TMS_45	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	1486.09
Gas Chromatography	Se-Adenosylselenomethionine_TMS_46	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1524.08
Gas Chromatography	Se-Adenosylselenomethionine_TMS_47	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1358.91
Gas Chromatography	Se-Adenosylselenomethionine_TMS_48	C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1400.71
Gas Chromatography	Se-Adenosylselenomethionine_TMS_49	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	1738.37
Gas Chromatography	Se-Adenosylselenomethionine_TMS_50	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	1008.36
Gas Chromatography	Se-Adenosylselenomethionine_TMS_51	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1766.89
Gas Chromatography	Se-Adenosylselenomethionine_TMS_52	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1773.34
Gas Chromatography	Se-Adenosylselenomethionine_TMS_53	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	2086.92
Gas Chromatography	Se-Adenosylselenomethionine_TMS_54	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2512.28
Gas Chromatography	Se-Adenosylselenomethionine_TMS_55	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1373.3
Gas Chromatography	Se-Adenosylselenomethionine_TMS_56	C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1260.53
Gas Chromatography	Se-Adenosylselenomethionine_TMS_57	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	2293.23
Gas Chromatography	Se-Adenosylselenomethionine_TMS_58	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	2956.87
Gas Chromatography	Se-Adenosylselenomethionine_TMS_59	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1407.77
Gas Chromatography	Se-Adenosylselenomethionine_TMS_60	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2803.03
Gas Chromatography	Se-Adenosylselenomethionine_TMS_61	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	standard polar	2025-10-23	2127.53
Gas Chromatography	Se-Adenosylselenomethionine_TMS_62	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2186.02
Gas Chromatography	Se-Adenosylselenomethionine_TMS_63	C[Se+](CCC(N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2481.25
Gas Chromatography	Se-Adenosylselenomethionine_TMS_64	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	1773.34
Gas Chromatography	Se-Adenosylselenomethionine_TMS_65	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1412.42
Gas Chromatography	Se-Adenosylselenomethionine_TMS_66	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1269.48
Gas Chromatography	Se-Adenosylselenomethionine_TMS_67	C[Se+](CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2136.1
Gas Chromatography	Se-Adenosylselenomethionine_TMS_68	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	2366.31
Gas Chromatography	Se-Adenosylselenomethionine_TMS_69	C[Se+](CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	3804.46
Gas Chromatography	Se-Adenosylselenomethionine_TMS_70	C[Se+](CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	-230.482

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192072	S-adenosylmethionine synthase isoform type-2	Unknown	P31153	Homo sapiens
MMDBp0192084	S-adenosylmethionine synthase isoform type-1	Unknown	Q00266	Homo sapiens
MMDBp0192132	Protein arginine N-methyltransferase 3	Unknown	O60678	Homo sapiens
MMDBp0193947	Methionine adenosyltransferase 2 subunit beta	Unknown	Q9NZL9	Homo sapiens
MMDBp0196837	HemK methyltransferase family member 1	Unknown	Q9Y5R4
MMDBp0196881	Methyltransferase-like protein 2B	Unknown	Q6P1Q9
MMDBp0196882	Methyltransferase-like protein 6	Unknown	Q8TCB7
MMDBp0197020	Uncharacterized methyltransferase WBSCR22	Unknown	O43709

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0011118

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027900

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24892761

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Se-Adenosylselenomethionine (MMDBc0029904)

MOL for #<Metabolite:0x00007fc977bb5f38>

3D MOL for #<Metabolite:0x00007fc977bb5f38>

3D SDF for #<Metabolite:0x00007fc977bb5f38>

3D-SDF for #<Metabolite:0x00007fc977bb5f38>

PDB for #<Metabolite:0x00007fc977bb5f38>

3D PDB for #<Metabolite:0x00007fc977bb5f38>

SMILES for #<Metabolite:0x00007fc977bb5f38>

INCHI for #<Metabolite:0x00007fc977bb5f38>

Structure for #<Metabolite:0x00007fc977bb5f38>

3D Structure for #<Metabolite:0x00007fc977bb5f38>