Showing metabocard for Se-Adenosylselenomethionine (MMDBc0029904)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:46:18 UTC
Update Date2022-08-31 17:37:33 UTC
Metabolite IDMMDBc0029904
Metabolite Identification
Common NameSe-Adenosylselenomethionine
DescriptionSe-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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9213db3a38>


  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
Download

3D MOL for #<Metabolite:0x00007f9213db3a38>

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
Download

3D SDF for #<Metabolite:0x00007f9213db3a38>


  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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9213db3a38>

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
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PDB for #<Metabolite:0x00007f9213db3a38>

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
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3D PDB for #<Metabolite:0x00007f9213db3a38>

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
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SMILES for #<Metabolite:0x00007f9213db3a38>

C[Se+](CCC(N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N
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INCHI for #<Metabolite:0x00007f9213db3a38>

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
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SynonymsNot Available
Molecular FormulaC15H23N6O5Se
Average Mass446.34
Monoisotopic Mass447.089514704
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 Namese-adenosylselenomethionine
CAS Registry NumberNot 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 KeyGGJFWMOVUFBSIN-YDBXVIPQSA-O