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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-12-11 17:02:22 UTC

Update Date

2022-09-22 18:35:13 UTC

HMDB ID

HMDB0240254

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Creatine riboside

Description

Creatine riboside is a conjugate between creatine and ribose. It is a novel diagnostic marker for lung cancer that is elevated in the urine of non-small cell lung cancer subjects (PMID: 24736543 ). Creatine riboside may be a product of both high creatine levels within tumor cells and the characteristic high phosphate flux of cancer cells. Increased mutagenicity of creatine and ribose pyrolysis products in cooked foods has been reported, suggesting a functional role of creatine riboside in tumorigenesis (PMID: 24736543 ). Creatine riboside is likely not an enzyme-synthesized product as it can be formed spontaneously by mixing creatine with ribose. It can be synthesized in modestly high yields by reacting ribose and creatine in the presence of ammonium bicarbonate and heating the two compounds at 80°C for 10 minutes.

Structure

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

HMDB0240254
     RDKit          3D
Creatine riboside
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.0535    1.7632   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.4962    0.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -0.2438    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.7687    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -0.6019   -0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -1.4866    1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -0.0060    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -0.8713   -0.9109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    0.4801    0.7368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    0.3558    0.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0729    0.9280    0.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    0.5339    0.1024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4717    1.0383    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939    2.4503    0.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -0.9531    0.1348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7243   -1.6250   -0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -1.0674   -0.1369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2798   -1.3894   -1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    2.5806    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    1.9575   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    1.8256   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    0.3725    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -1.1294    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -2.4890    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -1.2133   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    0.9244    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    0.9448   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    0.9745   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487    0.6241    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233    0.8222   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    2.7143    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -1.3137    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -2.4908   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -1.7725    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -2.3642   -1.5148 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  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  3
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  6
 12 28  1  6
 13 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  1
 16 33  1  0
 17 34  1  1
 18 35  1  0
M  END


  Mrv1652312111718162D          

 18 18  0  0  0  0            999 V2000
 2500.0459 2500.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3311 2500.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6163 2500.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9014 2500.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1866 2500.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4716 2500.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1866 2501.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6163 2501.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3311 2499.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5151 2498.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3053 2498.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8133 2500.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5283 2500.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4267 2500.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7593 2500.1145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.0142 2499.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.8392 2499.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.0941 2500.1145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 16 10  1  1  0  0  0
 17 11  1  1  0  0  0
 18 12  1  6  0  0  0
 15  1  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240254

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CC(O)=O)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17N3O6/c1-12(2-5(14)15)9(10)11-8-7(17)6(16)4(3-13)18-8/h4,6-8,13,16-17H,2-3H2,1H3,(H2,10,11)(H,14,15)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
BGJFEKXALPJEGN-XVFCMESISA-N

> <FORMULA>
C9H17N3O6

> <MOLECULAR_WEIGHT>
263.25

> <EXACT_MASS>
263.111735279

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.422330865952052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{N'-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylcarbamimidamido}acetic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-4.370274252848137

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.600054785433361

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.091751289373215

> <JCHEM_PKA_STRONGEST_BASIC>
11.437246185059417

> <JCHEM_POLAR_SURFACE_AREA>
146.34

> <JCHEM_REFRACTIVITY>
68.48689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{N'-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylcarbamimidamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240254
     RDKit          3D
Creatine riboside
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.0535    1.7632   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.4962    0.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -0.2438    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.7687    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -0.6019   -0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -1.4866    1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -0.0060    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -0.8713   -0.9109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    0.4801    0.7368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    0.3558    0.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0729    0.9280    0.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    0.5339    0.1024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4717    1.0383    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939    2.4503    0.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -0.9531    0.1348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7243   -1.6250   -0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -1.0674   -0.1369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2798   -1.3894   -1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    2.5806    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    1.9575   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    1.8256   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    0.3725    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -1.1294    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -2.4890    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -1.2133   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    0.9244    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    0.9448   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    0.9745   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487    0.6241    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233    0.8222   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    2.7143    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -1.3137    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -2.4908   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -1.7725    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -2.3642   -1.5148 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  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  3
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  6
 12 28  1  6
 13 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  1
 16 33  1  0
 17 34  1  1
 18 35  1  0
M  END

HEADER    PROTEIN                                 11-DEC-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-DEC-17         0                                  
HETATM    1  N   UNK     0    4666.7524667.632   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0    4665.4184666.863   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    4664.0844667.632   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    4662.7494666.863   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4661.4154667.632   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    4660.0804666.863   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    4661.4154669.173   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    4664.0844669.173   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    4665.4184665.323   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0    4667.6284664.175   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    4670.9704664.160   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4671.9184667.632   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4673.2534666.863   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4669.3304667.786   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    4668.0844666.880   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4668.5604665.416   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4670.1004665.416   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4670.5764666.880   0.000  0.00  0.00           C+0
CONECT    1    2   15                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3                                                            
CONECT    9    2                                                            
CONECT   10   16                                                            
CONECT   11   17                                                            
CONECT   12   13   18                                                       
CONECT   13   12                                                            
CONECT   14   15   18                                                       
CONECT   15   16   14    1                                                  
CONECT   16   15   17   10                                                  
CONECT   17   16   18   11                                                  
CONECT   18   17   14   12                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0240254
HETATM    1  C1  UNL     1       3.054   1.763  -0.107  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.648   0.496   0.435  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.478  -0.244   1.331  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.694  -0.769   0.678  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.955  -0.602  -0.543  1.00  0.00           O  
HETATM    6  O2  UNL     1       5.628  -1.487   1.404  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.377  -0.006   0.044  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.275  -0.871  -0.911  1.00  0.00           N  
HETATM    9  N3  UNL     1       0.237   0.480   0.737  1.00  0.00           N  
HETATM   10  C5  UNL     1      -1.045   0.356   0.128  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.073   0.928   0.908  1.00  0.00           O  
HETATM   12  C6  UNL     1      -3.167   0.534   0.102  1.00  0.00           C  
HETATM   13  C7  UNL     1      -4.472   1.038   0.592  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.394   2.450   0.600  1.00  0.00           O  
HETATM   15  C8  UNL     1      -2.992  -0.953   0.135  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.724  -1.625  -0.823  1.00  0.00           O  
HETATM   17  C9  UNL     1      -1.482  -1.067  -0.137  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.280  -1.389  -1.477  1.00  0.00           O  
HETATM   19  H1  UNL     1       2.551   2.581   0.453  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.126   1.957  -0.100  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.707   1.826  -1.169  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.704   0.372   2.223  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.918  -1.129   1.720  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.635  -2.489   1.504  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.114  -1.213  -1.407  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.320   0.924   1.677  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.070   0.945  -0.825  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.966   0.974  -0.893  1.00  0.00           H  
HETATM   29  H11 UNL     1      -4.849   0.624   1.525  1.00  0.00           H  
HETATM   30  H12 UNL     1      -5.223   0.822  -0.224  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.465   2.714   0.777  1.00  0.00           H  
HETATM   32  H14 UNL     1      -3.150  -1.314   1.152  1.00  0.00           H  
HETATM   33  H15 UNL     1      -4.020  -2.491  -0.432  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.003  -1.772   0.558  1.00  0.00           H  
HETATM   35  H17 UNL     1      -1.045  -2.364  -1.515  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    7
CONECT    3    4   22   23
CONECT    4    5    5    6
CONECT    6   24
CONECT    7    8    8    9
CONECT    8   25
CONECT    9   10   26
CONECT   10   11   17   27
CONECT   11   12
CONECT   12   13   15   28
CONECT   13   14   29   30
CONECT   14   31
CONECT   15   16   17   32
CONECT   16   33
CONECT   17   18   34
CONECT   18   35
END

HMDB0240254
     RDKit          3D
Creatine riboside
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.0535    1.7632   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.4962    0.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -0.2438    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.7687    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -0.6019   -0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -1.4866    1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -0.0060    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -0.8713   -0.9109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    0.4801    0.7368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    0.3558    0.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0729    0.9280    0.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    0.5339    0.1024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4717    1.0383    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939    2.4503    0.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -0.9531    0.1348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7243   -1.6250   -0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -1.0674   -0.1369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2798   -1.3894   -1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    2.5806    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    1.9575   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    1.8256   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    0.3725    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -1.1294    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -2.4890    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -1.2133   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    0.9244    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    0.9448   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    0.9745   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487    0.6241    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233    0.8222   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    2.7143    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -1.3137    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -2.4908   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -1.7725    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -2.3642   -1.5148 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  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  3
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  6
 12 28  1  6
 13 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  1
 16 33  1  0
 17 34  1  1
 18 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(2-(3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-1-methylcarbamimidamido)acetic acid	HMDB
Β-D-ribofuranosylcreatine	HMDB
beta-D-Ribofuranosylcreatine	HMDB
N-[Imino(β-D-ribofuranosylamino)methyl]-N-methylglycine	HMDB
N-[Imino(beta-D-ribofuranosylamino)methyl]-N-methylglycine	HMDB

Chemical Formula

C₉H₁₇N₃O₆

Average Molecular Weight

263.25

Monoisotopic Molecular Weight

263.111735279

IUPAC Name

2-{N'-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylcarbamimidamido}acetic acid

Traditional Name

{N'-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylcarbamimidamido}acetic acid

CAS Registry Number

1616693-92-5

SMILES

CN(CC(O)=O)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C9H17N3O6/c1-12(2-5(14)15)9(10)11-8-7(17)6(16)4(3-13)18-8/h4,6-8,13,16-17H,2-3H2,1H3,(H2,10,11)(H,14,15)/t4-,6-,7-,8-/m1/s1

InChI Key

BGJFEKXALPJEGN-XVFCMESISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

N-glycosyl compound
Alpha-amino acid or derivatives
Pentose monosaccharide
Monosaccharide
Oxolane
1,2-diol
Amino acid or derivatives
Guanidine
Amino acid
Secondary alcohol
Tertiary amine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Carboximidamide
Organoheterocyclic compound
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Imine
Organic oxide
Carbonyl group
Primary alcohol
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 24736543)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-4.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	11.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	146.34 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.49 m³·mol⁻¹	ChemAxon
Polarizability	24.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M-H]-	158.005	31661259
AllCCS	[M+H]+	158.27	31661259
DeepCCS	[M+H]+	158.708	30932474
DeepCCS	[M-H]-	156.329	30932474
DeepCCS	[M-2H]-	190.723	30932474
DeepCCS	[M+Na]+	166.149	30932474
AllCCS	[M+H]+	158.3	32859911
AllCCS	[M+H-H2O]+	154.9	32859911
AllCCS	[M+NH4]+	161.4	32859911
AllCCS	[M+Na]+	162.3	32859911
AllCCS	[M-H]-	158.0	32859911
AllCCS	[M+Na-2H]-	158.3	32859911
AllCCS	[M+HCOO]-	158.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Creatine riboside	CN(CC(O)=O)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	3742.2	Standard polar	33892256
Creatine riboside	CN(CC(O)=O)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2270.4	Standard non polar	33892256
Creatine riboside	CN(CC(O)=O)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2555.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Creatine riboside,1TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2468.5	Semi standard non polar	33892256
Creatine riboside,1TMS,isomer #2	CN(CC(=O)O)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O	2499.2	Semi standard non polar	33892256
Creatine riboside,1TMS,isomer #3	CN(CC(=O)O)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O	2496.2	Semi standard non polar	33892256
Creatine riboside,1TMS,isomer #4	CN(CC(=O)O)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C	2496.8	Semi standard non polar	33892256
Creatine riboside,1TMS,isomer #5	CN(CC(=O)O)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2443.8	Semi standard non polar	33892256
Creatine riboside,1TMS,isomer #6	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C	2476.0	Semi standard non polar	33892256
Creatine riboside,2TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O	2509.2	Semi standard non polar	33892256
Creatine riboside,2TMS,isomer #10	CN(CC(=O)O)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2453.8	Semi standard non polar	33892256
Creatine riboside,2TMS,isomer #11	CN(CC(=O)O)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O	2451.7	Semi standard non polar	33892256
Creatine riboside,2TMS,isomer #12	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	2444.9	Semi standard non polar	33892256
Creatine riboside,2TMS,isomer #13	CN(CC(=O)O)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C	2443.1	Semi standard non polar	33892256
Creatine riboside,2TMS,isomer #14	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2453.9	Semi standard non polar	33892256
Creatine riboside,2TMS,isomer #15	CN(CC(=O)O)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C	2440.4	Semi standard non polar	33892256
Creatine riboside,2TMS,isomer #2	CN(CC(=O)O[Si](C)(C)C)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O	2485.0	Semi standard non polar	33892256
Creatine riboside,2TMS,isomer #3	CN(CC(=O)O[Si](C)(C)C)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C	2477.1	Semi standard non polar	33892256
Creatine riboside,2TMS,isomer #4	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2445.2	Semi standard non polar	33892256
Creatine riboside,2TMS,isomer #5	CN(CC(=O)O[Si](C)(C)C)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C	2442.7	Semi standard non polar	33892256
Creatine riboside,2TMS,isomer #6	CN(CC(=O)O)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2483.8	Semi standard non polar	33892256
Creatine riboside,2TMS,isomer #7	CN(CC(=O)O)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2504.8	Semi standard non polar	33892256
Creatine riboside,2TMS,isomer #8	CN(CC(=O)O)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O	2465.2	Semi standard non polar	33892256
Creatine riboside,2TMS,isomer #9	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C	2472.9	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2488.8	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #10	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C	2418.5	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #11	CN(CC(=O)O)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2470.8	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #12	CN(CC(=O)O)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2456.8	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #13	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	2446.7	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #14	CN(CC(=O)O)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2465.8	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #15	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2465.6	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #16	CN(CC(=O)O)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C	2456.9	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #17	CN(CC(=O)O)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2421.5	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #18	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2435.7	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #19	CN(CC(=O)O)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	2432.1	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #2	CN(CC(=O)O[Si](C)(C)C)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2508.7	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #20	CN(CC(=O)O)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2426.6	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #3	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O	2460.3	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #4	CN(CC(=O)O[Si](C)(C)C)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C	2456.9	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #5	CN(CC(=O)O[Si](C)(C)C)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2442.6	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #6	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O	2445.4	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #7	CN(CC(=O)O[Si](C)(C)C)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	2414.7	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #8	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C	2438.6	Semi standard non polar	33892256
Creatine riboside,3TMS,isomer #9	CN(CC(=O)O[Si](C)(C)C)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2422.8	Semi standard non polar	33892256
Creatine riboside,4TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2459.2	Semi standard non polar	33892256
Creatine riboside,4TMS,isomer #10	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2436.7	Semi standard non polar	33892256
Creatine riboside,4TMS,isomer #11	CN(CC(=O)O)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2434.8	Semi standard non polar	33892256
Creatine riboside,4TMS,isomer #12	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2451.4	Semi standard non polar	33892256
Creatine riboside,4TMS,isomer #13	CN(CC(=O)O)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	2446.6	Semi standard non polar	33892256
Creatine riboside,4TMS,isomer #14	CN(CC(=O)O)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2455.0	Semi standard non polar	33892256
Creatine riboside,4TMS,isomer #15	CN(CC(=O)O)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2438.3	Semi standard non polar	33892256
Creatine riboside,4TMS,isomer #2	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2457.6	Semi standard non polar	33892256
Creatine riboside,4TMS,isomer #3	CN(CC(=O)O[Si](C)(C)C)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	2462.5	Semi standard non polar	33892256
Creatine riboside,4TMS,isomer #4	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2475.3	Semi standard non polar	33892256
Creatine riboside,4TMS,isomer #5	CN(CC(=O)O[Si](C)(C)C)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2476.0	Semi standard non polar	33892256
Creatine riboside,4TMS,isomer #6	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C	2463.1	Semi standard non polar	33892256
Creatine riboside,4TMS,isomer #7	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2418.2	Semi standard non polar	33892256
Creatine riboside,4TMS,isomer #8	CN(CC(=O)O[Si](C)(C)C)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2438.2	Semi standard non polar	33892256
Creatine riboside,4TMS,isomer #9	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	2441.5	Semi standard non polar	33892256
Creatine riboside,5TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2423.4	Semi standard non polar	33892256
Creatine riboside,5TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2243.3	Standard non polar	33892256
Creatine riboside,5TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3168.8	Standard polar	33892256
Creatine riboside,5TMS,isomer #2	CN(CC(=O)O[Si](C)(C)C)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2481.9	Semi standard non polar	33892256
Creatine riboside,5TMS,isomer #2	CN(CC(=O)O[Si](C)(C)C)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2399.2	Standard non polar	33892256
Creatine riboside,5TMS,isomer #2	CN(CC(=O)O[Si](C)(C)C)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2997.2	Standard polar	33892256
Creatine riboside,5TMS,isomer #3	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	2455.0	Semi standard non polar	33892256
Creatine riboside,5TMS,isomer #3	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	2252.8	Standard non polar	33892256
Creatine riboside,5TMS,isomer #3	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	2905.4	Standard polar	33892256
Creatine riboside,5TMS,isomer #4	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2464.1	Semi standard non polar	33892256
Creatine riboside,5TMS,isomer #4	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2265.5	Standard non polar	33892256
Creatine riboside,5TMS,isomer #4	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2931.7	Standard polar	33892256
Creatine riboside,5TMS,isomer #5	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2452.3	Semi standard non polar	33892256
Creatine riboside,5TMS,isomer #5	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2270.6	Standard non polar	33892256
Creatine riboside,5TMS,isomer #5	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2865.5	Standard polar	33892256
Creatine riboside,5TMS,isomer #6	CN(CC(=O)O)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2445.5	Semi standard non polar	33892256
Creatine riboside,5TMS,isomer #6	CN(CC(=O)O)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2255.2	Standard non polar	33892256
Creatine riboside,5TMS,isomer #6	CN(CC(=O)O)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2899.7	Standard polar	33892256
Creatine riboside,6TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2477.9	Semi standard non polar	33892256
Creatine riboside,6TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2305.4	Standard non polar	33892256
Creatine riboside,6TMS,isomer #1	CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	2717.1	Standard polar	33892256
Creatine riboside,1TBDMS,isomer #1	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2715.4	Semi standard non polar	33892256
Creatine riboside,1TBDMS,isomer #2	CN(CC(=O)O)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	2766.1	Semi standard non polar	33892256
Creatine riboside,1TBDMS,isomer #3	CN(CC(=O)O)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2736.3	Semi standard non polar	33892256
Creatine riboside,1TBDMS,isomer #4	CN(CC(=O)O)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2727.8	Semi standard non polar	33892256
Creatine riboside,1TBDMS,isomer #5	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2714.7	Semi standard non polar	33892256
Creatine riboside,1TBDMS,isomer #6	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	2710.8	Semi standard non polar	33892256
Creatine riboside,2TBDMS,isomer #1	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	2988.6	Semi standard non polar	33892256
Creatine riboside,2TBDMS,isomer #10	CN(CC(=O)O)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2925.2	Semi standard non polar	33892256
Creatine riboside,2TBDMS,isomer #11	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2921.3	Semi standard non polar	33892256
Creatine riboside,2TBDMS,isomer #12	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	2907.8	Semi standard non polar	33892256
Creatine riboside,2TBDMS,isomer #13	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2905.9	Semi standard non polar	33892256
Creatine riboside,2TBDMS,isomer #14	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2906.3	Semi standard non polar	33892256
Creatine riboside,2TBDMS,isomer #15	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	2886.9	Semi standard non polar	33892256
Creatine riboside,2TBDMS,isomer #2	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2958.7	Semi standard non polar	33892256
Creatine riboside,2TBDMS,isomer #3	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2945.9	Semi standard non polar	33892256
Creatine riboside,2TBDMS,isomer #4	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2918.0	Semi standard non polar	33892256
Creatine riboside,2TBDMS,isomer #5	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	2874.8	Semi standard non polar	33892256
Creatine riboside,2TBDMS,isomer #6	CN(CC(=O)O)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2973.9	Semi standard non polar	33892256
Creatine riboside,2TBDMS,isomer #7	CN(CC(=O)O)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2990.4	Semi standard non polar	33892256
Creatine riboside,2TBDMS,isomer #8	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	2949.8	Semi standard non polar	33892256
Creatine riboside,2TBDMS,isomer #9	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	2934.5	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #1	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3165.1	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #10	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3067.9	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #11	CN(CC(=O)O)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3149.2	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #12	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3125.6	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #13	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3116.5	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #14	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3134.4	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #15	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3122.6	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #16	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3086.5	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #17	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3091.2	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #18	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3093.6	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #19	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3088.5	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #2	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3176.8	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #20	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3076.0	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #3	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3127.6	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #4	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3087.4	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #5	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3132.7	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #6	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3122.7	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #7	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3073.3	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #8	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3109.1	Semi standard non polar	33892256
Creatine riboside,3TBDMS,isomer #9	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3070.5	Semi standard non polar	33892256
Creatine riboside,4TBDMS,isomer #1	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3325.7	Semi standard non polar	33892256
Creatine riboside,4TBDMS,isomer #10	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3256.7	Semi standard non polar	33892256
Creatine riboside,4TBDMS,isomer #11	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3276.9	Semi standard non polar	33892256
Creatine riboside,4TBDMS,isomer #12	CN(CC(=O)O)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3301.1	Semi standard non polar	33892256
Creatine riboside,4TBDMS,isomer #13	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3276.5	Semi standard non polar	33892256
Creatine riboside,4TBDMS,isomer #14	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3276.0	Semi standard non polar	33892256
Creatine riboside,4TBDMS,isomer #15	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3261.8	Semi standard non polar	33892256
Creatine riboside,4TBDMS,isomer #2	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3289.4	Semi standard non polar	33892256
Creatine riboside,4TBDMS,isomer #3	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3283.3	Semi standard non polar	33892256
Creatine riboside,4TBDMS,isomer #4	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3305.2	Semi standard non polar	33892256
Creatine riboside,4TBDMS,isomer #5	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3286.0	Semi standard non polar	33892256
Creatine riboside,4TBDMS,isomer #6	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3267.3	Semi standard non polar	33892256
Creatine riboside,4TBDMS,isomer #7	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3272.3	Semi standard non polar	33892256
Creatine riboside,4TBDMS,isomer #8	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3264.3	Semi standard non polar	33892256
Creatine riboside,4TBDMS,isomer #9	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3272.9	Semi standard non polar	33892256
Creatine riboside,5TBDMS,isomer #1	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3443.2	Semi standard non polar	33892256
Creatine riboside,5TBDMS,isomer #1	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3028.5	Standard non polar	33892256
Creatine riboside,5TBDMS,isomer #1	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3441.5	Standard polar	33892256
Creatine riboside,5TBDMS,isomer #2	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3485.2	Semi standard non polar	33892256
Creatine riboside,5TBDMS,isomer #2	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3265.0	Standard non polar	33892256
Creatine riboside,5TBDMS,isomer #2	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3367.8	Standard polar	33892256
Creatine riboside,5TBDMS,isomer #3	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3438.2	Semi standard non polar	33892256
Creatine riboside,5TBDMS,isomer #3	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3085.1	Standard non polar	33892256
Creatine riboside,5TBDMS,isomer #3	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3271.7	Standard polar	33892256
Creatine riboside,5TBDMS,isomer #4	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3440.4	Semi standard non polar	33892256
Creatine riboside,5TBDMS,isomer #4	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3095.8	Standard non polar	33892256
Creatine riboside,5TBDMS,isomer #4	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3287.9	Standard polar	33892256
Creatine riboside,5TBDMS,isomer #5	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3424.5	Semi standard non polar	33892256
Creatine riboside,5TBDMS,isomer #5	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3109.5	Standard non polar	33892256
Creatine riboside,5TBDMS,isomer #5	CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3242.5	Standard polar	33892256
Creatine riboside,5TBDMS,isomer #6	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3437.6	Semi standard non polar	33892256
Creatine riboside,5TBDMS,isomer #6	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3075.7	Standard non polar	33892256
Creatine riboside,5TBDMS,isomer #6	CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3279.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Creatine riboside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine riboside 10V, Positive-QTOF	splash10-01q9-1950000000-8798d725215a17423042	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine riboside 20V, Positive-QTOF	splash10-0089-7920000000-15d61edf276e253c34e8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine riboside 40V, Positive-QTOF	splash10-00e9-9700000000-3ecd2b3dba24a5ee80ba	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine riboside 10V, Negative-QTOF	splash10-01x0-1930000000-58c1687d1526b319e5b8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine riboside 20V, Negative-QTOF	splash10-008i-9500000000-9b09b5b1d5981573c503	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine riboside 40V, Negative-QTOF	splash10-01q9-5900000000-92eb5b0dd1d24647bd86	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine riboside 10V, Negative-QTOF	splash10-03dl-5590000000-90fa4e11ad575b3cc7d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine riboside 20V, Negative-QTOF	splash10-0019-9700000000-7f56374620b7df675b31	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine riboside 40V, Negative-QTOF	splash10-00dl-9000000000-736ef53aabad7f6870cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine riboside 10V, Positive-QTOF	splash10-03di-2490000000-25a3566a0d89b1d66b7b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine riboside 20V, Positive-QTOF	splash10-01pc-9610000000-d393cdd4de2ca080e1af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine riboside 40V, Positive-QTOF	splash10-00di-9400000000-8a46004e0f6ec13b5eae	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24736543	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Non–small cell lung cancer (NSCLC)	24736543	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

43055099

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91885405

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Mathe EA, Patterson AD, Haznadar M, Manna SK, Krausz KW, Bowman ED, Shields PG, Idle JR, Smith PB, Anami K, Kazandjian DG, Hatzakis E, Gonzalez FJ, Harris CC: Noninvasive urinary metabolomic profiling identifies diagnostic and prognostic markers in lung cancer. Cancer Res. 2014 Jun 15;74(12):3259-70. doi: 10.1158/0008-5472.CAN-14-0109. Epub 2014 Apr 15. [PubMed:24736543 ]

Showing metabocard for Creatine riboside (HMDB0240254)

MOL for HMDB0240254 (Creatine riboside)

3D MOL for HMDB0240254 (Creatine riboside)

3D SDF for HMDB0240254 (Creatine riboside)

3D-SDF for HMDB0240254 (Creatine riboside)

PDB for HMDB0240254 (Creatine riboside)

3D PDB for HMDB0240254 (Creatine riboside)

SMILES for HMDB0240254 (Creatine riboside)

INCHI for HMDB0240254 (Creatine riboside)

Structure for HMDB0240254 (Creatine riboside)

3D Structure for HMDB0240254 (Creatine riboside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra