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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:47:49 UTC

Update Date

2021-09-26 23:03:26 UTC

HMDB ID

HMDB0251437

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dioxolane guanosine

Description

Dioxolane guanosine belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review a significant number of articles have been published on Dioxolane guanosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dioxolane guanosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dioxolane guanosine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0251437
     RDKit          3D
Dioxolane guanosine
 29 31  0  0  0  0  0  0  0  0999 V2000
    3.2871    2.8094   -0.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    1.4422   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    0.9569   -0.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -0.3521   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -1.1730    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792   -2.4180    0.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -2.3987   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -1.1120   -0.3911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -0.6786   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -1.7863   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -1.0141   -0.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    0.0592    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.3071   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787    1.0428   -0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    0.3136    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -0.6791    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -1.4464    0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    0.6163    0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904    3.2713   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    3.3429    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -3.2320   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.4350   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -2.1296    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -2.5621   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.2658    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    1.5916   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    2.0685    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734    1.8594    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206    1.0015    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  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
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  1  0
  8  4  1  0
 15  9  1  0
  1 19  1  0
  1 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 18 29  1  0
M  END


  Mrv1652309112110482D          

 18 20  0  0  0  0            999 V2000
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251437

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O4/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-17-5(1-15)18-4/h3-5,15H,1-2H2,(H3,10,12,13,16)

> <INCHI_KEY>
DXNPMWVLIOKPNO-UHFFFAOYSA-N

> <FORMULA>
C9H11N5O4

> <MOLECULAR_WEIGHT>
253.218

> <EXACT_MASS>
253.081103854

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.59942773217574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-1.2264128200000004

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.852780802391472

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.157899806170857

> <JCHEM_PKA_STRONGEST_BASIC>
0.4484006604236715

> <JCHEM_POLAR_SURFACE_AREA>
123.99

> <JCHEM_REFRACTIVITY>
58.80699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251437
     RDKit          3D
Dioxolane guanosine
 29 31  0  0  0  0  0  0  0  0999 V2000
    3.2871    2.8094   -0.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    1.4422   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    0.9569   -0.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -0.3521   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -1.1730    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792   -2.4180    0.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -2.3987   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -1.1120   -0.3911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -0.6786   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -1.7863   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -1.0141   -0.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    0.0592    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.3071   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787    1.0428   -0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    0.3136    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -0.6791    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -1.4464    0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    0.6163    0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904    3.2713   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    3.3429    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -3.2320   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.4350   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -2.1296    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -2.5621   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.2658    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    1.5916   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    2.0685    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734    1.8594    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206    1.0015    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  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
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  1  0
  8  4  1  0
 15  9  1  0
  1 19  1  0
  1 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 18 29  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.744   3.899   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.293   5.860   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       5.198   0.237   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0251437
HETATM    1  N1  UNL     1       3.287   2.809  -0.376  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.970   1.442  -0.211  1.00  0.00           C  
HETATM    3  N2  UNL     1       1.718   0.957  -0.427  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.437  -0.352  -0.264  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.485  -1.173   0.133  1.00  0.00           C  
HETATM    6  N3  UNL     1       1.979  -2.418   0.231  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.672  -2.399  -0.088  1.00  0.00           C  
HETATM    8  N4  UNL     1       0.355  -1.112  -0.391  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.944  -0.679  -0.781  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.986  -1.786  -0.569  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.154  -1.014  -0.668  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.828   0.059   0.160  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.602   1.307  -0.218  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.979   1.043  -0.095  1.00  0.00           O  
HETATM   15  O3  UNL     1      -1.486   0.314   0.010  1.00  0.00           O  
HETATM   16  C9  UNL     1       3.763  -0.679   0.354  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.703  -1.446   0.716  1.00  0.00           O  
HETATM   18  N5  UNL     1       3.966   0.616   0.174  1.00  0.00           N  
HETATM   19  H1  UNL     1       3.190   3.271  -1.288  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.621   3.343   0.445  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.029  -3.232  -0.110  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.008  -0.435  -1.878  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.868  -2.130   0.468  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.917  -2.562  -1.324  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.105  -0.266   1.200  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.314   1.592  -1.233  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.376   2.068   0.555  1.00  0.00           H  
HETATM   28  H10 UNL     1      -5.473   1.859   0.160  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.921   1.001   0.337  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3   18
CONECT    3    4
CONECT    4    5    5    8
CONECT    5    6   16
CONECT    6    7    7
CONECT    7    8   21
CONECT    8    9
CONECT    9   10   15   22
CONECT   10   11   23   24
CONECT   11   12
CONECT   12   13   15   25
CONECT   13   14   26   27
CONECT   14   28
CONECT   16   17   17   18
CONECT   18   29
END

HMDB0251437
     RDKit          3D
Dioxolane guanosine
 29 31  0  0  0  0  0  0  0  0999 V2000
    3.2871    2.8094   -0.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    1.4422   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    0.9569   -0.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -0.3521   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -1.1730    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792   -2.4180    0.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -2.3987   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -1.1120   -0.3911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -0.6786   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -1.7863   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -1.0141   -0.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    0.0592    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.3071   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787    1.0428   -0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    0.3136    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -0.6791    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -1.4464    0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    0.6163    0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904    3.2713   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    3.3429    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -3.2320   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.4350   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -2.1296    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -2.5621   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.2658    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    1.5916   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    2.0685    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734    1.8594    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206    1.0015    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  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
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  1  0
  8  4  1  0
 15  9  1  0
  1 19  1  0
  1 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 18 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₁N₅O₄

Average Molecular Weight

253.218

Monoisotopic Molecular Weight

253.081103854

IUPAC Name

2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-6,9-dihydro-1H-purin-6-one

Traditional Name

2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1

InChI Identifier

InChI=1S/C9H11N5O4/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-17-5(1-15)18-4/h3-5,15H,1-2H2,(H3,10,12,13,16)

InChI Key

DXNPMWVLIOKPNO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Hypoxanthines

Alternative Parents

Substituents

6-oxopurine
Hypoxanthine
Aminopyrimidine
Pyrimidone
Pyrimidine
N-substituted imidazole
Meta-dioxolane
Azole
Heteroaromatic compound
Vinylogous amide
Imidazole
Acetal
Oxacycle
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.6	ALOGPS
logP	-1.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	10.16	ChemAxon
pKa (Strongest Basic)	0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	58.81 m³·mol⁻¹	ChemAxon
Polarizability	23.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	159.736	30932474
DeepCCS	[M-H]-	157.378	30932474
DeepCCS	[M-2H]-	190.962	30932474
DeepCCS	[M+Na]+	166.132	30932474
AllCCS	[M+H]+	156.0	32859911
AllCCS	[M+H-H2O]+	152.2	32859911
AllCCS	[M+NH4]+	159.5	32859911
AllCCS	[M+Na]+	160.5	32859911
AllCCS	[M-H]-	155.0	32859911
AllCCS	[M+Na-2H]-	154.6	32859911
AllCCS	[M+HCOO]-	154.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.5212 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.26 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	944.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	252.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	78.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	289.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	287.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	327.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	644.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	201.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	838.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	191.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	563.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	268.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	148.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dioxolane guanosine	NC1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1	3371.7	Standard polar	33892256
Dioxolane guanosine	NC1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1	2348.1	Standard non polar	33892256
Dioxolane guanosine	NC1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1	2855.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dioxolane guanosine,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO[Si](C)(C)C)O2)C(=O)[NH]1	2486.5	Semi standard non polar	33892256
Dioxolane guanosine,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO[Si](C)(C)C)O2)C(=O)[NH]1	2689.0	Standard non polar	33892256
Dioxolane guanosine,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO[Si](C)(C)C)O2)C(=O)[NH]1	4113.3	Standard polar	33892256
Dioxolane guanosine,2TMS,isomer #2	C[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)O1	2541.2	Semi standard non polar	33892256
Dioxolane guanosine,2TMS,isomer #2	C[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)O1	2624.5	Standard non polar	33892256
Dioxolane guanosine,2TMS,isomer #2	C[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)O1	4123.2	Standard polar	33892256
Dioxolane guanosine,2TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2C2COC(CO)O2)C(=O)[NH]1)[Si](C)(C)C	2487.4	Semi standard non polar	33892256
Dioxolane guanosine,2TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2C2COC(CO)O2)C(=O)[NH]1)[Si](C)(C)C	2790.8	Standard non polar	33892256
Dioxolane guanosine,2TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2C2COC(CO)O2)C(=O)[NH]1)[Si](C)(C)C	4075.3	Standard polar	33892256
Dioxolane guanosine,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1[Si](C)(C)C	2561.3	Semi standard non polar	33892256
Dioxolane guanosine,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1[Si](C)(C)C	2759.8	Standard non polar	33892256
Dioxolane guanosine,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1[Si](C)(C)C	4080.5	Standard polar	33892256
Dioxolane guanosine,3TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)O1	2509.6	Semi standard non polar	33892256
Dioxolane guanosine,3TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)O1	2792.7	Standard non polar	33892256
Dioxolane guanosine,3TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)O1	3643.7	Standard polar	33892256
Dioxolane guanosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C	2568.8	Semi standard non polar	33892256
Dioxolane guanosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C	2730.5	Standard non polar	33892256
Dioxolane guanosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO[Si](C)(C)C)O2)C(=O)N1[Si](C)(C)C	3683.2	Standard polar	33892256
Dioxolane guanosine,3TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2601.2	Semi standard non polar	33892256
Dioxolane guanosine,3TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2884.5	Standard non polar	33892256
Dioxolane guanosine,3TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3610.4	Standard polar	33892256
Dioxolane guanosine,4TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)O1	2626.5	Semi standard non polar	33892256
Dioxolane guanosine,4TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)O1	2874.9	Standard non polar	33892256
Dioxolane guanosine,4TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)O1	3302.0	Standard polar	33892256
Dioxolane guanosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]1	2880.1	Semi standard non polar	33892256
Dioxolane guanosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]1	3146.0	Standard non polar	33892256
Dioxolane guanosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]1	4015.3	Standard polar	33892256
Dioxolane guanosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)O1	2933.4	Semi standard non polar	33892256
Dioxolane guanosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)O1	3103.9	Standard non polar	33892256
Dioxolane guanosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)O1	4011.5	Standard polar	33892256
Dioxolane guanosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2C2COC(CO)O2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2875.7	Semi standard non polar	33892256
Dioxolane guanosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2C2COC(CO)O2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3247.1	Standard non polar	33892256
Dioxolane guanosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2C2COC(CO)O2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3908.1	Standard polar	33892256
Dioxolane guanosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1[Si](C)(C)C(C)(C)C	2954.9	Semi standard non polar	33892256
Dioxolane guanosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1[Si](C)(C)C(C)(C)C	3216.4	Standard non polar	33892256
Dioxolane guanosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1[Si](C)(C)C(C)(C)C	3889.7	Standard polar	33892256
Dioxolane guanosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)O1	3068.4	Semi standard non polar	33892256
Dioxolane guanosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)O1	3452.0	Standard non polar	33892256
Dioxolane guanosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)O1	3663.2	Standard polar	33892256
Dioxolane guanosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C	3168.4	Semi standard non polar	33892256
Dioxolane guanosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C	3410.8	Standard non polar	33892256
Dioxolane guanosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2COC(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N1[Si](C)(C)C(C)(C)C	3677.9	Standard polar	33892256
Dioxolane guanosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3149.2	Semi standard non polar	33892256
Dioxolane guanosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3533.8	Standard non polar	33892256
Dioxolane guanosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2C2COC(CO)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3593.4	Standard polar	33892256
Dioxolane guanosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)O1	3365.2	Semi standard non polar	33892256
Dioxolane guanosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)O1	3694.8	Standard non polar	33892256
Dioxolane guanosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)O1	3495.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dioxolane guanosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-7970000000-12114bdc7c58adf67f4a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioxolane guanosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioxolane guanosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioxolane guanosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioxolane guanosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioxolane guanosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioxolane guanosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioxolane guanosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioxolane guanosine 10V, Positive-QTOF	splash10-0udi-0900000000-361a2474138028086bb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioxolane guanosine 20V, Positive-QTOF	splash10-0udi-0900000000-361a2474138028086bb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioxolane guanosine 40V, Positive-QTOF	splash10-000i-0900000000-10cceb1edabe28ed871a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioxolane guanosine 10V, Negative-QTOF	splash10-0udi-0960000000-561052aace30735503f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioxolane guanosine 20V, Negative-QTOF	splash10-0udi-1900000000-43bd5725a0f9f29947c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioxolane guanosine 40V, Negative-QTOF	splash10-0kal-2900000000-2872b0b8c1046cbd757a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

333876

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

376370

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Dioxolane guanosine (HMDB0251437)

MOL for HMDB0251437 (Dioxolane guanosine)

3D MOL for HMDB0251437 (Dioxolane guanosine)

3D SDF for HMDB0251437 (Dioxolane guanosine)

3D-SDF for HMDB0251437 (Dioxolane guanosine)

PDB for HMDB0251437 (Dioxolane guanosine)

3D PDB for HMDB0251437 (Dioxolane guanosine)

SMILES for HMDB0251437 (Dioxolane guanosine)

INCHI for HMDB0251437 (Dioxolane guanosine)

Structure for HMDB0251437 (Dioxolane guanosine)

3D Structure for HMDB0251437 (Dioxolane guanosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra