MiMeDB: Showing metabocard for (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate (MMDBc0054992)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:39:24 UTC

Update Date

2022-08-12 20:09:11 UTC

Metabolite ID

MMDBc0054992

Metabolite Identification

Common Name

(8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate

Description

(8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate(4-) belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate(4-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221392D          

 36 39  0  0  1  0            999 V2000
    4.2449    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448    2.5075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7365    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    2.7651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0201    2.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    3.5020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0705    2.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3218    3.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    1.9151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8509    4.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    1.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    3.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    2.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446    2.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    1.2487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0966    1.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    7.2575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0831    6.6900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4962    6.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3866    3.9183    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7997    3.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    5.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    3.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156    5.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672    4.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896    6.4641    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    3.6923    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    5.0782    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    1.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    2.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    4.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    1.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 10 18  1  6  0  0  0
 26  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27  7  1  0  0  0  0
 30 19  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  2  0  0  0  0
 30 28  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  2  0  0  0  0
 31 26  1  0  0  0  0
 31 29  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  2  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
  2 33  1  1  0  0  0
  4 34  1  1  0  0  0
  7 35  1  1  0  0  0
  8 36  1  6  0  0  0
M  CHG  4  17  -1  19  -1  20  -1  22  -1
M  END


  Mrv1652306172221392D          

 36 39  0  0  1  0            999 V2000
    4.2449    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448    2.5075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7365    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    2.7651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0201    2.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    3.5020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0705    2.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3218    3.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    1.9151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8509    4.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    1.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    3.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    2.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446    2.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    1.2487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0966    1.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    7.2575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0831    6.6900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4962    6.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3866    3.9183    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7997    3.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    5.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    3.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156    5.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672    4.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896    6.4641    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    3.6923    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    5.0782    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    1.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    2.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    4.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    1.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 10 18  1  6  0  0  0
 26  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27  7  1  0  0  0  0
 30 19  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  2  0  0  0  0
 30 28  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  2  0  0  0  0
 31 26  1  0  0  0  0
 31 29  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  2  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
  2 33  1  1  0  0  0
  4 34  1  1  0  0  0
  7 35  1  1  0  0  0
  8 36  1  6  0  0  0
M  CHG  4  17  -1  19  -1  20  -1  22  -1
M  END
> <DATABASE_ID>
MMDBc0054992

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)[C@@]2([H])O[C@]([H])(COP([O-])(=O)OP(O)(=O)OP([O-])([O-])=O)[C@@]1(O)[C@@]1([H])NC3=C(NC(=N)N=C3[O-])N21

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O14P3/c11-9-13-5-3(6(17)14-9)12-8-10(18)2(27-7(4(10)16)15(5)8)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7-8,12,16,18H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-4/t2-,4+,7-,8+,10+/m1/s1

> <INCHI_KEY>
HRBCPXBJAWPPIC-FLISOKMQSA-J

> <FORMULA>
C10H12N5O14P3

> <MOLECULAR_WEIGHT>
519.15

> <EXACT_MASS>
518.9615554

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.988009604794854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10S,11R,12R,14R)-11,14-dihydroxy-12-({[hydroxy(phosphonooxy)phosphoryl phosphono]oxy}methyl)-5-imino-13-oxa-2,4,6,9-tetraazatetracyclo[9.2.1.0^{2,10}.0^{3,8}]tetradeca-3(8),6-dien-7-olate

> <JCHEM_LOGP>
-3.6937014093804654

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.533212907997253

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9705616556587762

> <JCHEM_PKA_STRONGEST_BASIC>
0.10135923229300825

> <JCHEM_POLAR_SURFACE_AREA>
304.57000000000005

> <JCHEM_REFRACTIVITY>
122.56049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S,11R,12R,14R)-11,14-dihydroxy-12-({[hydroxy(phosphonooxy)phosphoryl phosphono]oxy}methyl)-5-imino-13-oxa-2,4,6,9-tetraazatetracyclo[9.2.1.0^{2,10}.0^{3,8}]tetradeca-3(8),6-dien-7-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       7.924   4.305   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.430   4.681   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.375   4.042   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.307   5.161   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.904   5.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.142   3.777   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.515   6.537   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.865   3.950   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.601   6.405   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.359   3.575   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.588   7.586   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.587   3.091   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.916   6.669   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -1.130   4.959   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       3.443   5.431   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       6.788   5.583   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.672   2.331   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       5.780   2.094   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.452  13.547   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      11.355  12.488   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       8.393  11.644   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.055   7.314   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0       7.093   6.471   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.330   8.408   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.118  10.551   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.996   5.411   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.009   6.162   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.296  10.585   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.152   8.373   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0       9.874  12.066   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0       8.574   6.892   0.000  0.00  0.00           P+0
HETATM   32  P   UNK     0       9.224   9.479   0.000  0.00  0.00           P+0
HETATM   33  H   UNK     0       6.852   3.200   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.826   4.740   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.093   8.018   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.130   2.433   0.000  0.00  0.00           H+0
CONECT    1    2   26                                                       
CONECT    2    1   10   27   33                                             
CONECT    3    5    6   12                                                  
CONECT    4    7   10   16   34                                             
CONECT    5    3   13   15                                                  
CONECT    6    3   14   17                                                  
CONECT    7    4   15   27   35                                             
CONECT    8   10   12   15   36                                             
CONECT    9   11   13   14                                                  
CONECT   10    2    4    8   18                                             
CONECT   11    9                                                            
CONECT   12    3    8                                                       
CONECT   13    5    9                                                       
CONECT   14    6    9                                                       
CONECT   15    5    7    8                                                  
CONECT   16    4                                                            
CONECT   17    6                                                            
CONECT   18   10                                                            
CONECT   19   30                                                            
CONECT   20   30                                                            
CONECT   21   30                                                            
CONECT   22   31                                                            
CONECT   23   31                                                            
CONECT   24   32                                                            
CONECT   25   32                                                            
CONECT   26    1   31                                                       
CONECT   27    2    7                                                       
CONECT   28   30   32                                                       
CONECT   29   31   32                                                       
CONECT   30   19   20   21   28                                             
CONECT   31   22   23   26   29                                             
CONECT   32   24   25   28   29                                             
CONECT   33    2                                                            
CONECT   34    4                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

Synonyms

Value	Source
(8S)-3',8-Cyclo-7,8-dihydroguanosine 5'-triphosphate	ChEBI
(8S)-3',8-Cyclo-7,8-dihydroguanosine 5'-triphosphoric acid	Generator
(8S)-3',8-Cyclo-7,8-dihydroguanosine 5'-triphosphoric acid(4-)	Generator

Molecular Formula

C₁₀H₁₂N₅O₁₄P₃

Average Mass

519.15

Monoisotopic Mass

518.9615554

IUPAC Name

(1R,10S,11R,12R,14R)-11,14-dihydroxy-12-({[hydroxy(phosphonooxy)phosphoryl phosphono]oxy}methyl)-5-imino-13-oxa-2,4,6,9-tetraazatetracyclo[9.2.1.0^{2,10}.0^{3,8}]tetradeca-3(8),6-dien-7-olate

Traditional Name

(1R,10S,11R,12R,14R)-11,14-dihydroxy-12-({[hydroxy(phosphonooxy)phosphoryl phosphono]oxy}methyl)-5-imino-13-oxa-2,4,6,9-tetraazatetracyclo[9.2.1.0^{2,10}.0^{3,8}]tetradeca-3(8),6-dien-7-olate

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)[C@@]2([H])O[C@]([H])(COP([O-])(=O)OP(O)(=O)OP([O-])([O-])=O)[C@@]1(O)[C@@]1([H])NC3=C(NC(=N)N=C3[O-])N21

InChI Identifier

InChI=1S/C10H16N5O14P3/c11-9-13-5-3(6(17)14-9)12-8-10(18)2(27-7(4(10)16)15(5)8)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7-8,12,16,18H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-4/t2-,4+,7-,8+,10+/m1/s1

InChI Key

HRBCPXBJAWPPIC-FLISOKMQSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside triphosphates

Alternative Parents

Substituents

Purine ribonucleoside triphosphate
Pentose phosphate
Pentose-5-phosphate
Monosaccharide phosphate
Imidazopyrimidine
Dialkylarylamine
Secondary aliphatic/aromatic amine
1,3-oxazinane
Monosaccharide
Organic phosphoric acid derivative
Oxazinane
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Heteroaromatic compound
Tetrahydrofuran
Pyrrolidine
Tertiary alcohol
Secondary alcohol
1,2-diol
Secondary amine
Organoheterocyclic compound
Azacycle
Oxacycle
Organic nitrogen compound
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-3.7	ChemAxon
pKa (Strongest Acidic)	0.97	ChemAxon
pKa (Strongest Basic)	0.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	304.57 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	122.56 m³·mol⁻¹	ChemAxon
Polarizability	38.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites
Bacteria	Proteobacteria	232	Pig ; Human feces; Cattle ; Human ; Turkey ; Sheep ; Chicken
Archaea/Archaea	Crenarchaeota	4
Bacteria	Firmicutes	71	Human feces; Human ; Catfish ; Cattle
Bacteria	Aquificae	1
Archaea/Archaea	Euryarchaeota	20
Bacteria	Chloroflexi	7
Bacteria	Actinobacteria	11	Cattle ; Human
Bacteria	Deinococcus-thermus	2
Bacteria	Cyanobacteria	5
Bacteria	Planctomycetes	1
Archaea	Crenarchaeota	1
Bacteria	Bacteroidetes	1
Bacteria	Chlorobi	1
Bacteria	nah	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58163467

KEGG Compound ID

Not Available

BioCyc ID

CPD-19179

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119058131

PDB ID

Not Available

ChEBI ID

131766

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate (MMDBc0054992)

MOL for #<Metabolite:0x00007fecde1ea3e8>

3D MOL for #<Metabolite:0x00007fecde1ea3e8>

3D SDF for #<Metabolite:0x00007fecde1ea3e8>

3D-SDF for #<Metabolite:0x00007fecde1ea3e8>

PDB for #<Metabolite:0x00007fecde1ea3e8>

3D PDB for #<Metabolite:0x00007fecde1ea3e8>

SMILES for #<Metabolite:0x00007fecde1ea3e8>

INCHI for #<Metabolite:0x00007fecde1ea3e8>

Structure for #<Metabolite:0x00007fecde1ea3e8>

3D Structure for #<Metabolite:0x00007fecde1ea3e8>