MiMeDB: Showing metabocard for Guanosine-3'-diphosphate 5'-phosphate (MMDBc0031894)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:53:50 UTC

Update Date

2022-08-31 18:25:49 UTC

Metabolite ID

MMDBc0031894

Metabolite Identification

Common Name

Guanosine-3'-diphosphate 5'-phosphate

Description

Guanosine-3'-diphosphate 5'-phosphate (also known as Guanosine 3'-diphosphate 5'-monophosphate) has been postulated to have pleiotypic regulatory properties in prokaryotes during the stringent response. (PMID: 6389553 )

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 11061211522D          

 36 38  0  0  0  0            999 V2000
   -1.8505   -3.7149    0.0000 C   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
   -1.1831   -3.2299    0.0000 C   0  0  2  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
    0.0865   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  2  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
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   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
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   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
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -5.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -5.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -5.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -4.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -5.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -5.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -5.0299    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -5.0203    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -3.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -4.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -6.8524    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -6.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -6.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -7.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -4.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
  9 15  1  1  0  0  0
  5 16  1  6  0  0  0
 17  8  1  0  0  0  0
 23  1  1  0  0  0  0
 24  3  1  0  0  0  0
 24  9  1  0  0  0  0
  6 25  1  6  0  0  0
 27 18  1  0  0  0  0
 27 19  2  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  2  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
  5 29  1  1  0  0  0
  6 30  1  1  0  0  0
  9 31  1  6  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  3 36  1  6  0  0  0
M  END


  Mrv0541 11061211522D          

 36 38  0  0  0  0            999 V2000
   -1.8505   -3.7149    0.0000 C   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
   -1.1831   -3.2299    0.0000 C   0  0  2  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
    0.0865   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  2  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
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   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
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   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
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -5.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -5.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -5.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -4.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -5.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -5.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -5.0299    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -5.0203    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -3.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -4.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -6.8524    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -6.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -6.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -7.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -4.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
  9 15  1  1  0  0  0
  5 16  1  6  0  0  0
 17  8  1  0  0  0  0
 23  1  1  0  0  0  0
 24  3  1  0  0  0  0
 24  9  1  0  0  0  0
  6 25  1  6  0  0  0
 27 18  1  0  0  0  0
 27 19  2  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  2  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
  5 29  1  1  0  0  0
  6 30  1  1  0  0  0
  9 31  1  6  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  3 36  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031894

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3O)[C@]([H])(O)[C@]1([H])OP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(3(27-9)1-26-30(18,19)20)28-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
NLQLQMLFCFBXQO-UUOKFMHZSA-N

> <FORMULA>
C10H16N5O14P3

> <MOLECULAR_WEIGHT>
523.1804

> <EXACT_MASS>
522.990659781

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89367593727451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3S,4R,5R)-4-hydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-3.4454410916296787

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8369030697954098

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.109365493839416

> <JCHEM_PKA_STRONGEST_BASIC>
4.918624309485191

> <JCHEM_POLAR_SURFACE_AREA>
295.79999999999995

> <JCHEM_REFRACTIVITY>
107.82089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{hydroxy[(2R,3S,4R,5R)-4-hydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxyphosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-NOV-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-NOV-12         0                                  
HETATM    1  C   UNK     0      -3.454  -6.934   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.208  -6.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.161  -5.259   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744  -6.505   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.198  -2.843   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       1.701  -5.259   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.058  -9.569   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.836  -9.705   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.009 -10.974   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.444  -8.125   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.634 -10.617   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.293  -8.466   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.208  -4.489   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.268  -7.970   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.785 -10.276   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      -0.693  -9.389   0.000  0.00  0.00           P+0
HETATM   28  P   UNK     0      -4.539  -9.371   0.000  0.00  0.00           P+0
HETATM   29  H   UNK     0       0.861  -6.631   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.395  -7.901   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.777  -3.772   0.000  0.00  0.00           H+0
HETATM   32  P   UNK     0      -0.940 -12.791   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0       0.325 -12.186   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.150 -13.066   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.500 -14.496   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      -2.208  -7.569   0.000  0.00  0.00           H+0
CONECT    1    3   23                                                       
CONECT    2   12   15                                                       
CONECT    3    1    6   24   36                                             
CONECT    4    7    8   12                                                  
CONECT    5    6    9   16   29                                             
CONECT    6    3    5   25   30                                             
CONECT    7    4   13   15                                                  
CONECT    8    4   14   17                                                  
CONECT    9    5   15   24   31                                             
CONECT   10   11   13   14                                                  
CONECT   11   10                                                            
CONECT   12    2    4                                                       
CONECT   13    7   10                                                       
CONECT   14    8   10                                                       
CONECT   15    2    7    9                                                  
CONECT   16    5                                                            
CONECT   17    8                                                            
CONECT   18   27                                                            
CONECT   19   27                                                            
CONECT   20   27   32                                                       
CONECT   21   28                                                            
CONECT   22   28                                                            
CONECT   23    1   28                                                       
CONECT   24    3    9                                                       
CONECT   25    6   27                                                       
CONECT   26   28                                                            
CONECT   27   18   19   20   25                                             
CONECT   28   21   22   23   26                                             
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    9                                                            
CONECT   32   20   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36    3                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

Synonyms

Value	Source
Guanosine-3'-diphosphoric acid 5'-phosphoric acid	Generator
5'-Phosphoguanosine-3'-diphosphoric acid	Generator

Molecular Formula

C₁₀H₁₆N₅O₁₄P₃

Average Mass

523.1804

Monoisotopic Mass

522.990659781

IUPAC Name

{[hydroxy({[(2R,3S,4R,5R)-4-hydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy})phosphoryl]oxy}phosphonic acid

Traditional Name

{hydroxy[(2R,3S,4R,5R)-4-hydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxyphosphoryl}oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3O)[C@]([H])(O)[C@]1([H])OP(O)(=O)OP(O)(O)=O

InChI Identifier

InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(3(27-9)1-26-30(18,19)20)28-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

InChI Key

NLQLQMLFCFBXQO-UUOKFMHZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside 3',5'-bisphosphates

Alternative Parents

Substituents

Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside monophosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-oxopurine
Hypoxanthine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Pyrimidone
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Tetrahydrofuran
Vinylogous amide
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

5'-phosphonucleoside 3'-diphosphate (CHEBI:53011 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.25 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-3.4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.11	ChemAxon
pKa (Strongest Basic)	4.92	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	295.8 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.82 m³·mol⁻¹	ChemAxon
Polarizability	39.89 Å³	ChemAxon
Number of Rings	3	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	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_55) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0901220000-6835c476db059c93ba67	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900100000-a20be69286977a4f4df9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-1900000000-5724ec61ce8b27a2ea36	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fmi-7900080000-cf3c4585bd640fb62d9b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-9800000000-8da3a882161fff9311ac	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-f3c073532fe50cd5f3e6	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Other Exposures

Source Type	Activity	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25245407

PDB ID

Not Available

ChEBI ID

53011

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for Guanosine-3'-diphosphate 5'-phosphate (MMDBc0031894)

MOL for #<Metabolite:0x00007fca487ef468>

3D MOL for #<Metabolite:0x00007fca487ef468>

3D SDF for #<Metabolite:0x00007fca487ef468>

3D-SDF for #<Metabolite:0x00007fca487ef468>

PDB for #<Metabolite:0x00007fca487ef468>

3D PDB for #<Metabolite:0x00007fca487ef468>

SMILES for #<Metabolite:0x00007fca487ef468>

INCHI for #<Metabolite:0x00007fca487ef468>

Structure for #<Metabolite:0x00007fca487ef468>

3D Structure for #<Metabolite:0x00007fca487ef468>