Showing metabocard for Guanosine 3'-diphosphate 5'-triphosphate (MMDBc0030066)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:52:38 UTC
Update Date2024-04-30 19:44:30 UTC
Metabolite IDMMDBc0030066
Metabolite Identification
Common NameGuanosine 3'-diphosphate 5'-triphosphate
DescriptionGuanosine 3'-diphosphate 5'-triphosphate is a member of the chemical class 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. The hallmark of the stringent response is the accumulation of guanosine tetra- (ppGpp) and pentaphosphates (pppGpp), which probably bind RNA polymerase to regulate gene expression at certain promoters. (PMID 11282471 ) Guanosine 5'-triphosphate 3'-diphosphate (pppGpp) and guanosine 5'-diphosphate 3'-diphosphate (ppGpp) are specifically degraded by a manganese-dependent pyrophosphorylase present in spoT+ but not in spoT- strains of Escherichia coli, indicating that the enzyme is the spoT gene product. (PMID 365225 ) The kinetics of the GTP level during starvation suggests that GTP is a precursor of pppGpp. (PMID 793688 )
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92253c6a40>


  Mrv0541 08131209302D          

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M  END
Download

3D MOL for #<Metabolite:0x00007f92253c6a40>

HMDB0060480
     RDKit          3D
Guanosine 3'-diphosphate 5'-triphosphate
 58 60  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for #<Metabolite:0x00007f92253c6a40>


  Mrv0541 08131209302D          

 44 46  0  0  0  0            999 V2000
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 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
 30  1  1  0  0  0  0
 31  3  1  0  0  0  0
 31  9  1  0  0  0  0
  6 32  1  6  0  0  0
 36 18  1  0  0  0  0
 36 19  1  0  0  0  0
 36 20  2  0  0  0  0
 36 33  1  0  0  0  0
 37 21  1  0  0  0  0
 37 22  1  0  0  0  0
 37 23  2  0  0  0  0
 37 34  1  0  0  0  0
 38 24  1  0  0  0  0
 38 25  2  0  0  0  0
 38 30  1  0  0  0  0
 38 35  1  0  0  0  0
 39 26  1  0  0  0  0
 39 27  2  0  0  0  0
 39 32  1  0  0  0  0
 39 33  1  0  0  0  0
 40 28  1  0  0  0  0
 40 29  2  0  0  0  0
 40 34  1  0  0  0  0
 40 35  1  0  0  0  0
  3 41  1  6  0  0  0
  5 42  1  1  0  0  0
  6 43  1  1  0  0  0
  9 44  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030066

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)OP(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/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
KCPMACXZAITQAX-UUOKFMHZSA-N

> <FORMULA>
C10H18N5O20P5

> <MOLECULAR_WEIGHT>
683.1402

> <EXACT_MASS>
682.923320601

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
49.14601871156242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-3.522397434666666

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.720987897556638

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8389009730210342

> <JCHEM_POLAR_SURFACE_AREA>
388.8600000000001

> <JCHEM_REFRACTIVITY>
129.56669999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f92253c6a40>

HMDB0060480
     RDKit          3D
Guanosine 3'-diphosphate 5'-triphosphate
 58 60  0  0  0  0  0  0  0  0999 V2000
   -3.4915   -4.7662   -2.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633   -4.2293   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -4.8817   -0.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913   -4.3880    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300   -5.0746    1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288   -3.1377    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -2.3941    2.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -1.2815    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -1.3108    0.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -0.2826   -0.0564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9668   -0.7409   -0.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482    0.3323   -0.9054 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3151    0.0247   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -0.3866    0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.7364    0.9779 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0147    0.1879    0.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -0.5649    2.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -2.3203    0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241   -2.3428    0.2382 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5717   -3.6260   -0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092   -2.3422    1.6644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051   -1.0072   -0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475   -0.4197   -0.4320 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.6451   -0.6901    0.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    1.2587   -0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2551   -1.0609   -1.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    1.4564   -0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4173    2.3604   -0.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    3.9566   -0.4533 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3832    3.9281    0.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    4.7449   -1.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    4.7961    0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445    5.3175   -0.5253 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0531    5.1200   -1.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605    4.4420   -0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    6.9434   -0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106    0.6660    0.9598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4586    1.4885    1.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975   -2.4653   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -3.0270   -1.2337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -4.3015   -3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567   -4.8157    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -0.4791    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    0.3203   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381    0.6974   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -0.7415   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450    0.9175   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131   -0.2099    3.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965   -1.8350    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337    1.6431   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385   -1.5044   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380    1.9251    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    4.0693   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683    3.8604    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    7.4950   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765    0.1397    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368    1.7516    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -2.4790   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  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
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 12 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 27 37  1  0
 37 38  1  0
  9 39  1  0
 39 40  1  0
 40  2  1  0
 39  6  2  0
 37 10  1  0
  1 41  1  0
  5 42  1  0
  8 43  1  0
 10 44  1  6
 12 45  1  6
 13 46  1  0
 13 47  1  0
 17 48  1  0
 21 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  1
 31 53  1  0
 35 54  1  0
 36 55  1  0
 37 56  1  1
 38 57  1  0
 40 58  1  0
M  END
Download

PDB for #<Metabolite:0x00007f92253c6a40>

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   37  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   38  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   39  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   40  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   41  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3   30                                                       
CONECT    2   12   15                                                       
CONECT    3    1    6   31   41                                             
CONECT    4    7    8   12                                                  
CONECT    5    6    9   16   42                                             
CONECT    6    3    5   32   43                                             
CONECT    7    4   13   15                                                  
CONECT    8    4   14   17                                                  
CONECT    9    5   15   31   44                                             
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   36                                                            
CONECT   19   36                                                            
CONECT   20   36                                                            
CONECT   21   37                                                            
CONECT   22   37                                                            
CONECT   23   37                                                            
CONECT   24   38                                                            
CONECT   25   38                                                            
CONECT   26   39                                                            
CONECT   27   39                                                            
CONECT   28   40                                                            
CONECT   29   40                                                            
CONECT   30    1   38                                                       
CONECT   31    3    9                                                       
CONECT   32    6   39                                                       
CONECT   33   36   39                                                       
CONECT   34   37   40                                                       
CONECT   35   38   40                                                       
CONECT   36   18   19   20   33                                             
CONECT   37   21   22   23   34                                             
CONECT   38   24   25   30   35                                             
CONECT   39   26   27   32   33                                             
CONECT   40   28   29   34   35                                             
CONECT   41    3                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    9                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END
Download

3D PDB for #<Metabolite:0x00007f92253c6a40>

COMPND    HMDB0060480
HETATM    1  N1  UNL     1      -3.492  -4.766  -2.670  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.663  -4.229  -1.494  1.00  0.00           C  
HETATM    3  N2  UNL     1      -4.374  -4.882  -0.565  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.591  -4.388   0.668  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.330  -5.075   1.622  1.00  0.00           O  
HETATM    6  C3  UNL     1      -4.029  -3.138   0.938  1.00  0.00           C  
HETATM    7  N3  UNL     1      -4.063  -2.394   2.044  1.00  0.00           N  
HETATM    8  C4  UNL     1      -3.368  -1.282   1.786  1.00  0.00           C  
HETATM    9  N4  UNL     1      -2.895  -1.311   0.532  1.00  0.00           N  
HETATM   10  C5  UNL     1      -2.116  -0.283  -0.056  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.967  -0.741  -0.691  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.148   0.332  -0.905  1.00  0.00           C  
HETATM   13  C7  UNL     1       1.315   0.025  -0.660  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.528  -0.387   0.660  1.00  0.00           O  
HETATM   15  P1  UNL     1       3.125  -0.736   0.978  1.00  0.00           P  
HETATM   16  O4  UNL     1       4.015   0.188   0.177  1.00  0.00           O  
HETATM   17  O5  UNL     1       3.497  -0.565   2.621  1.00  0.00           O  
HETATM   18  O6  UNL     1       3.546  -2.320   0.538  1.00  0.00           O  
HETATM   19  P2  UNL     1       5.224  -2.343   0.238  1.00  0.00           P  
HETATM   20  O7  UNL     1       5.572  -3.626  -0.510  1.00  0.00           O  
HETATM   21  O8  UNL     1       6.109  -2.342   1.664  1.00  0.00           O  
HETATM   22  O9  UNL     1       5.605  -1.007  -0.689  1.00  0.00           O  
HETATM   23  P3  UNL     1       7.148  -0.420  -0.432  1.00  0.00           P  
HETATM   24  O10 UNL     1       7.645  -0.690   0.977  1.00  0.00           O  
HETATM   25  O11 UNL     1       7.137   1.259  -0.634  1.00  0.00           O  
HETATM   26  O12 UNL     1       8.255  -1.061  -1.515  1.00  0.00           O  
HETATM   27  C8  UNL     1      -0.608   1.456  -0.001  1.00  0.00           C  
HETATM   28  O13 UNL     1      -1.417   2.360  -0.647  1.00  0.00           O  
HETATM   29  P4  UNL     1      -0.914   3.957  -0.453  1.00  0.00           P  
HETATM   30  O14 UNL     1       0.383   3.928   0.326  1.00  0.00           O  
HETATM   31  O15 UNL     1      -0.730   4.745  -1.937  1.00  0.00           O  
HETATM   32  O16 UNL     1      -2.063   4.796   0.445  1.00  0.00           O  
HETATM   33  P5  UNL     1      -3.345   5.317  -0.525  1.00  0.00           P  
HETATM   34  O17 UNL     1      -3.053   5.120  -1.991  1.00  0.00           O  
HETATM   35  O18 UNL     1      -4.760   4.442  -0.174  1.00  0.00           O  
HETATM   36  O19 UNL     1      -3.599   6.943  -0.237  1.00  0.00           O  
HETATM   37  C9  UNL     1      -1.511   0.666   0.960  1.00  0.00           C  
HETATM   38  O20 UNL     1      -2.459   1.489   1.544  1.00  0.00           O  
HETATM   39  C10 UNL     1      -3.298  -2.465  -0.017  1.00  0.00           C  
HETATM   40  N5  UNL     1      -3.123  -3.027  -1.234  1.00  0.00           N  
HETATM   41  H1  UNL     1      -2.955  -4.302  -3.409  1.00  0.00           H  
HETATM   42  H2  UNL     1      -5.157  -4.816   2.590  1.00  0.00           H  
HETATM   43  H3  UNL     1      -3.232  -0.479   2.535  1.00  0.00           H  
HETATM   44  H4  UNL     1      -2.686   0.320  -0.796  1.00  0.00           H  
HETATM   45  H5  UNL     1      -0.238   0.697  -1.944  1.00  0.00           H  
HETATM   46  H6  UNL     1       1.650  -0.741  -1.376  1.00  0.00           H  
HETATM   47  H7  UNL     1       1.945   0.917  -0.811  1.00  0.00           H  
HETATM   48  H8  UNL     1       2.713  -0.210   3.119  1.00  0.00           H  
HETATM   49  H9  UNL     1       5.697  -1.835   2.386  1.00  0.00           H  
HETATM   50  H10 UNL     1       8.034   1.643  -0.463  1.00  0.00           H  
HETATM   51  H11 UNL     1       7.739  -1.504  -2.237  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.238   1.925   0.539  1.00  0.00           H  
HETATM   53  H13 UNL     1      -0.408   4.069  -2.585  1.00  0.00           H  
HETATM   54  H14 UNL     1      -4.568   3.860   0.628  1.00  0.00           H  
HETATM   55  H15 UNL     1      -3.387   7.495  -1.055  1.00  0.00           H  
HETATM   56  H16 UNL     1      -0.877   0.140   1.681  1.00  0.00           H  
HETATM   57  H17 UNL     1      -2.137   1.752   2.444  1.00  0.00           H  
HETATM   58  H18 UNL     1      -2.560  -2.479  -1.927  1.00  0.00           H  
CONECT    1    2    2   41
CONECT    2    3   40
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   42
CONECT    6    7   39   39
CONECT    7    8    8
CONECT    8    9   43
CONECT    9   10   39
CONECT   10   11   37   44
CONECT   11   12
CONECT   12   13   27   45
CONECT   13   14   46   47
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   48
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   49
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   50
CONECT   26   51
CONECT   27   28   37   52
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   53
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35   54
CONECT   36   55
CONECT   37   38   56
CONECT   38   57
CONECT   39   40
CONECT   40   58
END
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SMILES for #<Metabolite:0x00007f92253c6a40>

[H][C@]1(COP(O)(=O)OP(O)(=O)OP(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
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INCHI for #<Metabolite:0x00007f92253c6a40>

InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
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Synonyms
ValueSource
Guanosine 5'-triphosphate,3'-diphosphateChEBI
Guanosine pentaphosphateChEBI
Guanosine 5'-triphosphoric acid,3'-diphosphoric acidGenerator
Guanosine pentaphosphoric acidGenerator
Guanosine 3'-diphosphoric acid 5'-triphosphoric acidGenerator
3'-Diphosphate 5'-triphosphate, guanosineHMDB
Pentaphosphate, guanosineHMDB
Guanosine 3' diphosphate 5' triphosphateHMDB
5'-Triphosphate, guanosine 3'-diphosphateHMDB
Molecular FormulaC10H18N5O20P5
Average Mass683.1402
Monoisotopic Mass682.923320601
IUPAC Name{[hydroxy({[(2R,3S,4R,5R)-4-hydroxy-2-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)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-[({hydroxy[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphoryl}oxyphosphonic acid
CAS Registry Number38918-96-6
SMILES
[H][C@]1(COP(O)(=O)OP(O)(=O)OP(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/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
InChI KeyKCPMACXZAITQAX-UUOKFMHZSA-N