MiMeDB: Showing metabocard for cyclic hexaadenylate (MMDBc0055832)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:08:09 UTC

Update Date

2025-10-07 16:09:24 UTC

Metabolite ID

MMDBc0055832

Metabolite Identification

Common Name

cyclic hexaadenylate

Description

cyclic hexaadenylate is a cyclic nucleotide belonging to the class of adenine derivatives. There is limited literature available on this metabolite, indicating that further research is needed to fully understand its biological significance and functions.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222082D          

156174  0  0  1  0            999 V2000
    6.8743   -8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -3.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6007   -8.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3034    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1785   -4.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342  -10.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638   -3.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1225  -11.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7816    2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4402   -4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7698    2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4558   -6.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0752    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6279   -7.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5514  -11.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527    2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1547   -3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7494   -4.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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112  5  1  0  0  0  0
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114  6  1  0  0  0  0
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119 23  1  0  0  0  0
119 59  1  0  0  0  0
120 24  1  0  0  0  0
120 60  1  0  0  0  0
121 37  1  0  0  0  0
122 38  1  0  0  0  0
123 39  1  0  0  0  0
124 40  1  0  0  0  0
125 41  1  0  0  0  0
126 42  1  0  0  0  0
127 97  1  0  0  0  0
127 98  2  0  0  0  0
127109  1  0  0  0  0
127122  1  0  0  0  0
128 99  1  0  0  0  0
128100  2  0  0  0  0
128110  1  0  0  0  0
128121  1  0  0  0  0
129101  1  0  0  0  0
129102  2  0  0  0  0
129111  1  0  0  0  0
129124  1  0  0  0  0
130103  1  0  0  0  0
130104  2  0  0  0  0
130112  1  0  0  0  0
130123  1  0  0  0  0
131105  1  0  0  0  0
131106  2  0  0  0  0
131113  1  0  0  0  0
131126  1  0  0  0  0
132107  1  0  0  0  0
132108  2  0  0  0  0
132114  1  0  0  0  0
132125  1  0  0  0  0
 19133  1  1  0  0  0
 20134  1  1  0  0  0
 21135  1  1  0  0  0
 22136  1  1  0  0  0
 23137  1  1  0  0  0
 24138  1  1  0  0  0
 31139  1  6  0  0  0
 32140  1  6  0  0  0
 33141  1  6  0  0  0
 34142  1  6  0  0  0
 35143  1  6  0  0  0
 36144  1  6  0  0  0
 37145  1  6  0  0  0
 38146  1  6  0  0  0
 39147  1  6  0  0  0
 40148  1  6  0  0  0
 41149  1  6  0  0  0
 42150  1  6  0  0  0
 55151  1  1  0  0  0
 56152  1  1  0  0  0
 57153  1  1  0  0  0
 58154  1  1  0  0  0
 59155  1  1  0  0  0
 60156  1  1  0  0  0
M  CHG  6  97  -1  99  -1 101  -1 103  -1 105  -1 107  -1
M  END


  Mrv1652306172222082D          

156174  0  0  1  0            999 V2000
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 67  7  2  0  0  0  0
 67 43  1  0  0  0  0
 68  8  2  0  0  0  0
 68 44  1  0  0  0  0
 69  9  2  0  0  0  0
 69 45  1  0  0  0  0
 70 10  2  0  0  0  0
 70 46  1  0  0  0  0
 71 11  2  0  0  0  0
 71 47  1  0  0  0  0
 72 12  2  0  0  0  0
 72 48  1  0  0  0  0
 73  7  1  0  0  0  0
 73 49  2  0  0  0  0
 74  8  1  0  0  0  0
 74 50  2  0  0  0  0
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 76 10  1  0  0  0  0
 76 52  2  0  0  0  0
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 78 12  1  0  0  0  0
 78 54  2  0  0  0  0
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 79 25  1  0  0  0  0
 80 14  2  0  0  0  0
 80 26  1  0  0  0  0
 81 15  2  0  0  0  0
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 84 30  1  0  0  0  0
 85 13  1  0  0  0  0
 85 49  1  0  0  0  0
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 57 87  1  6  0  0  0
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 31 91  1  1  0  0  0
 32 92  1  1  0  0  0
 33 93  1  1  0  0  0
 34 94  1  1  0  0  0
 35 95  1  1  0  0  0
 36 96  1  1  0  0  0
109  1  1  0  0  0  0
110  3  1  0  0  0  0
111  2  1  0  0  0  0
112  5  1  0  0  0  0
113  4  1  0  0  0  0
114  6  1  0  0  0  0
115 19  1  0  0  0  0
115 55  1  0  0  0  0
116 20  1  0  0  0  0
116 56  1  0  0  0  0
117 21  1  0  0  0  0
117 57  1  0  0  0  0
118 22  1  0  0  0  0
118 58  1  0  0  0  0
119 23  1  0  0  0  0
119 59  1  0  0  0  0
120 24  1  0  0  0  0
120 60  1  0  0  0  0
121 37  1  0  0  0  0
122 38  1  0  0  0  0
123 39  1  0  0  0  0
124 40  1  0  0  0  0
125 41  1  0  0  0  0
126 42  1  0  0  0  0
127 97  1  0  0  0  0
127 98  2  0  0  0  0
127109  1  0  0  0  0
127122  1  0  0  0  0
128 99  1  0  0  0  0
128100  2  0  0  0  0
128110  1  0  0  0  0
128121  1  0  0  0  0
129101  1  0  0  0  0
129102  2  0  0  0  0
129111  1  0  0  0  0
129124  1  0  0  0  0
130103  1  0  0  0  0
130104  2  0  0  0  0
130112  1  0  0  0  0
130123  1  0  0  0  0
131105  1  0  0  0  0
131106  2  0  0  0  0
131113  1  0  0  0  0
131126  1  0  0  0  0
132107  1  0  0  0  0
132108  2  0  0  0  0
132114  1  0  0  0  0
132125  1  0  0  0  0
 19133  1  1  0  0  0
 20134  1  1  0  0  0
 21135  1  1  0  0  0
 22136  1  1  0  0  0
 23137  1  1  0  0  0
 24138  1  1  0  0  0
 31139  1  6  0  0  0
 32140  1  6  0  0  0
 33141  1  6  0  0  0
 34142  1  6  0  0  0
 35143  1  6  0  0  0
 36144  1  6  0  0  0
 37145  1  6  0  0  0
 38146  1  6  0  0  0
 39147  1  6  0  0  0
 40148  1  6  0  0  0
 41149  1  6  0  0  0
 42150  1  6  0  0  0
 55151  1  1  0  0  0
 56152  1  1  0  0  0
 57153  1  1  0  0  0
 58154  1  1  0  0  0
 59155  1  1  0  0  0
 60156  1  1  0  0  0
M  CHG  6  97  -1  99  -1 101  -1 103  -1 105  -1 107  -1
M  END
> <DATABASE_ID>
MMDBc0055832

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12COP([O-])(=O)O[C@]3([H])[C@@]([H])(COP([O-])(=O)O[C@]4([H])[C@@]([H])(COP([O-])(=O)O[C@]5([H])[C@@]([H])(COP([O-])(=O)O[C@]6([H])[C@@]([H])(COP([O-])(=O)O[C@]7([H])[C@@]([H])(COP([O-])(=O)O[C@@]1([H])[C@@]([H])(O)[C@@]([H])(O2)N1C=NC2=C(N)N=CN=C12)O[C@@]([H])(N1C=NC2=C(N)N=CN=C12)[C@]7([H])O)O[C@@]([H])(N1C=NC2=C(N)N=CN=C12)[C@]6([H])O)O[C@@]([H])(N1C=NC2=C(N)N=CN=C12)[C@]5([H])O)O[C@@]([H])(N1C=NC2=C(N)N=CN=C12)[C@]4([H])O)O[C@@]([H])(N1C=NC2=C(N)N=CN=C12)[C@]3([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C60H72N30O36P6/c61-43-25-49(73-7-67-43)85(13-79-25)55-31(91)37-19(115-55)1-109-127(97,98)122-38-20(116-56(32(38)92)86-14-80-26-44(62)68-8-74-50(26)86)2-111-129(101,102)124-40-22(118-58(34(40)94)88-16-82-28-46(64)70-10-76-52(28)88)4-113-131(105,106)126-42-24(120-60(36(42)96)90-18-84-30-48(66)72-12-78-54(30)90)6-114-132(107,108)125-41-23(119-59(35(41)95)89-17-83-29-47(65)71-11-77-53(29)89)5-112-130(103,104)123-39-21(3-110-128(99,100)121-37)117-57(33(39)93)87-15-81-27-45(63)69-9-75-51(27)87/h7-24,31-42,55-60,91-96H,1-6H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H2,61,67,73)(H2,62,68,74)(H2,63,69,75)(H2,64,70,76)(H2,65,71,77)(H2,66,72,78)/p-6/t19-,20-,21-,22-,23-,24-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,55-,56-,57-,58-,59-,60-/m1/s1

> <INCHI_KEY>
HGZSDNLBIZFIHC-WPYUWTNHSA-H

> <FORMULA>
C60H66N30O36P6

> <MOLECULAR_WEIGHT>
1969.208

> <EXACT_MASS>
1968.271462033

> <JCHEM_ACCEPTOR_COUNT>
48

> <JCHEM_ATOM_COUNT>
198

> <JCHEM_AVERAGE_POLARIZABILITY>
171.9267115007987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R)-8,17,26,35,44,53-hexakis(6-amino-9H-purin-9-yl)-9,18,27,36,45,54-hexahydroxy-3,12,21,30,39,48-hexaoxo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadecaoxa-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5-hexaphosphaheptacyclo[49.3.0.0^{6,10}.0^{15,19}.0^{24,28}.0^{33,37}.0^{42,46}]tetrapentacontane-3,12,21,30,39,48-hexakis(olate)

> <JCHEM_LOGP>
-12.112088273616358

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
19

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.4331169879790417

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.053373487178808

> <JCHEM_PKA_STRONGEST_BASIC>
4.230683719532451

> <JCHEM_POLAR_SURFACE_AREA>
946.0199999999998

> <JCHEM_REFRACTIVITY>
415.00679999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R)-8,17,26,35,44,53-hexakis(6-aminopurin-9-yl)-9,18,27,36,45,54-hexahydroxy-3,12,21,30,39,48-hexaoxo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadecaoxa-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5-hexaphosphaheptacyclo[49.3.0.0^{6,10}.0^{15,19}.0^{24,28}.0^{33,37}.0^{42,46}]tetrapentacontane-3,12,21,30,39,48-hexakis(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      12.832 -15.179   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.821  -7.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.655 -15.641   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.633   0.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.466  -8.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.456  -0.360   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.584 -20.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.733  -7.072   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.495 -21.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.792   5.493   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.555  -8.467   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.704   4.795   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.621 -21.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.584 -11.819   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.681 -17.054   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.607   1.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.703  -3.720   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.667   5.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.192 -15.902   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.875  -8.846   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.961 -14.825   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.327  -0.714   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.413  -6.693   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.096   0.363   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.251 -21.874   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.733 -10.152   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.163 -19.492   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.125   3.953   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.555  -5.387   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.036   6.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.656 -17.918   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.861 -11.122   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.439 -14.565   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.849  -0.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.426  -4.416   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.631   2.379   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.656 -16.378   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.195 -10.352   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.105 -13.795   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.182  -1.744   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.093  -5.186   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.631   0.839   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.918 -22.644   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.399  -9.382   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.163 -21.032   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.125   5.493   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.889  -6.157   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.370   7.105   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.251 -20.334   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.066  -9.382   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.829 -18.722   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.459   3.183   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.221  -6.157   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      23.036   4.795   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.192 -18.393   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.717 -10.092   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.119 -16.071   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.169   0.532   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.571  -5.447   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.096   2.855   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      10.918 -24.184   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       0.065 -10.152   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      28.496 -21.802   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0       6.791   6.263   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      35.222  -5.387   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      24.370   8.645   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0       9.584 -21.874   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0       1.399  -7.842   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      25.829 -21.802   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0       9.459   6.263   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      33.889  -7.697   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0      25.704   6.335   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0      10.918 -19.564   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0       4.066  -7.842   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0      24.495 -19.492   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0      10.792   3.953   0.000  0.00  0.00           N+0
HETATM   77  N   UNK     0      31.221  -7.697   0.000  0.00  0.00           N+0
HETATM   78  N   UNK     0      24.370   4.025   0.000  0.00  0.00           N+0
HETATM   79  N   UNK     0      13.716 -22.350   0.000  0.00  0.00           N+0
HETATM   80  N   UNK     0       3.053 -11.658   0.000  0.00  0.00           N+0
HETATM   81  N   UNK     0      28.307 -18.461   0.000  0.00  0.00           N+0
HETATM   82  N   UNK     0       6.981   2.923   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0      32.235  -3.881   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0      21.572   6.811   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0      13.716 -19.858   0.000  0.00  0.00           N+0
HETATM   86  N   UNK     0       5.211 -10.412   0.000  0.00  0.00           N+0
HETATM   87  N   UNK     0      26.149 -17.215   0.000  0.00  0.00           N+0
HETATM   88  N   UNK     0       9.139   1.677   0.000  0.00  0.00           N+0
HETATM   89  N   UNK     0      30.077  -5.127   0.000  0.00  0.00           N+0
HETATM   90  N   UNK     0      21.572   4.320   0.000  0.00  0.00           N+0
HETATM   91  O   UNK     0      16.902 -18.823   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       7.700 -12.654   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      26.846 -13.938   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       8.442  -1.600   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      27.587  -2.885   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      18.385   3.284   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      10.028 -14.521   0.000  0.00  0.00           O-1
HETATM   98  O   UNK     0       9.055 -13.229   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      19.683 -17.741   0.000  0.00  0.00           O-1
HETATM  100  O   UNK     0      18.078 -17.938   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       7.989  -4.549   0.000  0.00  0.00           O-1
HETATM  102  O   UNK     0       8.621  -3.061   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      27.299 -10.989   0.000  0.00  0.00           O-1
HETATM  104  O   UNK     0      26.667 -12.478   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      15.605   2.202   0.000  0.00  0.00           O-1
HETATM  106  O   UNK     0      17.210   2.399   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      25.260  -1.018   0.000  0.00  0.00           O-1
HETATM  108  O   UNK     0      26.233  -2.309   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      11.619 -14.231   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      20.227 -16.218   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       9.035  -5.782   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      26.252  -9.757   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      15.061   0.679   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      23.669  -1.308   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      13.287 -17.148   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       7.343  -8.685   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      23.587 -16.232   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      11.701   0.693   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      27.944  -6.854   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      22.001   1.609   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      17.181 -16.592   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0       9.772 -11.780   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      25.053 -12.581   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      10.234  -2.958   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      25.516  -3.758   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      18.106   1.053   0.000  0.00  0.00           O+0
HETATM  127  P   UNK     0      10.588 -13.086   0.000  0.00  0.00           P+0
HETATM  128  P   UNK     0      18.721 -16.538   0.000  0.00  0.00           P+0
HETATM  129  P   UNK     0       9.511  -4.317   0.000  0.00  0.00           P+0
HETATM  130  P   UNK     0      25.776 -11.221   0.000  0.00  0.00           P+0
HETATM  131  P   UNK     0      16.567   1.000   0.000  0.00  0.00           P+0
HETATM  132  P   UNK     0      24.700  -2.452   0.000  0.00  0.00           P+0
HETATM  133  H   UNK     0      14.794 -14.484   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0      10.403  -8.658   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0      22.034 -13.595   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0      13.254  -1.943   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0      24.884  -6.880   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0      20.494  -1.054   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0      17.029 -17.218   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0       9.153 -11.961   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0      25.519 -13.027   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0       9.768  -2.512   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0      26.135  -3.577   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0      18.259   1.680   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0      16.003 -14.877   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0      10.668  -9.902   0.000  0.00  0.00           H+0
HETATM  147  H   UNK     0      22.979 -12.744   0.000  0.00  0.00           H+0
HETATM  148  H   UNK     0      12.309  -2.794   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0      24.620  -5.636   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0      19.285  -0.661   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0      15.281 -19.482   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0       6.318 -11.579   0.000  0.00  0.00           H+0
HETATM  153  H   UNK     0      26.606 -15.672   0.000  0.00  0.00           H+0
HETATM  154  H   UNK     0       8.681   0.134   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0      28.969  -3.959   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0      20.007   3.944   0.000  0.00  0.00           H+0
CONECT    1   19  109                                                       
CONECT    2   20  111                                                       
CONECT    3   21  110                                                       
CONECT    4   22  113                                                       
CONECT    5   23  112                                                       
CONECT    6   24  114                                                       
CONECT    7   67   73                                                       
CONECT    8   68   74                                                       
CONECT    9   69   75                                                       
CONECT   10   70   76                                                       
CONECT   11   71   77                                                       
CONECT   12   72   78                                                       
CONECT   13   79   85                                                       
CONECT   14   80   86                                                       
CONECT   15   81   87                                                       
CONECT   16   82   88                                                       
CONECT   17   83   89                                                       
CONECT   18   84   90                                                       
CONECT   19    1   37  115  133                                             
CONECT   20    2   38  116  134                                             
CONECT   21    3   39  117  135                                             
CONECT   22    4   40  118  136                                             
CONECT   23    5   41  119  137                                             
CONECT   24    6   42  120  138                                             
CONECT   25   43   49   79                                                  
CONECT   26   44   50   80                                                  
CONECT   27   45   51   81                                                  
CONECT   28   46   52   82                                                  
CONECT   29   47   53   83                                                  
CONECT   30   48   54   84                                                  
CONECT   31   37   55   91  139                                             
CONECT   32   38   56   92  140                                             
CONECT   33   39   57   93  141                                             
CONECT   34   40   58   94  142                                             
CONECT   35   41   59   95  143                                             
CONECT   36   42   60   96  144                                             
CONECT   37   19   31  121  145                                             
CONECT   38   20   32  122  146                                             
CONECT   39   21   33  123  147                                             
CONECT   40   22   34  124  148                                             
CONECT   41   23   35  125  149                                             
CONECT   42   24   36  126  150                                             
CONECT   43   25   61   67                                                  
CONECT   44   26   62   68                                                  
CONECT   45   27   63   69                                                  
CONECT   46   28   64   70                                                  
CONECT   47   29   65   71                                                  
CONECT   48   30   66   72                                                  
CONECT   49   25   73   85                                                  
CONECT   50   26   74   86                                                  
CONECT   51   27   75   87                                                  
CONECT   52   28   76   88                                                  
CONECT   53   29   77   89                                                  
CONECT   54   30   78   90                                                  
CONECT   55   31   85  115  151                                             
CONECT   56   32   86  116  152                                             
CONECT   57   33   87  117  153                                             
CONECT   58   34   88  118  154                                             
CONECT   59   35   89  119  155                                             
CONECT   60   36   90  120  156                                             
CONECT   61   43                                                            
CONECT   62   44                                                            
CONECT   63   45                                                            
CONECT   64   46                                                            
CONECT   65   47                                                            
CONECT   66   48                                                            
CONECT   67    7   43                                                       
CONECT   68    8   44                                                       
CONECT   69    9   45                                                       
CONECT   70   10   46                                                       
CONECT   71   11   47                                                       
CONECT   72   12   48                                                       
CONECT   73    7   49                                                       
CONECT   74    8   50                                                       
CONECT   75    9   51                                                       
CONECT   76   10   52                                                       
CONECT   77   11   53                                                       
CONECT   78   12   54                                                       
CONECT   79   13   25                                                       
CONECT   80   14   26                                                       
CONECT   81   15   27                                                       
CONECT   82   16   28                                                       
CONECT   83   17   29                                                       
CONECT   84   18   30                                                       
CONECT   85   13   49   55                                                  
CONECT   86   14   50   56                                                  
CONECT   87   15   51   57                                                  
CONECT   88   16   52   58                                                  
CONECT   89   17   53   59                                                  
CONECT   90   18   54   60                                                  
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97  127                                                            
CONECT   98  127                                                            
CONECT   99  128                                                            
CONECT  100  128                                                            
CONECT  101  129                                                            
CONECT  102  129                                                            
CONECT  103  130                                                            
CONECT  104  130                                                            
CONECT  105  131                                                            
CONECT  106  131                                                            
CONECT  107  132                                                            
CONECT  108  132                                                            
CONECT  109    1  127                                                       
CONECT  110    3  128                                                       
CONECT  111    2  129                                                       
CONECT  112    5  130                                                       
CONECT  113    4  131                                                       
CONECT  114    6  132                                                       
CONECT  115   19   55                                                       
CONECT  116   20   56                                                       
CONECT  117   21   57                                                       
CONECT  118   22   58                                                       
CONECT  119   23   59                                                       
CONECT  120   24   60                                                       
CONECT  121   37  128                                                       
CONECT  122   38  127                                                       
CONECT  123   39  130                                                       
CONECT  124   40  129                                                       
CONECT  125   41  132                                                       
CONECT  126   42  131                                                       
CONECT  127   97   98  109  122                                             
CONECT  128   99  100  110  121                                             
CONECT  129  101  102  111  124                                             
CONECT  130  103  104  112  123                                             
CONECT  131  105  106  113  126                                             
CONECT  132  107  108  114  125                                             
CONECT  133   19                                                            
CONECT  134   20                                                            
CONECT  135   21                                                            
CONECT  136   22                                                            
CONECT  137   23                                                            
CONECT  138   24                                                            
CONECT  139   31                                                            
CONECT  140   32                                                            
CONECT  141   33                                                            
CONECT  142   34                                                            
CONECT  143   35                                                            
CONECT  144   36                                                            
CONECT  145   37                                                            
CONECT  146   38                                                            
CONECT  147   39                                                            
CONECT  148   40                                                            
CONECT  149   41                                                            
CONECT  150   42                                                            
CONECT  151   55                                                            
CONECT  152   56                                                            
CONECT  153   57                                                            
CONECT  154   58                                                            
CONECT  155   59                                                            
CONECT  156   60                                                            
MASTER        0    0    0    0    0    0    0    0  156    0  348    0
END

Synonyms

Value	Source
Cyclic hexaadenylic acid	Generator

Molecular Formula

C₆₀H₆₆N₃₀O₃₆P₆

Average Mass

1969.208

Monoisotopic Mass

1968.271462033

IUPAC Name

(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R)-8,17,26,35,44,53-hexakis(6-amino-9H-purin-9-yl)-9,18,27,36,45,54-hexahydroxy-3,12,21,30,39,48-hexaoxo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadecaoxa-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5-hexaphosphaheptacyclo[49.3.0.0^{6,10}.0^{15,19}.0^{24,28}.0^{33,37}.0^{42,46}]tetrapentacontane-3,12,21,30,39,48-hexakis(olate)

Traditional Name

(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R)-8,17,26,35,44,53-hexakis(6-aminopurin-9-yl)-9,18,27,36,45,54-hexahydroxy-3,12,21,30,39,48-hexaoxo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadecaoxa-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5-hexaphosphaheptacyclo[49.3.0.0^{6,10}.0^{15,19}.0^{24,28}.0^{33,37}.0^{42,46}]tetrapentacontane-3,12,21,30,39,48-hexakis(olate)

CAS Registry Number

Not Available

SMILES

[H][C@@]12COP([O-])(=O)O[C@]3([H])[C@@]([H])(COP([O-])(=O)O[C@]4([H])[C@@]([H])(COP([O-])(=O)O[C@]5([H])[C@@]([H])(COP([O-])(=O)O[C@]6([H])[C@@]([H])(COP([O-])(=O)O[C@]7([H])[C@@]([H])(COP([O-])(=O)O[C@@]1([H])[C@@]([H])(O)[C@@]([H])(O2)N1C=NC2=C(N)N=CN=C12)O[C@@]([H])(N1C=NC2=C(N)N=CN=C12)[C@]7([H])O)O[C@@]([H])(N1C=NC2=C(N)N=CN=C12)[C@]6([H])O)O[C@@]([H])(N1C=NC2=C(N)N=CN=C12)[C@]5([H])O)O[C@@]([H])(N1C=NC2=C(N)N=CN=C12)[C@]4([H])O)O[C@@]([H])(N1C=NC2=C(N)N=CN=C12)[C@]3([H])O

InChI Identifier

InChI=1S/C60H72N30O36P6/c61-43-25-49(73-7-67-43)85(13-79-25)55-31(91)37-19(115-55)1-109-127(97,98)122-38-20(116-56(32(38)92)86-14-80-26-44(62)68-8-74-50(26)86)2-111-129(101,102)124-40-22(118-58(34(40)94)88-16-82-28-46(64)70-10-76-52(28)88)4-113-131(105,106)126-42-24(120-60(36(42)96)90-18-84-30-48(66)72-12-78-54(30)90)6-114-132(107,108)125-41-23(119-59(35(41)95)89-17-83-29-47(65)71-11-77-53(29)89)5-112-130(103,104)123-39-21(3-110-128(99,100)121-37)117-57(33(39)93)87-15-81-27-45(63)69-9-75-51(27)87/h7-24,31-42,55-60,91-96H,1-6H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H2,61,67,73)(H2,62,68,74)(H2,63,69,75)(H2,64,70,76)(H2,65,71,77)(H2,66,72,78)/p-6/t19-,20-,21-,22-,23-,24-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,55-,56-,57-,58-,59-,60-/m1/s1

InChI Key

HGZSDNLBIZFIHC-WPYUWTNHSA-H

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
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
6-aminopurine
Purine
Imidazopyrimidine
Aminopyrimidine
Imidolactam
Pyrimidine
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
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	-12	ChemAxon
pKa (Strongest Acidic)	1.05	ChemAxon
pKa (Strongest Basic)	4.23	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	48	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	946.02 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	415.01 m³·mol⁻¹	ChemAxon
Polarizability	171.93 Å³	ChemAxon
Number of Rings	19	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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	Firmicutes	1	Human
Bacteria/Eubacteria	Firmicutes	1	Human

Exposure Sources

Other Exposures

Source Type	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

135563791

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 cyclic hexaadenylate (MMDBc0055832)

MOL for #<Metabolite:0x00007fadb865e2e0>

3D MOL for #<Metabolite:0x00007fadb865e2e0>

3D SDF for #<Metabolite:0x00007fadb865e2e0>

3D-SDF for #<Metabolite:0x00007fadb865e2e0>

PDB for #<Metabolite:0x00007fadb865e2e0>

3D PDB for #<Metabolite:0x00007fadb865e2e0>

SMILES for #<Metabolite:0x00007fadb865e2e0>

INCHI for #<Metabolite:0x00007fadb865e2e0>

Structure for #<Metabolite:0x00007fadb865e2e0>

3D Structure for #<Metabolite:0x00007fadb865e2e0>