MiMeDB: Showing metabocard for a-Kdo-(2->4)-a-Kdo-(2->6)-lipid IVA (MMDBc0032103)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:02:28 UTC

Update Date

2022-08-31 18:30:32 UTC

Metabolite ID

MMDBc0032103

Metabolite Identification

Common Name

a-Kdo-(2->4)-a-Kdo-(2->6)-lipid IVA

Description

alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA is an intermediate in (Kdo)2-lipid A biosynthesis I pathway in E.coli. It is a substrate for the enzyme lauroyl acyltransferase which catalyzes the reaction a dodecanoyl-[acp] + alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA -> alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-(lauroyl)-lipid IVA + a holo-[acyl-carrier protein]. It is also a intermediate in superpathway of (Kdo)2-lipid A biosynthesis (BioCyc compound: KDO2-LIPID-IVA) .

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 01211514492D          

125128  0  0  0  0            999 V2000
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108123  2  0  0  0  0
 14124  2  0  0  0  0
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M  CHG  6  24  -1  26  -1  60  -1  63  -1  68  -1  69  -1
M  END


  Mrv0541 01211514492D          

125128  0  0  0  0            999 V2000
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 12125  1  0  0  0  0
M  CHG  6  24  -1  26  -1  60  -1  63  -1  68  -1  69  -1
M  END
> <DATABASE_ID>
MMDBc0032103

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCC(O)CC(=O)NC1C(OP([O-])([O-])=O)OC(COC2OC(COC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C([O-])=O)C(O)C(O3)C(O)CO)C([O-])=O)C(OP([O-])([O-])=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-6

> <INCHI_KEY>
XAOLJGCZESYRFT-UHFFFAOYSA-H

> <FORMULA>
C84H148N2O37P2

> <MOLECULAR_WEIGHT>
1840.036

> <EXACT_MASS>
1838.926909189

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
273

> <JCHEM_AVERAGE_POLARIZABILITY>
198.74485646495683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[(6-{[3-hydroxy-5-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonatooxy)oxan-2-yl]methoxy}-5-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]-3-(phosphonatooxy)oxan-2-yl)methoxy]oxane-2-carboxylate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
9.827866265000006

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.287616782559411

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6013986327127805

> <JCHEM_POLAR_SURFACE_AREA>
643.2700000000002

> <JCHEM_REFRACTIVITY>
461.2040999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
72

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[(6-{[3-hydroxy-5-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonatooxy)oxan-2-yl]methoxy}-5-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]-3-(phosphonatooxy)oxan-2-yl)methoxy]oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-15         0                                  
HETATM    1  C   UNK     0      -2.734  21.249   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.067  20.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.067  18.939   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.401  18.169   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.401  16.629   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.735  15.859   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.735  14.319   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.068  13.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.068  12.009   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.402  11.239   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.402   9.699   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.736   8.929   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.736   7.389   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.069   6.619   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0     -12.069   5.079   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0     -13.403   4.309   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.403   2.769   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.737   1.999   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.070   2.769   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -16.070   4.309   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -14.737   5.079   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -14.737   6.619   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0     -14.054   7.332   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0     -12.633   6.055   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0     -14.192   8.940   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -12.069   8.159   0.000  0.00  0.00           O-1
HETATM   27  C   UNK     0     -17.404   1.999   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -18.738   2.769   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -18.738   4.309   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -17.404   5.079   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -17.404   6.619   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.070   7.389   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -16.070   8.929   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -14.737   9.699   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -15.727  10.879   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.200  12.326   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.683  12.593   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.693  11.414   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -13.220   9.967   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -11.177  11.681   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.187  10.501   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.670  10.769   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.650  13.128   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.157  14.041   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -16.190  13.506   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -17.706  13.238   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.180  11.791   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.170  10.611   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -19.903  10.860   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -20.213  12.326   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -19.223  13.506   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -21.729  12.593   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -22.719  11.414   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -24.236  11.681   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -22.256  14.041   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -20.676   9.699   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -17.643   9.164   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -17.706  14.778   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -19.040  15.548   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -16.373  15.548   0.000  0.00  0.00           O-1
HETATM   61  C   UNK     0     -14.210   8.252   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -15.200   7.072   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -12.693   7.985   0.000  0.00  0.00           O-1
HETATM   64  C   UNK     0     -18.738   7.389   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -18.738   8.929   0.000  0.00  0.00           O+0
HETATM   66  P   UNK     0     -20.071   9.699   0.000  0.00  0.00           P+0
HETATM   67  O   UNK     0     -20.841   8.365   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -19.301  11.033   0.000  0.00  0.00           O-1
HETATM   69  O   UNK     0     -21.405  10.469   0.000  0.00  0.00           O-1
HETATM   70  C   UNK     0     -20.071   6.619   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -21.405   7.389   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -22.739   6.619   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -22.739   5.079   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -24.072   7.389   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -25.406   6.619   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -25.406   5.079   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0     -26.740   7.389   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -28.073   6.619   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -29.407   7.389   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -30.741   6.619   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -32.074   7.389   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -33.408   6.619   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -34.742   7.389   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -36.076   6.619   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -37.409   7.389   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -38.743   6.619   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -40.077   7.389   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -20.071   5.079   0.000  0.00  0.00           C+0
HETATM   89  N   UNK     0     -21.405   4.309   0.000  0.00  0.00           N+0
HETATM   90  C   UNK     0     -21.405   2.769   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0     -22.739   1.999   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0     -20.071   1.999   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -20.071   0.459   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0     -21.405  -0.311   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0     -18.738  -0.311   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -18.738  -1.851   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -17.404  -2.621   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -17.404  -4.161   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0     -16.070  -4.931   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0     -16.070  -6.471   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0     -14.737  -7.241   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0     -14.737  -8.781   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     -13.403  -9.551   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0     -13.403 -11.091   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -12.069 -11.861   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0     -14.737   0.459   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0     -12.069   1.999   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0     -10.736   2.769   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      -9.402   1.999   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      -8.068   2.769   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      -6.735   1.999   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      -5.401   2.769   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      -4.067   1.999   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      -2.734   2.769   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      -1.400   1.999   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      -0.066   2.769   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0       1.267   1.999   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0       2.601   2.769   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0       3.935   1.999   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0       5.269   2.769   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0       6.602   1.999   0.000  0.00  0.00           C+0
HETATM  122  O   UNK     0      -8.068   4.309   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0     -10.736   4.309   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0     -13.403   7.389   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0     -12.069   9.699   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13  125                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15  124                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18  107                                                  
CONECT   18   17   19  106                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   19   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   88                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   64                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39   61                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40                                                            
CONECT   44   37                                                            
CONECT   45   36   46                                                       
CONECT   46   45   47   51   58                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   57                                                  
CONECT   49   48   50   56                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52                                                            
CONECT   56   49                                                            
CONECT   57   48                                                            
CONECT   58   46   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   34   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   31   65   70                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68   69                                             
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   66                                                            
CONECT   70   64   71   88                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86                                                            
CONECT   88   70   89   29                                                  
CONECT   89   88   90                                                       
CONECT   90   89   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   93                                                       
CONECT   93   92   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103  105                                                       
CONECT  105  104                                                            
CONECT  106   18                                                            
CONECT  107   17  108                                                       
CONECT  108  107  109  123                                                  
CONECT  109  108  110                                                       
CONECT  110  109  111  122                                                  
CONECT  111  110  112                                                       
CONECT  112  111  113                                                       
CONECT  113  112  114                                                       
CONECT  114  113  115                                                       
CONECT  115  114  116                                                       
CONECT  116  115  117                                                       
CONECT  117  116  118                                                       
CONECT  118  117  119                                                       
CONECT  119  118  120                                                       
CONECT  120  119  121                                                       
CONECT  121  120                                                            
CONECT  122  110                                                            
CONECT  123  108                                                            
CONECT  124   14                                                            
CONECT  125   12                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  256    0
END

Synonyms

Not Available

Molecular Formula

C₈₄H₁₄₈N₂O₃₇P₂

Average Mass

1840.036

Monoisotopic Mass

1838.926909189

IUPAC Name

4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[(6-{[3-hydroxy-5-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonatooxy)oxan-2-yl]methoxy}-5-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]-3-(phosphonatooxy)oxan-2-yl)methoxy]oxane-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(O)CC(=O)NC1C(OP([O-])([O-])=O)OC(COC2OC(COC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C([O-])=O)C(O)C(O3)C(O)CO)C([O-])=O)C(OP([O-])([O-])=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-6

InChI Key

XAOLJGCZESYRFT-UHFFFAOYSA-H

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-alkylaminopurines

Alternative Parents

Substituents

6-alkylaminopurine
Benzylamine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Imidolactam
Imidazole
Heteroaromatic compound
Azole
Secondary amine
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organopnictogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

6-aminopurines (CHEBI:29022 )
Cytokinins (C11263 )
a small molecule (CPD-4604 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.093 g/L	ALOGPS
logP	3.17	ALOGPS
logP	9.83	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	0.6	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	643.27 Å²	ChemAxon
Rotatable Bond Count	72	ChemAxon
Refractivity	461.2 m³·mol⁻¹	ChemAxon
Polarizability	198.74 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	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000f-0000000090-8a7d9022617b80a2b875	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1100000090-797c4db9457d87df826d	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9340000120-1461aa4efbef7d039b61	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000f-3030000090-3112b8ef03d5d44a7b3a	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ukc-9742000030-785ce5d9cbacbe538508	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06xx-9551000000-d01bd711c23f6a8317c5	2015-09-16	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	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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

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

74414042

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for a-Kdo-(2->4)-a-Kdo-(2->6)-lipid IVA (MMDBc0032103)

MOL for #<Metabolite:0x00005634c2abced8>

3D MOL for #<Metabolite:0x00005634c2abced8>

3D SDF for #<Metabolite:0x00005634c2abced8>

3D-SDF for #<Metabolite:0x00005634c2abced8>

PDB for #<Metabolite:0x00005634c2abced8>

3D PDB for #<Metabolite:0x00005634c2abced8>

SMILES for #<Metabolite:0x00005634c2abced8>

INCHI for #<Metabolite:0x00005634c2abced8>

Structure for #<Metabolite:0x00005634c2abced8>

3D Structure for #<Metabolite:0x00005634c2abced8>