MiMeDB: Showing metabocard for alpha-Kdo-(2->6)-lipid IVA (MMDBc0054339)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:07:45 UTC

Update Date

2022-09-01 02:28:33 UTC

Metabolite ID

MMDBc0054339

Metabolite Identification

Common Name

alpha-Kdo-(2->6)-lipid IVA

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1533005151518032D          

110112  0  0  0  0            999 V2000
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106107  1  0  0  0  0
107108  1  0  0  0  0
107109  1  0  0  0  0
107110  2  0  0  0  0
M  CHG  5  42  -1  47  -1  48  -1 108  -1 109  -1
M  END


  Mrv1533005151518032D          

110112  0  0  0  0            999 V2000
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107108  1  0  0  0  0
107109  1  0  0  0  0
107110  2  0  0  0  0
M  CHG  5  42  -1  47  -1  48  -1 108  -1 109  -1
M  END
> <DATABASE_ID>
MMDBc0054339

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-5/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1

> <INCHI_KEY>
GPNCBCJEDRRCDW-ACUQGRCXSA-I

> <FORMULA>
C76H137N2O30P2

> <MOLECULAR_WEIGHT>
1620.866

> <EXACT_MASS>
1619.875882915

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
247

> <JCHEM_AVERAGE_POLARIZABILITY>
176.79769981169218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
-5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
11.311730076000003

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.3011056187013832

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6048445031505265

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491373200891335

> <JCHEM_POLAR_SURFACE_AREA>
523.9900000000001

> <JCHEM_REFRACTIVITY>
407.1595

> <JCHEM_ROTATABLE_BOND_COUNT>
67

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(kdo)-lipid iva(5-)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-15         0                                  
HETATM    1  C   UNK     0      15.337  11.779   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.337  10.239   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.004   9.469   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.004   7.929   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.670   7.159   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.670   5.619   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.336   4.849   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.336   3.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003   2.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003   0.999   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.669   0.229   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.669  -1.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.003  -2.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.335  -2.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.335  -3.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.669  -4.390   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       6.002  -4.390   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.668  -3.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.668  -2.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.334  -1.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.001  -2.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.667  -1.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.667  -2.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.667  -3.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.667  -4.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.667  -5.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.001  -6.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.001  -8.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.334  -9.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.861  -7.563   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.377  -7.296   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.917  -7.350   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.367  -8.476   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.884  -8.208   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.841  -9.923   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.324 -10.190   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.831 -11.102   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.304 -12.549   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.347 -10.835   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.337 -12.015   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.344 -10.190   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.871 -11.637   0.000  0.00  0.00           O-1
HETATM   43  O   UNK     0       0.828  -9.923   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.667  -6.700   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.667  -8.240   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0      -2.001  -9.010   0.000  0.00  0.00           P+0
HETATM   47  O   UNK     0      -1.231 -10.344   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0      -3.334  -9.780   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0      -2.771  -7.677   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.001  -5.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.334  -6.700   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.668  -5.930   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.668  -4.390   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -6.002  -6.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.335  -5.930   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.335  -4.390   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -8.669  -6.700   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.003  -5.930   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.336  -6.700   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -12.670  -5.930   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -14.004  -6.700   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -15.337  -5.930   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -16.671  -6.700   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -18.005  -5.930   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -19.338  -6.700   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -20.672  -5.930   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -22.006  -6.700   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -2.001  -4.390   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      -3.334  -3.620   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      -3.334  -2.080   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -4.668  -1.310   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -2.001  -1.310   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -2.001   0.229   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -3.334   0.999   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -0.667   0.999   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -0.667   2.539   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.667   3.309   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       0.667   4.849   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       2.001   5.619   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       2.001   7.159   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       3.334   7.929   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       3.334   9.469   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       4.668  10.239   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       4.668  11.779   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       6.002  12.549   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       2.001  -3.620   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       1.374  -5.027   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0       3.334  -4.390   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0       3.334  -5.930   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0       4.668  -6.700   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0       4.668  -8.240   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0       6.002  -5.930   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       7.335  -6.700   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0       7.335  -8.240   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       8.669  -5.930   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      10.003  -6.700   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      11.336  -5.930   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      12.670  -6.700   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      14.004  -5.930   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      15.337  -6.700   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      16.671  -5.930   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      18.005  -6.700   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      19.338  -5.930   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      20.672  -6.700   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      22.006  -5.930   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0       6.002  -1.310   0.000  0.00  0.00           O+0
HETATM  107  P   UNK     0       6.002   0.229   0.000  0.00  0.00           P+0
HETATM  108  O   UNK     0       4.462   0.229   0.000  0.00  0.00           O-1
HETATM  109  O   UNK     0       7.542   0.229   0.000  0.00  0.00           O-1
HETATM  110  O   UNK     0       6.002   1.769   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   88                                                  
CONECT   19   18   20  106                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   86                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   68                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   44                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36   41                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35   29                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   29   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   26   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
CONECT   50   44   51   68                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   50   24   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   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                                                            
CONECT   86   21   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   18   89                                                  
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   19  107                                                       
CONECT  107  106  108  109  110                                             
CONECT  108  107                                                            
CONECT  109  107                                                            
CONECT  110  107                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  224    0
END

Synonyms

Value	Source
alpha-Kdo-(2->6)-lipid iva	ChEBI
a-Kdo-(2->6)-lipid iva	Generator
Α-kdo-(2->6)-lipid iva	Generator
a-Kdo-(2→6)-lipid iva ⇥	Generator
Α-kdo-(2→6)-lipid iva ⇥	Generator

Molecular Formula

C₇₆H₁₃₇N₂O₃₀P₂

Average Mass

1620.866

Monoisotopic Mass

1619.875882915

IUPAC Name

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

Traditional Name

(kdo)-lipid iva(5-)

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-5/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1

InChI Key

GPNCBCJEDRRCDW-ACUQGRCXSA-I

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
Saccharolipid
Hexose phosphate
Disaccharide phosphate
N-acyl-alpha-hexosamine
C-glucuronide
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Ketal
Fatty acid ester
Fatty acyl
Fatty amide
Alkyl phosphate
Hydroxy acid
N-acyl-amine
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyran
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Acetal
Organoheterocyclic compound
Organopnictogen compound
Alcohol
Organic oxide
Organic nitrogen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

lipid IVA oxoanion (CHEBI:60364 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	4.26	ALOGPS
logP	11.31	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	0.6	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	523.99 Å²	ChemAxon
Rotatable Bond Count	67	ChemAxon
Refractivity	407.16 m³·mol⁻¹	ChemAxon
Polarizability	176.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1110009000-46f6cefe86af1f972d2c	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1110009000-2d3a7dcc01f5103cbb1a	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9340001000-880bf04aa16ddfbdccb2	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xr-3160009000-42478229c4e034d92c0a	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-9620001000-9394e4d9f606d346d117	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9331000000-6bb70ebc4d3d4bb932f4	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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0014774	alpha-Kdo-(2->6)-lipid IVA	alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA	3-deoxy-D-manno-octulosonic acid transferase	Transfer of 3-deoxy-D-manno-octulosonic acid	RHEA	34755880
MMDBr0014775	CMP-3-deoxy-beta-D-manno-octulosonate	alpha-Kdo-(2->6)-lipid IVA	3-deoxy-D-manno-octulosonic acid transferase	Transfer of 3-deoxy-D-manno-octulosonic acid	RHEA	34755880
MMDBr0014842	alpha-Kdo-(2->6)-lipid IVA	4-O-phospho-alpha-Kdo-(2->6)-lipid IVA	3-deoxy-D-manno-octulosonic acid kinase	Phosphorylation	RHEA	34755880
MMDBr0018384	CMP-3-Deoxy-D-manno-octulosonate	Hydrogen Ion	3-deoxy-D-manno-octulosonic acid transferase	Transfer of 3-deoxy-D-manno-octulosonic acid	PathBank	31602464
MMDBr0018385	CMP-3-Deoxy-D-manno-octulosonate	Hydrogen Ion	3-deoxy-D-manno-octulosonic acid transferase	Transfer of 3-deoxy-D-manno-octulosonic acid	PathBank	31602464

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites
Bacteria	Chlamydiae	6	Human ; Birds
Bacteria	Proteobacteria	36	Human ; Human feces; Cattle ; Chicken
Bacteria	Aquificae	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

25246208

PDB ID

Not Available

ChEBI ID

60364

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 ]
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 alpha-Kdo-(2->6)-lipid IVA (MMDBc0054339)

MOL for #<Metabolite:0x00007fe283e824f8>

3D MOL for #<Metabolite:0x00007fe283e824f8>

3D SDF for #<Metabolite:0x00007fe283e824f8>

3D-SDF for #<Metabolite:0x00007fe283e824f8>

PDB for #<Metabolite:0x00007fe283e824f8>

3D PDB for #<Metabolite:0x00007fe283e824f8>

SMILES for #<Metabolite:0x00007fe283e824f8>

INCHI for #<Metabolite:0x00007fe283e824f8>

Structure for #<Metabolite:0x00007fe283e824f8>

3D Structure for #<Metabolite:0x00007fe283e824f8>