MiMeDB: Showing metabocard for alpha-Kdo-(2鈫?)-lipid IVA (MMDBc0032882)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 22:56:00 UTC

Update Date

2022-08-31 21:45:02 UTC

Metabolite ID

MMDBc0032882

Metabolite Identification

Common Name

alpha-Kdo-(2鈫?)-lipid IVA

Description

alpha-Kdo-(2鈫?)-lipid IVA is an intermediate in Kdo transfer to lipid IVA I pathway in E.coli. It is a substrate for the enzyme KDO transferase which catalyzes the reaction alpha-Kdo-(2鈫?)-lipid IVA + CMP-3-deoxy-alpha-D-manno-octulosonate -> alpha-Kdo-(2

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311182123562D          

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M  CHG  5  27  -1  28  -1  85  -1  90  -1  91  -1
M  END


  Mrv1652311182123562D          

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   -0.5571    0.1487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1199    0.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9438    0.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0610   -1.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7108   -0.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0012   -2.4782    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -5.3007   -3.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077   -3.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  6  0  0  0
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 18 17  1  1  0  0  0
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 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 30 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 48 66  1  0  0  0  0
 22 66  1  0  0  0  0
 66 67  1  6  0  0  0
 19 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  6  0  0  0
 70 71  1  0  0  0  0
 72 71  1  6  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  1  0  0  0
 74 76  1  0  0  0  0
 76 77  1  1  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
 72 79  1  0  0  0  0
 78 80  1  1  0  0  0
 80 81  1  1  0  0  0
 80 82  1  0  0  0  0
 82 83  1  0  0  0  0
 72 84  1  1  0  0  0
 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
 69 87  1  0  0  0  0
 87 88  1  1  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  1  0  0  0  0
 89 92  2  0  0  0  0
 87 93  1  0  0  0  0
 18 93  1  0  0  0  0
 93 94  1  6  0  0  0
 94 95  1  0  0  0  0
 95 96  2  0  0  0  0
 95 97  1  0  0  0  0
 97 98  1  0  0  0  0
M  CHG  5  27  -1  28  -1  85  -1  90  -1  91  -1
M  END
> <DATABASE_ID>
MMDBc0032882

> <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)CC

> <INCHI_IDENTIFIER>
InChI=1S/C65H120N2O29P2/c1-5-9-12-15-18-21-24-27-30-33-43(69)36-50(74)66-54-60(93-53(77)38-45(71)35-32-29-26-23-20-17-14-11-7-3)57(79)48(90-63(54)96-98(85,86)87)41-88-62-55(67-51(75)37-44(70)34-31-28-25-22-19-16-13-10-6-2)61(92-52(76)8-4)59(95-97(82,83)84)49(91-62)42-89-65(64(80)81)39-46(72)56(78)58(94-65)47(73)40-68/h43-49,54-63,68-73,78-79H,5-42H2,1-4H3,(H,66,74)(H,67,75)(H,80,81)(H2,82,83,84)(H2,85,86,87)/p-5/t43-,44-,45-,46-,47-,48-,49-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-/m1/s1

> <INCHI_KEY>
NBWODGXZDBSFJW-YPIQATKUSA-I

> <FORMULA>
C65H115N2O29P2

> <MOLECULAR_WEIGHT>
1450.57

> <EXACT_MASS>
1449.708817587

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
213

> <JCHEM_AVERAGE_POLARIZABILITY>
152.01218194508277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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-(phosphonooxy)oxan-2-yl]methoxy}-5-[(3R)-3-hydroxytetradecanamido]-3-(phosphonooxy)-4-(propanoyloxy)oxan-2-yl]methoxy}oxane-2-carboxylate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
7.6522858279999975

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.301106858203549

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6048478517415647

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491373200891335

> <JCHEM_POLAR_SURFACE_AREA>
503.7600000000001

> <JCHEM_REFRACTIVITY>
355.03299999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.06e-02 g/l

> <JCHEM_TRADITIONAL_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-(phosphonooxy)oxan-2-yl]methoxy}-5-[(3R)-3-hydroxytetradecanamido]-3-(phosphonooxy)-4-(propanoyloxy)oxan-2-yl]methoxy}oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-NOV-21         0                                  
HETATM    1  C   UNK     0     -13.855  15.443   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.331  13.979   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.301  12.834   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.777  11.369   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.746  10.225   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.222   8.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.192   7.616   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.668   6.151   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.637   5.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.113   3.542   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.083   2.398   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.558   0.933   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -13.065   0.613   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -10.528  -0.211   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.004  -1.676   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -12.510  -1.996   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -9.973  -2.820   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -8.467  -2.500   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.991  -1.036   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.022   0.109   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.022   1.649   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.688   2.419   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.688   3.959   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.354   4.729   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.354   6.269   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      -7.688   7.039   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      -6.918   8.373   0.000  0.00  0.00           O-1
HETATM   28  O   UNK     0      -8.458   5.705   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0      -9.022   7.809   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.021   3.959   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -3.687   4.729   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -3.687   6.269   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.353   7.039   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.021   7.039   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.021   8.579   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.687   9.349   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.354   9.349   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.354  10.889   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.688  11.659   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.688  13.199   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.022  13.969   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.022  15.509   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.355  16.279   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.355  17.819   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.689  18.589   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.689  20.129   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.023  20.899   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.021   2.419   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.687   1.649   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.353   2.419   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.353   3.959   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.020   1.649   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.314   2.419   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.314   3.959   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.648   1.649   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.981   2.419   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.315   1.649   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.649   2.419   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.983   1.649   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.316   2.419   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.650   1.649   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.984   2.419   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.317   1.649   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.651   2.419   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.985   1.649   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -6.354   1.649   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -5.449   0.403   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -6.485  -0.715   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -5.454  -1.860   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -3.948  -1.540   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -2.918  -2.684   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -1.411  -2.364   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -1.988  -0.936   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -1.040   0.278   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -0.224   1.584   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       0.485   0.063   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       1.762   0.924   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       1.062  -1.365   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       0.114  -2.578   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       2.587  -1.579   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       3.164  -3.007   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       3.535  -0.365   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       5.060  -0.580   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -1.357  -3.903   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       0.002  -4.626   0.000  0.00  0.00           O-1
HETATM   86  O   UNK     0      -2.663  -4.719   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -5.930  -3.324   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -4.900  -4.469   0.000  0.00  0.00           O+0
HETATM   89  P   UNK     0      -5.376  -5.933   0.000  0.00  0.00           P+0
HETATM   90  O   UNK     0      -3.911  -6.409   0.000  0.00  0.00           O-1
HETATM   91  O   UNK     0      -5.852  -7.398   0.000  0.00  0.00           O-1
HETATM   92  O   UNK     0      -6.840  -5.458   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      -7.437  -3.645   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      -7.912  -5.109   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      -9.419  -5.429   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0     -10.449  -4.285   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0      -9.895  -6.894   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -11.401  -7.214   0.000  0.00  0.00           C+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   93                                                  
CONECT   19   18   20   68                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   66                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   24   31   48                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   30   49   66                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   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                                                            
CONECT   66   48   22   67                                                  
CONECT   67   66                                                            
CONECT   68   19   69                                                       
CONECT   69   68   70   87                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   79   84                                             
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   80                                                  
CONECT   79   78   72                                                       
CONECT   80   78   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83                                                       
CONECT   83   82                                                            
CONECT   84   72   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
CONECT   87   69   88   93                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90   91   92                                             
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92   89                                                            
CONECT   93   87   18   94                                                  
CONECT   94   93   95                                                       
CONECT   95   94   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95   98                                                       
CONECT   98   97                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  200    0
END

Synonyms

Value	Source
(2R,4R,5R,6R)-6-[(1R)-1,2-Dihydroxyethyl]-4,5-dihydroxy-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-(propanoyloxy)oxan-2-yl]methoxy}oxane-2-carboxylic acid	Generator

Molecular Formula

C₆₅H₁₁₅N₂O₂₉P₂

Average Mass

1450.57

Monoisotopic Mass

1449.708817587

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-(phosphonooxy)oxan-2-yl]methoxy}-5-[(3R)-3-hydroxytetradecanamido]-3-(phosphonooxy)-4-(propanoyloxy)oxan-2-yl]methoxy}oxane-2-carboxylate

Traditional Name

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)CC

InChI Identifier

InChI=1S/C65H120N2O29P2/c1-5-9-12-15-18-21-24-27-30-33-43(69)36-50(74)66-54-60(93-53(77)38-45(71)35-32-29-26-23-20-17-14-11-7-3)57(79)48(90-63(54)96-98(85,86)87)41-88-62-55(67-51(75)37-44(70)34-31-28-25-22-19-16-13-10-6-2)61(92-52(76)8-4)59(95-97(82,83)84)49(91-62)42-89-65(64(80)81)39-46(72)56(78)58(94-65)47(73)40-68/h43-49,54-63,68-73,78-79H,5-42H2,1-4H3,(H,66,74)(H,67,75)(H,80,81)(H2,82,83,84)(H2,85,86,87)/p-5/t43-,44-,45-,46-,47-,48-,49-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-/m1/s1

InChI Key

NBWODGXZDBSFJW-YPIQATKUSA-I

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.081 g/L	ALOGPS
logP	3.67	ALOGPS
logP	7.65	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	0.6	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	503.76 Å²	ChemAxon
Rotatable Bond Count	56	ChemAxon
Refractivity	355.03 m³·mol⁻¹	ChemAxon
Polarizability	152.01 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

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

Metabolic Reactions

Not Available

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 sputum; Human subgingival plaque; Human feces	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Huang W, Brewer LK, Jones JW, Nguyen AT, Marcu A, Wishart DS, Oglesby-Sherrouse AG, Kane MA, Wilks A: PAMDB: a comprehensive Pseudomonas aeruginosa metabolome database. Nucleic Acids Res. 2018 Jan 4;46(D1):D575-D580. doi: 10.1093/nar/gkx1061. [PubMed:29106626 ]

Showing metabocard for alpha-Kdo-(2鈫?)-lipid IVA (MMDBc0032882)

MOL for #<Metabolite:0x00007f66c1040f18>

3D MOL for #<Metabolite:0x00007f66c1040f18>

3D SDF for #<Metabolite:0x00007f66c1040f18>

3D-SDF for #<Metabolite:0x00007f66c1040f18>

PDB for #<Metabolite:0x00007f66c1040f18>

3D PDB for #<Metabolite:0x00007f66c1040f18>

SMILES for #<Metabolite:0x00007f66c1040f18>

INCHI for #<Metabolite:0x00007f66c1040f18>

Structure for #<Metabolite:0x00007f66c1040f18>

3D Structure for #<Metabolite:0x00007f66c1040f18>