MiMeDB: Showing metabocard for Phosphoethanolamine KDO(2)-lipid (A) (MMDBc0031672)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:43:46 UTC

Update Date

2022-08-31 18:22:59 UTC

Metabolite ID

MMDBc0031672

Metabolite Identification

Common Name

Phosphoethanolamine KDO(2)-lipid (A)

Description

Phosphoethanolamine kdo(2)-lipid (a) belongs to the class of Polysaccharide Phosphates. These are polysaccharides in which a phosphate group is bound to at least one carbohydrate unit. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv1572009141513002D          

160163  0  0  0  0            999 V2000
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   -8.3764    8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5971    7.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7759    7.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4757    6.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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132160  2  0  0  0  0
M  CHG  8  43  -1  44  -1  90  -1 104  -1 113  -1 118   1 128  -1 129  -1
M  RAD  1 118   2
M  END


  Mrv1572009141513002D          

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111112  1  0  0  0  0
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119121  1  0  0  0  0
121122  1  0  0  0  0
121123  1  0  0  0  0
102123  1  0  0  0  0
100124  1  0  0  0  0
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125126  1  0  0  0  0
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132133  1  0  0  0  0
133134  1  0  0  0  0
134135  1  0  0  0  0
135136  1  0  0  0  0
136137  1  0  0  0  0
137138  1  0  0  0  0
138139  1  0  0  0  0
139140  1  0  0  0  0
140141  1  0  0  0  0
141142  1  0  0  0  0
142143  1  0  0  0  0
143144  1  0  0  0  0
144145  1  0  0  0  0
145146  1  0  0  0  0
146147  1  0  0  0  0
136148  2  0  0  0  0
134149  1  0  0  0  0
149150  1  0  0  0  0
150151  1  0  0  0  0
151152  1  0  0  0  0
152153  1  0  0  0  0
153154  1  0  0  0  0
154155  1  0  0  0  0
155156  1  0  0  0  0
156157  1  0  0  0  0
157158  1  0  0  0  0
158159  1  0  0  0  0
132160  2  0  0  0  0
M  CHG  8  43  -1  44  -1  90  -1 104  -1 113  -1 118   1 128  -1 129  -1
M  RAD  1 118   2
M  END
> <DATABASE_ID>
MMDBc0031672

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP([O-])([O-])=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(CO)OP([O-])(=O)OCC[N+])C([O-])=O)C(O)C(O2)C(O)CO)C([O-])=O)C1OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C112H206N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/q+1/p-7

> <INCHI_KEY>
FBBLZLDSYGPWQW-UHFFFAOYSA-G

> <FORMULA>
C112H199N3O42P3

> <MOLECULAR_WEIGHT>
2352.728

> <EXACT_MASS>
2351.277394933

> <JCHEM_ACCEPTOR_COUNT>
34

> <JCHEM_ATOM_COUNT>
359

> <JCHEM_AVERAGE_POLARIZABILITY>
260.28168275415703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[1-(6-carboxylato-6-{[2-carboxylato-6-(1,2-dihydroxyethyl)-2-({5-[3-(dodecanoyloxy)tetradecanamido]-6-{[3-hydroxy-5-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonatooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl}methoxy)-5-hydroxyoxan-4-yl]oxy}-3,4-dihydroxyoxan-2-yl)-2-hydroxyethyl phosphonato]oxy}ethyl)azaniumyl

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
19.567686268124053

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.1969474273800458

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5744069974994441

> <JCHEM_POLAR_SURFACE_AREA>
716.8300000000003

> <JCHEM_REFRACTIVITY>
601.4420999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
103

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[1-(6-carboxylato-6-{[2-carboxylato-6-(1,2-dihydroxyethyl)-2-({5-[3-(dodecanoyloxy)tetradecanamido]-6-{[3-hydroxy-5-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonatooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl}methoxy)-5-hydroxyoxan-4-yl]oxy}-3,4-dihydroxyoxan-2-yl)-2-hydroxyethyl phosphonato]oxy}ethyl)ammonio

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-SEP-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-SEP-15         0                                  
HETATM    1  C   UNK     0     -17.169  15.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.636  15.810   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.742  14.556   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.209  14.704   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.315  13.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.782  13.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.888  12.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.355  12.491   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.460  11.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.927  11.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.033  10.131   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.500  10.279   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.606   9.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.073   9.172   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.435  10.574   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.179   7.919   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.354   8.066   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.992   9.467   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.525   9.615   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.170  10.363   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.703  10.510   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.336  12.565   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.869  12.713   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.507  14.114   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.040  14.261   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.679  15.663   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.212  15.810   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.851  17.211   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.248   6.812   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.787   6.306   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.328   5.712   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.420   8.361   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.952   8.509   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.847   7.255   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.380   7.402   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.274   6.148   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.635   4.747   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.529   3.493   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.062   3.641   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.956   2.387   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.489   2.535   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0      14.384   1.281   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0      15.637   2.175   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0      15.278   0.027   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0      13.130   0.387   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.318   0.986   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      12.212  -0.268   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      12.906  -1.750   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.467  -2.923   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.482  -4.319   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.949  -4.466   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.723  -5.578   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.084  -6.979   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.978  -8.233   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.340  -9.634   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.234 -10.888   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.595 -12.289   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.489 -13.543   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.851 -14.945   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.745 -16.198   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.106 -17.600   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.000 -18.854   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      10.694  -1.811   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       9.785   0.838   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       9.146  -0.563   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      10.040  -1.817   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.401  -3.218   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      10.296  -4.472   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      11.829  -4.324   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       9.657  -5.873   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      10.551  -7.127   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.913  -8.528   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.807  -9.782   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.168 -11.183   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      11.062 -12.437   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      10.423 -13.838   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      11.318 -15.092   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      10.679 -16.493   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      11.573 -17.747   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      10.934 -19.148   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      11.573  -1.669   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       8.891   2.092   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       7.358   1.945   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       9.018   8.804   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       8.124  10.057   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       8.763  11.459   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      10.296  11.606   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      10.934  13.007   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       9.443  13.393   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0       9.032  14.877   0.000  0.00  0.00           O-1
HETATM   91  O   UNK     0       8.364  12.295   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      11.055  14.543   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      12.445  15.206   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      12.566  16.741   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      11.297  17.613   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      11.418  19.148   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      13.956  17.404   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0      13.715  14.333   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      15.105  14.996   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      13.594  12.798   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      14.863  11.926   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      14.742  10.390   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      16.275  10.538   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      16.913  11.939   0.000  0.00  0.00           O-1
HETATM  105  O   UNK     0      17.169   9.284   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      15.153   8.906   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0      14.074   7.808   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      14.485   6.324   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      15.976   5.938   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      17.056   7.037   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      13.406   5.226   0.000  0.00  0.00           O+0
HETATM  112  P   UNK     0      13.817   3.742   0.000  0.00  0.00           P+0
HETATM  113  O   UNK     0      15.301   4.153   0.000  0.00  0.00           O-1
HETATM  114  O   UNK     0      12.333   3.330   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      14.229   2.258   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      13.149   1.159   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      13.561  -0.324   0.000  0.00  0.00           C+0
HETATM  118  N   UNK     0      12.481  -1.423   0.000  0.00  0.00           N+1
HETATM  119  C   UNK     0      12.583   8.194   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0      11.503   7.095   0.000  0.00  0.00           O+0
HETATM  121  C   UNK     0      12.171   9.678   0.000  0.00  0.00           C+0
HETATM  122  O   UNK     0      10.681  10.063   0.000  0.00  0.00           O+0
HETATM  123  C   UNK     0      13.251  10.776   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      12.204  12.135   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0       6.591   9.910   0.000  0.00  0.00           C+0
HETATM  126  O   UNK     0       5.697  11.164   0.000  0.00  0.00           O+0
HETATM  127  P   UNK     0       4.164  11.016   0.000  0.00  0.00           P+0
HETATM  128  O   UNK     0       2.631  10.869   0.000  0.00  0.00           O-1
HETATM  129  O   UNK     0       4.312   9.483   0.000  0.00  0.00           O-1
HETATM  130  O   UNK     0       4.017  12.549   0.000  0.00  0.00           O+0
HETATM  131  N   UNK     0       6.208   5.853   0.000  0.00  0.00           N+0
HETATM  132  C   UNK     0       4.675   5.706   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0       4.036   4.305   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0       2.503   4.157   0.000  0.00  0.00           C+0
HETATM  135  O   UNK     0       1.609   5.411   0.000  0.00  0.00           O+0
HETATM  136  C   UNK     0       0.076   5.263   0.000  0.00  0.00           C+0
HETATM  137  C   UNK     0      -0.818   6.517   0.000  0.00  0.00           C+0
HETATM  138  C   UNK     0      -2.351   6.370   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0      -3.245   7.623   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0      -4.778   7.476   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0      -5.672   8.730   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0      -7.205   8.582   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0      -8.099   9.836   0.000  0.00  0.00           C+0
HETATM  144  C   UNK     0      -9.632   9.689   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0     -10.526  10.942   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0     -12.059  10.795   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0     -12.698   9.394   0.000  0.00  0.00           C+0
HETATM  148  O   UNK     0      -0.562   3.862   0.000  0.00  0.00           O+0
HETATM  149  C   UNK     0       1.865   2.756   0.000  0.00  0.00           C+0
HETATM  150  C   UNK     0       0.332   2.608   0.000  0.00  0.00           C+0
HETATM  151  C   UNK     0      -0.307   1.207   0.000  0.00  0.00           C+0
HETATM  152  C   UNK     0      -1.840   1.060   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0      -2.478  -0.342   0.000  0.00  0.00           C+0
HETATM  154  C   UNK     0      -4.011  -0.489   0.000  0.00  0.00           C+0
HETATM  155  C   UNK     0      -4.650  -1.890   0.000  0.00  0.00           C+0
HETATM  156  C   UNK     0      -6.183  -2.038   0.000  0.00  0.00           C+0
HETATM  157  C   UNK     0      -6.822  -3.439   0.000  0.00  0.00           C+0
HETATM  158  C   UNK     0      -8.355  -3.587   0.000  0.00  0.00           C+0
HETATM  159  C   UNK     0      -8.993  -4.988   0.000  0.00  0.00           C+0
HETATM  160  O   UNK     0       3.781   6.960   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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   17   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34  125                                                  
CONECT   34   33   35  131                                                  
CONECT   35   34   36   84                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   82                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   40   47   64                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   63                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   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                                                            
CONECT   63   48                                                            
CONECT   64   46   65   82                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   81                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79                                                            
CONECT   81   66                                                            
CONECT   82   64   83   38                                                  
CONECT   83   82                                                            
CONECT   84   35   85                                                       
CONECT   85   84   86  125                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89   92  124                                             
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92   88   93                                                       
CONECT   93   92   94   98                                                  
CONECT   94   93   95   97                                                  
CONECT   95   94   96                                                       
CONECT   96   95                                                            
CONECT   97   94                                                            
CONECT   98   93   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98  101  124                                                  
CONECT  101  100  102                                                       
CONECT  102  101  103  106  123                                             
CONECT  103  102  104  105                                                  
CONECT  104  103                                                            
CONECT  105  103                                                            
CONECT  106  102  107                                                       
CONECT  107  106  108  119                                                  
CONECT  108  107  109  111                                                  
CONECT  109  108  110                                                       
CONECT  110  109                                                            
CONECT  111  108  112                                                       
CONECT  112  111  113  114  115                                             
CONECT  113  112                                                            
CONECT  114  112                                                            
CONECT  115  112  116                                                       
CONECT  116  115  117                                                       
CONECT  117  116  118                                                       
CONECT  118  117                                                            
CONECT  119  107  120  121                                                  
CONECT  120  119                                                            
CONECT  121  119  122  123                                                  
CONECT  122  121                                                            
CONECT  123  121  102                                                       
CONECT  124  100   88                                                       
CONECT  125   85   33  126                                                  
CONECT  126  125  127                                                       
CONECT  127  126  128  129  130                                             
CONECT  128  127                                                            
CONECT  129  127                                                            
CONECT  130  127                                                            
CONECT  131   34  132                                                       
CONECT  132  131  133  160                                                  
CONECT  133  132  134                                                       
CONECT  134  133  135  149                                                  
CONECT  135  134  136                                                       
CONECT  136  135  137  148                                                  
CONECT  137  136  138                                                       
CONECT  138  137  139                                                       
CONECT  139  138  140                                                       
CONECT  140  139  141                                                       
CONECT  141  140  142                                                       
CONECT  142  141  143                                                       
CONECT  143  142  144                                                       
CONECT  144  143  145                                                       
CONECT  145  144  146                                                       
CONECT  146  145  147                                                       
CONECT  147  146                                                            
CONECT  148  136                                                            
CONECT  149  134  150                                                       
CONECT  150  149  151                                                       
CONECT  151  150  152                                                       
CONECT  152  151  153                                                       
CONECT  153  152  154                                                       
CONECT  154  153  155                                                       
CONECT  155  154  156                                                       
CONECT  156  155  157                                                       
CONECT  157  156  158                                                       
CONECT  158  157  159                                                       
CONECT  159  158                                                            
CONECT  160  132                                                            
MASTER        0    0    0    0    0    0    0    0  160    0  326    0
END

Synonyms

Not Available

Molecular Formula

C₁₁₂H₁₉₉N₃O₄₂P₃

Average Mass

2352.728

Monoisotopic Mass

2351.277394933

IUPAC Name

(2-{[1-(6-carboxylato-6-{[2-carboxylato-6-(1,2-dihydroxyethyl)-2-({5-[3-(dodecanoyloxy)tetradecanamido]-6-{[3-hydroxy-5-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonatooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl}methoxy)-5-hydroxyoxan-4-yl]oxy}-3,4-dihydroxyoxan-2-yl)-2-hydroxyethyl phosphonato]oxy}ethyl)azaniumyl

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP([O-])([O-])=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(CO)OP([O-])(=O)OCC[N+])C([O-])=O)C(O)C(O2)C(O)CO)C([O-])=O)C1OP([O-])([O-])=O

InChI Identifier

InChI=1S/C112H206N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/q+1/p-7

InChI Key

FBBLZLDSYGPWQW-UHFFFAOYSA-G

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

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	3.54	ALOGPS
logP	19.57	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	0.57	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	34	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	716.83 Å²	ChemAxon
Rotatable Bond Count	103	ChemAxon
Refractivity	601.44 m³·mol⁻¹	ChemAxon
Polarizability	260.28 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

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018924	PE(12:0/10:0)	1,2-Diacyl-sn-glycerol (didodecanoyl, n-C12:0)	Kdo(2)-lipid A phosphoethanolamine 7''-transferase	Transfer of Kdo(2)-lipid A phosphoethanolamine	PathBank	31602464
MMDBr0018929	PE(16:0/16:0)	Phosphoethanolamine KDO(2)-lipid (A)	Kdo(2)-lipid A phosphoethanolamine 7''-transferase	Transfer of Kdo(2)-lipid A phosphoethanolamine	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	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

Not Available

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 Phosphoethanolamine KDO(2)-lipid (A) (MMDBc0031672)

MOL for #<Metabolite:0x00007fd109064c08>

3D MOL for #<Metabolite:0x00007fd109064c08>

3D SDF for #<Metabolite:0x00007fd109064c08>

3D-SDF for #<Metabolite:0x00007fd109064c08>

PDB for #<Metabolite:0x00007fd109064c08>

3D PDB for #<Metabolite:0x00007fd109064c08>

SMILES for #<Metabolite:0x00007fd109064c08>

INCHI for #<Metabolite:0x00007fd109064c08>

Structure for #<Metabolite:0x00007fd109064c08>

3D Structure for #<Metabolite:0x00007fd109064c08>