MiMeDB: Showing metabocard for alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[4-P-L-Ara4N]-lipid A (MMDBc0031958)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:56:32 UTC

Update Date

2022-08-31 18:26:49 UTC

Metabolite ID

MMDBc0031958

Metabolite Identification

Common Name

alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[4-P-L-Ara4N]-lipid A

Description

NULL

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533007211515462D          
 
162166  0  0  1  0            999 V2000
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M  END

 
  Mrv1533007211515462D          
 
162166  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0031958

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[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@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C115H211N3O42P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(129)150-83(66-60-54-48-42-35-29-23-17-11-5)72-96(131)154-108-98(118-92(127)71-82(65-59-53-47-41-34-28-22-16-10-4)149-93(128)67-61-55-49-43-36-30-24-18-12-6)109(147-78-89-102(135)107(153-95(130)70-81(122)64-58-52-46-40-33-27-21-15-9-3)97(110(151-89)159-161(141,142)143)117-91(126)69-80(121)63-57-51-45-39-32-26-20-14-8-2)152-90(106(108)158-162(144,145)160-111-103(136)99(132)84(116)77-146-111)79-148-114(112(137)138)74-88(101(134)105(156-114)87(125)76-120)155-115(113(139)140)73-85(123)100(133)104(157-115)86(124)75-119/h80-90,97-111,119-125,132-136H,7-79,116H2,1-6H3,(H,117,126)(H,118,127)(H,137,138)(H,139,140)(H,144,145)(H2,141,142,143)/t80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,114-,115-/m1/s1

> <INCHI_KEY>
LXMYMRJTVHRJDS-QKIYZXJESA-N

> <FORMULA>
C115H211N3O42P2

> <MOLECULAR_WEIGHT>
2369.88

> <EXACT_MASS>
2368.394241842

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_ATOM_COUNT>
373

> <JCHEM_AVERAGE_POLARIZABILITY>
263.02190812423987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6R)-3-[({[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
18.105377142746903

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.5892435991889688

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9846846682172488

> <JCHEM_PKA_STRONGEST_BASIC>
8.79101416477142

> <JCHEM_POLAR_SURFACE_AREA>
703.1400000000002

> <JCHEM_REFRACTIVITY>
591.4329000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
100

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6R)-3-({[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy(hydroxy)phosphoryl}oxy)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JUL-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-15         0                                  
HETATM    1  C   UNK     0      20.603 -14.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.941 -14.202   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.265 -14.202   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      20.603 -16.513   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      21.941 -12.666   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      23.267 -14.976   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      19.265 -12.666   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.927 -14.976   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.276 -17.287   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      20.603 -11.892   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      23.267 -11.892   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      23.267 -16.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.927 -11.892   0.000  0.00  0.00           C+0
HETATM   14  P   UNK     0      16.379 -14.965   0.000  0.00  0.00           P+0
HETATM   15  C   UNK     0      19.276 -18.824   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.927 -16.524   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      24.594 -11.118   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.594 -17.287   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.941 -17.287   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.916 -10.344   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      16.368 -13.428   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.843 -14.965   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      16.368 -16.513   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.938 -19.609   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.943 -11.892   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.605 -18.835   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.905  -8.796   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.601 -18.835   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.938 -21.145   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.943 -13.440   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      27.269 -11.118   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      25.943 -19.609   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      23.267 -19.598   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.578  -9.570   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.905  -7.259   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.309  -9.360   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.263 -19.609   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.601 -21.909   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.269 -14.202   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      24.594 -13.817   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      28.607 -11.892   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.954 -21.145   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.267 -21.145   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.230  -8.796   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.578  -6.485   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      19.299 -10.875   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      20.592  -8.542   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.263 -21.145   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.925 -18.835   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      16.601 -23.456   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.607 -13.440   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      27.269 -15.750   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      29.934 -11.118   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      24.616 -21.919   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      27.291 -21.909   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      21.941 -21.909   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      14.036  -9.625   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      15.230  -7.259   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.446  -4.915   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.925 -21.919   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.263 -24.230   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      30.858 -14.202   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      28.618 -16.513   0.000  0.00  0.00           C+0
HETATM   64  P   UNK     0      29.945  -9.581   0.000  0.00  0.00           P+0
HETATM   65  C   UNK     0      24.616 -23.456   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      21.941 -23.456   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.742 -10.410   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      13.869  -6.563   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      17.717  -4.075   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      15.086  -4.219   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      13.925 -23.456   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      15.263 -25.778   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      32.207 -13.440   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      28.618 -18.061   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      29.945 -15.739   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      28.397  -9.570   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      29.934  -8.033   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      31.482  -9.581   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      23.289 -24.241   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      20.603 -24.230   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      11.404  -9.681   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      12.775 -11.936   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      14.058 -11.162   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      17.717  -2.561   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      12.598 -24.230   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      13.936 -26.541   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      33.544 -14.202   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      32.207 -11.892   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      29.945 -18.824   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      23.300 -25.778   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      20.603 -25.767   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      10.088 -10.476   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      11.471 -12.732   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      15.362 -10.388   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      14.069 -12.677   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      12.609 -25.778   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      13.925 -28.078   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      33.544 -15.739   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      29.945 -20.372   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0      31.294 -18.061   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      21.963 -26.552   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      19.276 -26.541   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      10.056 -12.002   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       8.751  -9.736   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      11.515 -14.258   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      11.272 -26.541   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      12.598 -28.852   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      34.871 -16.513   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0      32.207 -16.513   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0      31.294 -21.135   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      21.963 -28.089   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      19.276 -28.089   0.000  0.00  0.00           C+0
HETATM  113  O   UNK     0       8.817 -12.798   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0       8.717  -8.221   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0       7.446 -10.543   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      11.272 -28.089   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      12.598 -30.399   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      34.871 -18.083   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      31.294 -22.682   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      20.636 -28.862   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      17.938 -28.862   0.000  0.00  0.00           C+0
HETATM  122  O   UNK     0       7.380  -7.503   0.000  0.00  0.00           O+0
HETATM  123  C   UNK     0       9.934 -28.862   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      11.260 -31.162   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0      36.220 -18.868   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0      32.621 -23.456   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0      20.636 -30.411   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0      17.949 -30.399   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0       9.934 -30.399   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      11.260 -32.699   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0      36.208 -20.427   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0      32.632 -24.993   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0      19.298 -31.173   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0      16.611 -31.173   0.000  0.00  0.00           C+0
HETATM  135  C   UNK     0       8.607 -31.173   0.000  0.00  0.00           C+0
HETATM  136  C   UNK     0      37.569 -21.212   0.000  0.00  0.00           C+0
HETATM  137  C   UNK     0      33.969 -25.756   0.000  0.00  0.00           C+0
HETATM  138  C   UNK     0      19.298 -32.721   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0       8.607 -32.710   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0      37.557 -22.760   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0      33.958 -27.304   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0      17.971 -33.495   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0       7.269 -33.495   0.000  0.00  0.00           C+0
HETATM  144  C   UNK     0      38.895 -23.534   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0      35.285 -28.067   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0       7.269 -35.032   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0      38.884 -25.070   0.000  0.00  0.00           C+0
HETATM  148  C   UNK     0      35.285 -29.614   0.000  0.00  0.00           C+0
HETATM  149  C   UNK     0      40.222 -25.855   0.000  0.00  0.00           C+0
HETATM  150  C   UNK     0      36.623 -30.388   0.000  0.00  0.00           C+0
HETATM  151  C   UNK     0      40.211 -27.392   0.000  0.00  0.00           C+0
HETATM  152  C   UNK     0      36.623 -31.925   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0      41.549 -28.166   0.000  0.00  0.00           C+0
HETATM  154  C   UNK     0      11.884 -15.660   0.000  0.00  0.00           C+0
HETATM  155  O   UNK     0      10.555 -14.892   0.000  0.00  0.00           O+0
HETATM  156  C   UNK     0       9.218 -15.664   0.000  0.00  0.00           C+0
HETATM  157  C   UNK     0       9.218 -17.208   0.000  0.00  0.00           C+0
HETATM  158  C   UNK     0      10.548 -17.976   0.000  0.00  0.00           C+0
HETATM  159  C   UNK     0      11.885 -17.204   0.000  0.00  0.00           C+0
HETATM  160  O   UNK     0      13.229 -17.748   0.000  0.00  0.00           O+0
HETATM  161  O   UNK     0      10.547 -19.530   0.000  0.00  0.00           O+0
HETATM  162  N   UNK     0       7.854 -17.995   0.000  0.00  0.00           N+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13   10                                                  
CONECT    8    3   14                                                       
CONECT    9    4   15   16                                                  
CONECT   10    5    7                                                       
CONECT   11    5   17                                                       
CONECT   12    6   18   19                                                  
CONECT   13    7   20                                                       
CONECT   14    8   21   22   23                                             
CONECT   15    9   24                                                       
CONECT   16    9                                                            
CONECT   17   11   25                                                       
CONECT   18   12   26                                                       
CONECT   19   12                                                            
CONECT   20   13   27                                                       
CONECT   21   14                                                            
CONECT   22   14  154                                                       
CONECT   23   14                                                            
CONECT   24   15   28   29                                                  
CONECT   25   17   30   31                                                  
CONECT   26   18   32   33                                                  
CONECT   27   20   34   35   36                                             
CONECT   28   24   37                                                       
CONECT   29   24   38                                                       
CONECT   30   25   39   40                                                  
CONECT   31   25   41                                                       
CONECT   32   26   42                                                       
CONECT   33   26   43                                                       
CONECT   34   27   44                                                       
CONECT   35   27   45                                                       
CONECT   36   27   46   47                                                  
CONECT   37   28   48   49                                                  
CONECT   38   29   50                                                       
CONECT   39   30   51   52                                                  
CONECT   40   30                                                            
CONECT   41   31   53   51                                                  
CONECT   42   32   54   55                                                  
CONECT   43   33   56                                                       
CONECT   44   34   57   58                                                  
CONECT   45   35   59   58                                                  
CONECT   46   36                                                            
CONECT   47   36                                                            
CONECT   48   37   60                                                       
CONECT   49   37                                                            
CONECT   50   38   61                                                       
CONECT   51   39   62   41                                                  
CONECT   52   39   63                                                       
CONECT   53   41   64                                                       
CONECT   54   42   65                                                       
CONECT   55   42                                                            
CONECT   56   43   66                                                       
CONECT   57   44   67                                                       
CONECT   58   44   68   45                                                  
CONECT   59   45   69   70                                                  
CONECT   60   48   71                                                       
CONECT   61   50   72                                                       
CONECT   62   51   73                                                       
CONECT   63   52   74   75                                                  
CONECT   64   53   76   77   78                                             
CONECT   65   54   79                                                       
CONECT   66   56   80                                                       
CONECT   67   57   81   82   83                                             
CONECT   68   58                                                            
CONECT   69   59   84                                                       
CONECT   70   59                                                            
CONECT   71   60   85                                                       
CONECT   72   61   86                                                       
CONECT   73   62   87   88                                                  
CONECT   74   63   89                                                       
CONECT   75   63                                                            
CONECT   76   64                                                            
CONECT   77   64                                                            
CONECT   78   64                                                            
CONECT   79   65   90                                                       
CONECT   80   66   91                                                       
CONECT   81   67   92                                                       
CONECT   82   67   93                                                       
CONECT   83   67   94   95                                                  
CONECT   84   69                                                            
CONECT   85   71   96                                                       
CONECT   86   72   97                                                       
CONECT   87   73   98                                                       
CONECT   88   73                                                            
CONECT   89   74   99  100                                                  
CONECT   90   79  101                                                       
CONECT   91   80  102                                                       
CONECT   92   81  103  104                                                  
CONECT   93   82  105  103                                                  
CONECT   94   83                                                            
CONECT   95   83                                                            
CONECT   96   85  106                                                       
CONECT   97   86  107                                                       
CONECT   98   87  108  109                                                  
CONECT   99   89  110                                                       
CONECT  100   89                                                            
CONECT  101   90  111                                                       
CONECT  102   91  112                                                       
CONECT  103   92  113   93                                                  
CONECT  104   92  114  115                                                  
CONECT  105   93                                                            
CONECT  106   96  116                                                       
CONECT  107   97  117                                                       
CONECT  108   98  118                                                       
CONECT  109   98                                                            
CONECT  110   99  119                                                       
CONECT  111  101  120                                                       
CONECT  112  102  121                                                       
CONECT  113  103                                                            
CONECT  114  104  122                                                       
CONECT  115  104                                                            
CONECT  116  106  123                                                       
CONECT  117  107  124                                                       
CONECT  118  108  125                                                       
CONECT  119  110  126                                                       
CONECT  120  111  127                                                       
CONECT  121  112  128                                                       
CONECT  122  114                                                            
CONECT  123  116  129                                                       
CONECT  124  117  130                                                       
CONECT  125  118  131                                                       
CONECT  126  119  132                                                       
CONECT  127  120  133                                                       
CONECT  128  121  134                                                       
CONECT  129  123  135                                                       
CONECT  130  124                                                            
CONECT  131  125  136                                                       
CONECT  132  126  137                                                       
CONECT  133  127  138                                                       
CONECT  134  128                                                            
CONECT  135  129  139                                                       
CONECT  136  131  140                                                       
CONECT  137  132  141                                                       
CONECT  138  133  142                                                       
CONECT  139  135  143                                                       
CONECT  140  136  144                                                       
CONECT  141  137  145                                                       
CONECT  142  138                                                            
CONECT  143  139  146                                                       
CONECT  144  140  147                                                       
CONECT  145  141  148                                                       
CONECT  146  143                                                            
CONECT  147  144  149                                                       
CONECT  148  145  150                                                       
CONECT  149  147  151                                                       
CONECT  150  148  152                                                       
CONECT  151  149  153                                                       
CONECT  152  150                                                            
CONECT  153  151                                                            
CONECT  154   22  155  159                                                  
CONECT  155  154  156                                                       
CONECT  156  155  157                                                       
CONECT  157  156  158  162                                                  
CONECT  158  157  159  161                                                  
CONECT  159  158  154  160                                                  
CONECT  160  159                                                            
CONECT  161  158                                                            
CONECT  162  157                                                            
MASTER        0    0    0    0    0    0    0    0  162    0  332    0
END

Synonyms

Value	Source
a-Kdo-(2->4)-a-kdo-(2->6)-[4-p-L-ara4n]-lipid a	Generator
Α-kdo-(2->4)-α-kdo-(2->6)-[4-p-L-ara4n]-lipid a	Generator

Molecular Formula

C₁₁₅H₂₁₁N₃O₄₂P₂

Average Mass

2369.88

Monoisotopic Mass

2368.394241842

IUPAC Name

(2R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6R)-3-[({[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxane-2-carboxylic acid

Traditional Name

(2R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6R)-3-({[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy(hydroxy)phosphoryl}oxy)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[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@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C115H211N3O42P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(129)150-83(66-60-54-48-42-35-29-23-17-11-5)72-96(131)154-108-98(118-92(127)71-82(65-59-53-47-41-34-28-22-16-10-4)149-93(128)67-61-55-49-43-36-30-24-18-12-6)109(147-78-89-102(135)107(153-95(130)70-81(122)64-58-52-46-40-33-27-21-15-9-3)97(110(151-89)159-161(141,142)143)117-91(126)69-80(121)63-57-51-45-39-32-26-20-14-8-2)152-90(106(108)158-162(144,145)160-111-103(136)99(132)84(116)77-146-111)79-148-114(112(137)138)74-88(101(134)105(156-114)87(125)76-120)155-115(113(139)140)73-85(123)100(133)104(157-115)86(124)75-119/h80-90,97-111,119-125,132-136H,7-79,116H2,1-6H3,(H,117,126)(H,118,127)(H,137,138)(H,139,140)(H,144,145)(H2,141,142,143)/t80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,114-,115-/m1/s1

InChI Key

LXMYMRJTVHRJDS-QKIYZXJESA-N

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
Acylaminosugar
Saccharolipid
Hexose phosphate
N-acyl-alpha-hexosamine
C-glucuronide
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Ketal
Fatty acid ester
Dialkyl phosphate
Monoalkyl phosphate
Fatty amide
Fatty acyl
Hydroxy acid
N-acyl-amine
Alkyl phosphate
Pyran
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Amino acid or derivatives
Secondary alcohol
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Carboxylic acid ester
1,2-aminoalcohol
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Carboxylic acid
Oxacycle
Primary amine
Carbonyl group
Organic nitrogen compound
Primary aliphatic amine
Alcohol
Amine
Primary alcohol
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
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	0.039 g/L	ALOGPS
logP	1.28	ALOGPS
logP	18.11	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	0.98	ChemAxon
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	703.14 Å²	ChemAxon
Rotatable Bond Count	100	ChemAxon
Refractivity	591.43 m³·mol⁻¹	ChemAxon
Polarizability	263.02 Å³	ChemAxon
Number of Rings	5	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	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	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

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 feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

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

C19890

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

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[4-P-L-Ara4N]-lipid A (MMDBc0031958)

MOL for #<Metabolite:0x00007fdb5bb2a4b0>

3D MOL for #<Metabolite:0x00007fdb5bb2a4b0>

3D SDF for #<Metabolite:0x00007fdb5bb2a4b0>

3D-SDF for #<Metabolite:0x00007fdb5bb2a4b0>

PDB for #<Metabolite:0x00007fdb5bb2a4b0>

3D PDB for #<Metabolite:0x00007fdb5bb2a4b0>

SMILES for #<Metabolite:0x00007fdb5bb2a4b0>

INCHI for #<Metabolite:0x00007fdb5bb2a4b0>

Structure for #<Metabolite:0x00007fdb5bb2a4b0>

3D Structure for #<Metabolite:0x00007fdb5bb2a4b0>