MiMeDB: Showing metabocard for Heptosyl-KDO2-lipid A (MMDBc0030167)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:56:36 UTC

Update Date

2022-08-31 17:40:21 UTC

Metabolite ID

MMDBc0030167

Metabolite Identification

Common Name

Heptosyl-KDO2-lipid A

Description

Heptosyl-kdo2-lipid a belongs to the class of Hexose Oligosaccharides. These are oligosaccharides in which the saccharide units are hexoses. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv1533005261512022D          

168172  0  0  0  0            999 V2000
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 11144  1  0  0  0  0
144145  1  6  0  0  0
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146147  1  0  0  0  0
147148  1  0  0  0  0
148149  1  6  0  0  0
149150  1  1  0  0  0
149151  1  0  0  0  0
151152  1  0  0  0  0
148153  1  0  0  0  0
153154  1  1  0  0  0
153155  1  0  0  0  0
155156  1  6  0  0  0
155157  1  0  0  0  0
146157  1  0  0  0  0
157158  1  6  0  0  0
 13159  1  6  0  0  0
159160  1  0  0  0  0
159161  2  0  0  0  0
  4162  1  6  0  0  0
162163  1  0  0  0  0
162164  2  0  0  0  0
  2165  1  6  0  0  0
165166  1  6  0  0  0
165167  1  0  0  0  0
167168  1  0  0  0  0
M  CHG  6  26  -1  27  -1 134  -1 135  -1 160  -1 163  -1
M  END


  Mrv1533005261512022D          

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165167  1  0  0  0  0
167168  1  0  0  0  0
M  CHG  6  26  -1  27  -1 134  -1 135  -1 160  -1 163  -1
M  END
> <DATABASE_ID>
MMDBc0030167

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/p-6/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-,112-,113-,116-,117-/m1/s1

> <INCHI_KEY>
HPDZKCJEWNZSML-YOZKHJKSSA-H

> <FORMULA>
C117H208N2O45P2

> <MOLECULAR_WEIGHT>
2424.871

> <EXACT_MASS>
2423.355728081

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_ATOM_COUNT>
374

> <JCHEM_AVERAGE_POLARIZABILITY>
266.29593043797206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-{[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonatooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-4-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
18.601391491999994

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.2848220029577115

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.60068007428863

> <JCHEM_POLAR_SURFACE_AREA>
754.7900000000002

> <JCHEM_REFRACTIVITY>
619.1567000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
102

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-{[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonatooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-4-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-15         0                                  
HETATM    1  H   UNK     0     -16.213  -3.740   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0     -15.400  -5.048   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -14.586  -6.355   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -13.047  -6.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.321  -4.946   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.135  -3.638   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.267  -2.116   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -14.674  -3.689   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -15.488  -2.382   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0     -12.942  -7.841   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -11.273  -8.190   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.281  -7.659   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.898  -8.337   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.471  -6.857   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -9.539  -5.748   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.112  -4.268   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.617  -3.898   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.189  -2.419   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.695  -2.049   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.627  -3.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.132  -2.788   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.705  -1.309   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.210  -0.939   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.275   0.970   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0       0.220   1.340   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      -0.150   2.835   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0       1.715   1.710   0.000  0.00  0.00           O-1
HETATM   28  O   UNK     0       0.590  -0.155   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.142  -2.049   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.353  -1.679   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.928  -2.359   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.423  -3.776   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.916  -2.419   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.491  -3.099   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.986  -4.515   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.478  -3.158   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.546  -4.268   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.041  -3.898   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.109  -5.008   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.604  -4.638   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.671  -5.748   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.166  -5.378   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.234  -6.487   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.729  -6.118   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.797  -7.227   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.292  -6.857   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.569  -3.528   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.498  -4.638   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.993  -4.268   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.421  -2.788   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.061  -5.378   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.556  -5.008   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.983  -3.528   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.624  -6.118   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.119  -5.748   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.187  -6.857   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.681  -6.487   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.749  -7.597   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.244  -7.227   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.312  -8.337   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.807  -7.967   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.875  -9.077   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.370  -8.707   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      18.437  -9.817   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.064  -3.898   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -2.491  -5.378   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -8.257  -1.309   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0      -7.830   0.170   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0      -6.335   0.540   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -5.267  -0.569   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -5.908   2.020   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.413   2.390   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -3.345   1.280   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -1.850   1.650   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -0.783   0.540   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.712   0.910   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       1.780  -0.199   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       3.275   0.170   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       4.343  -0.939   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       5.837  -0.569   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       6.905  -1.679   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       8.400  -1.309   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       8.827   0.170   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -3.986   3.869   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -2.491   4.239   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -1.423   3.130   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -2.064   5.719   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -0.569   6.089   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -0.142   7.568   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       1.353   7.938   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       1.780   9.418   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       3.275   9.788   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       3.702  11.267   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       5.197  11.637   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       5.624  13.117   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       7.119  13.487   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       7.546  14.966   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -9.752  -1.679   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0     -10.820  -0.569   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0     -10.393   0.910   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      -8.898   1.280   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0     -11.461   2.020   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     -11.033   3.499   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0     -12.101   4.609   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -11.674   6.089   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0     -12.742   7.198   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0     -12.315   8.678   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0     -13.383   9.788   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0     -12.956  11.267   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0     -14.023  12.377   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0     -13.596  13.857   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0     -14.664  14.966   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0     -14.237  16.446   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0     -15.305  17.556   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0      -9.539   3.869   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      -9.112   5.349   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0     -10.179   6.459   0.000  0.00  0.00           O+0
HETATM  118  C   UNK     0      -7.617   5.719   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      -7.189   7.198   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      -5.695   7.568   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      -5.267   9.048   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      -3.773   9.418   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      -3.345  10.897   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      -1.850  11.267   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0      -1.423  12.747   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0       0.071  13.117   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0       0.498  14.596   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0       1.993  14.966   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0       2.421  16.446   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0       1.353  17.556   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0     -10.179  -3.158   0.000  0.00  0.00           C+0
HETATM  132  O   UNK     0     -11.674  -3.528   0.000  0.00  0.00           O+0
HETATM  133  P   UNK     0     -12.742  -2.419   0.000  0.00  0.00           P+0
HETATM  134  O   UNK     0     -13.852  -3.486   0.000  0.00  0.00           O-1
HETATM  135  O   UNK     0     -11.632  -1.351   0.000  0.00  0.00           O-1
HETATM  136  O   UNK     0     -13.810  -1.309   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      -8.793  -9.873   0.000  0.00  0.00           O+0
HETATM  138  C   UNK     0     -10.072 -10.732   0.000  0.00  0.00           C+0
HETATM  139  H   UNK     0     -11.350 -11.591   0.000  0.00  0.00           H+0
HETATM  140  C   UNK     0      -9.967 -12.269   0.000  0.00  0.00           C+0
HETATM  141  O   UNK     0     -10.496 -13.715   0.000  0.00  0.00           O+0
HETATM  142  C   UNK     0      -8.584 -12.946   0.000  0.00  0.00           C+0
HETATM  143  O   UNK     0      -7.306 -12.087   0.000  0.00  0.00           O+0
HETATM  144  C   UNK     0     -11.454 -10.055   0.000  0.00  0.00           C+0
HETATM  145  O   UNK     0     -12.733 -10.914   0.000  0.00  0.00           O+0
HETATM  146  C   UNK     0     -12.628 -12.450   0.000  0.00  0.00           C+0
HETATM  147  O   UNK     0     -11.245 -13.128   0.000  0.00  0.00           O+0
HETATM  148  C   UNK     0     -11.140 -14.664   0.000  0.00  0.00           C+0
HETATM  149  C   UNK     0      -9.757 -15.342   0.000  0.00  0.00           C+0
HETATM  150  O   UNK     0      -8.479 -14.483   0.000  0.00  0.00           O+0
HETATM  151  C   UNK     0      -9.653 -16.878   0.000  0.00  0.00           C+0
HETATM  152  O   UNK     0      -8.270 -17.556   0.000  0.00  0.00           O+0
HETATM  153  C   UNK     0     -12.419 -15.523   0.000  0.00  0.00           C+0
HETATM  154  O   UNK     0     -12.314 -17.059   0.000  0.00  0.00           O+0
HETATM  155  C   UNK     0     -13.802 -14.845   0.000  0.00  0.00           C+0
HETATM  156  O   UNK     0     -15.080 -15.704   0.000  0.00  0.00           O+0
HETATM  157  C   UNK     0     -13.906 -13.309   0.000  0.00  0.00           C+0
HETATM  158  O   UNK     0     -15.289 -12.631   0.000  0.00  0.00           O+0
HETATM  159  C   UNK     0      -7.367  -8.501   0.000  0.00  0.00           C+0
HETATM  160  O   UNK     0      -6.459  -7.256   0.000  0.00  0.00           O-1
HETATM  161  O   UNK     0      -6.743  -9.909   0.000  0.00  0.00           O+0
HETATM  162  C   UNK     0     -11.714  -7.077   0.000  0.00  0.00           C+0
HETATM  163  O   UNK     0     -11.717  -8.617   0.000  0.00  0.00           O-1
HETATM  164  O   UNK     0     -10.379  -6.309   0.000  0.00  0.00           O+0
HETATM  165  C   UNK     0     -16.939  -5.099   0.000  0.00  0.00           C+0
HETATM  166  O   UNK     0     -17.664  -6.457   0.000  0.00  0.00           O+0
HETATM  167  C   UNK     0     -17.753  -3.791   0.000  0.00  0.00           C+0
HETATM  168  O   UNK     0     -19.292  -3.842   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8  165                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   10  162                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12  144                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14  137  159                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17  131                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   67                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   65                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   23   30   47                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   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                                                            
CONECT   47   29   48   65                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   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   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63                                                            
CONECT   65   47   21   66                                                  
CONECT   66   65                                                            
CONECT   67   18   68   98                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73   84                                                  
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   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82                                                            
CONECT   84   72   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96                                                            
CONECT   98   67   99  131                                                  
CONECT   99   98  100                                                       
CONECT  100   99  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100  103                                                       
CONECT  103  102  104  115                                                  
CONECT  104  103  105                                                       
CONECT  105  104  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107  109                                                       
CONECT  109  108  110                                                       
CONECT  110  109  111                                                       
CONECT  111  110  112                                                       
CONECT  112  111  113                                                       
CONECT  113  112  114                                                       
CONECT  114  113                                                            
CONECT  115  103  116                                                       
CONECT  116  115  117  118                                                  
CONECT  117  116                                                            
CONECT  118  116  119                                                       
CONECT  119  118  120                                                       
CONECT  120  119  121                                                       
CONECT  121  120  122                                                       
CONECT  122  121  123                                                       
CONECT  123  122  124                                                       
CONECT  124  123  125                                                       
CONECT  125  124  126                                                       
CONECT  126  125  127                                                       
CONECT  127  126  128                                                       
CONECT  128  127  129                                                       
CONECT  129  128  130                                                       
CONECT  130  129                                                            
CONECT  131   98   16  132                                                  
CONECT  132  131  133                                                       
CONECT  133  132  134  135  136                                             
CONECT  134  133                                                            
CONECT  135  133                                                            
CONECT  136  133                                                            
CONECT  137   13  138                                                       
CONECT  138  137  139  140  144                                             
CONECT  139  138                                                            
CONECT  140  138  141  142                                                  
CONECT  141  140                                                            
CONECT  142  140  143                                                       
CONECT  143  142                                                            
CONECT  144  138   11  145                                                  
CONECT  145  144  146                                                       
CONECT  146  145  147  157                                                  
CONECT  147  146  148                                                       
CONECT  148  147  149  153                                                  
CONECT  149  148  150  151                                                  
CONECT  150  149                                                            
CONECT  151  149  152                                                       
CONECT  152  151                                                            
CONECT  153  148  154  155                                                  
CONECT  154  153                                                            
CONECT  155  153  156  157                                                  
CONECT  156  155                                                            
CONECT  157  155  146  158                                                  
CONECT  158  157                                                            
CONECT  159   13  160  161                                                  
CONECT  160  159                                                            
CONECT  161  159                                                            
CONECT  162    4  163  164                                                  
CONECT  163  162                                                            
CONECT  164  162                                                            
CONECT  165    2  166  167                                                  
CONECT  166  165                                                            
CONECT  167  165  168                                                       
CONECT  168  167                                                            
MASTER        0    0    0    0    0    0    0    0  168    0  344    0
END

Synonyms

Value	Source
Heptosyl-(kdo)2-lipid a hexaanion	ChEBI
L-alpha-D-Hep-(1->5)-[alpha-kdo-(2->4)]-alpha-kdo-(2->6)-lipid a	ChEBI
L-alpha-D-Hep-(1->5)-[alpha-kdo-(2->4)]-alpha-kdo-(2->6)-lipid a hexaanion	ChEBI
L-alpha-D-Hep-(1->5)-[alpha-kdo-(2->4)]-alpha-kdo-(2->6)-lipid a(6-)	ChEBI
L-a-D-Hep-(1->5)-[a-kdo-(2->4)]-a-kdo-(2->6)-lipid a	Generator
L-Α-D-hep-(1->5)-[α-kdo-(2->4)]-α-kdo-(2->6)-lipid a	Generator
L-a-D-Hep-(1->5)-[a-kdo-(2->4)]-a-kdo-(2->6)-lipid a hexaanion	Generator
L-Α-D-hep-(1->5)-[α-kdo-(2->4)]-α-kdo-(2->6)-lipid a hexaanion	Generator
L-a-D-Hep-(1->5)-[a-kdo-(2->4)]-a-kdo-(2->6)-lipid a(6-)	Generator
L-Α-D-hep-(1->5)-[α-kdo-(2->4)]-α-kdo-(2->6)-lipid a(6-)	Generator
Heptosyl-(kdo)2-lipid a	ChEBI

Molecular Formula

C₁₁₇H₂₀₈N₂O₄₅P₂

Average Mass

2424.871

Monoisotopic Mass

2423.355728081

IUPAC Name

(2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-{[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonatooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-4-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO

InChI Identifier

InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/p-6/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-,112-,113-,116-,117-/m1/s1

InChI Key

HPDZKCJEWNZSML-YOZKHJKSSA-H

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

lipid A oxoanion (CHEBI:61502 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	4.05	ALOGPS
logP	18.6	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	0.6	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	39	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	754.79 Å²	ChemAxon
Rotatable Bond Count	102	ChemAxon
Refractivity	619.16 m³·mol⁻¹	ChemAxon
Polarizability	266.3 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

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD0-929

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50909852

PDB ID

Not Available

ChEBI ID

61502

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 Heptosyl-KDO2-lipid A (MMDBc0030167)

MOL for #<Metabolite:0x00007fec9d4d91a8>

3D MOL for #<Metabolite:0x00007fec9d4d91a8>

3D SDF for #<Metabolite:0x00007fec9d4d91a8>

3D-SDF for #<Metabolite:0x00007fec9d4d91a8>

PDB for #<Metabolite:0x00007fec9d4d91a8>

3D PDB for #<Metabolite:0x00007fec9d4d91a8>

SMILES for #<Metabolite:0x00007fec9d4d91a8>

INCHI for #<Metabolite:0x00007fec9d4d91a8>

Structure for #<Metabolite:0x00007fec9d4d91a8>

3D Structure for #<Metabolite:0x00007fec9d4d91a8>