MiMeDB: Showing metabocard for Lauroyl-KDO2-lipid IV(A) (MMDBc0031905)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:54:22 UTC

Update Date

2022-08-31 18:25:56 UTC

Metabolite ID

MMDBc0031905

Metabolite Identification

Common Name

Lauroyl-KDO2-lipid IV(A)

Description

A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional dodecanoyl group

Structure

MOL SDF PDB SMILES InChI

      
  Mrv1533005211517272D          

160163  0  0  0  0            999 V2000
    5.6146   -6.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575   -5.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4575   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780   -7.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -7.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -7.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6337   -5.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6337   -1.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364   -7.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196   -7.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -7.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2598   -5.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1837   -1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647   -6.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -6.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909   -8.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4360   -4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3599   -1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231   -5.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -6.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -8.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0621   -4.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9099   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514   -5.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -5.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -7.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2383   -4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0861   -0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -4.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -5.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -6.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8644   -3.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6362    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381   -3.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947   -4.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -6.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405   -3.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8123    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -3.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2192   -5.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667   -2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3624    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -3.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -4.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428   -2.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -1.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4665    5.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0643    4.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6451   -1.8674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2648    1.4695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6496    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1899    4.8787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2751    3.8654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2557    5.7955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0520    0.4705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

      
  Mrv1533005211517272D          

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 90158  1  6  0  0  0
 91159  1  6  0  0  0
 92160  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031905

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(O)[C@]([H])(O3)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OC(=O)C[C@]([H])(O)CCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1

> <INCHI_KEY>
JVUUYJGQIVCMIU-ZODGSCPMSA-N

> <FORMULA>
C96H176N2O38P2

> <MOLECULAR_WEIGHT>
2028.388

> <EXACT_MASS>
2027.137633231

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_ATOM_COUNT>
314

> <JCHEM_AVERAGE_POLARIZABILITY>
225.4387728045616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}-5-hydroxyoxan-4-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
16.609853761333326

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.1879598440188257

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5457421974376562

> <JCHEM_POLAR_SURFACE_AREA>
639.3400000000004

> <JCHEM_REFRACTIVITY>
500.24749999999943

> <JCHEM_ROTATABLE_BOND_COUNT>
84

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}-5-hydroxyoxan-4-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-MAY-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAY-15         0                                  
HETATM    1  C   UNK     0      10.481 -12.931   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.387 -10.842   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.387  -3.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.412 -14.605   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.439 -14.605   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.641 -14.222   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.850 -10.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.850  -3.301   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.215 -13.637   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.637 -13.637   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.103 -14.140   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.152  -9.387   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -19.010  -2.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.454 -12.116   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.397 -12.116   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.263 -15.431   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.614  -9.305   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -17.472  -2.092   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.256 -11.148   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.960 -11.563   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.725 -15.349   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.916  -7.932   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.632  -0.801   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.496  -9.627   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.720 -10.042   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.027 -13.976   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.378  -7.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -15.094  -0.883   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.298  -8.659   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.283  -9.488   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.867 -12.685   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.680  -6.477   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.254   0.407   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.538  -7.137   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.043  -7.967   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.169 -11.313   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.142  -6.395   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.716   0.325   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.340  -6.169   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.606  -7.414   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.009 -10.022   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.445  -5.023   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.876   1.616   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.580  -4.648   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.367  -5.893   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.311  -8.649   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.907  -4.941   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.339   1.534   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.382  -3.680   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.070  -5.340   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.151  -7.358   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.209  -3.568   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.499   2.825   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.621  -2.159   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.310  -3.818   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.293  -4.695   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.973  -2.113   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.121   4.034   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.663   0.330   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.262  13.693   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.737  10.369   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.238   8.504   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.587   7.664   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.266   2.251   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.012   7.660   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.453  -5.985   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.671  -3.486   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -7.961   2.743   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.424  -1.191   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.679  13.090   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.821   9.107   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       6.114   7.215   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.211  10.818   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       1.964   0.878   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -0.828   6.369   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.393  -3.943   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -3.466   1.298   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -2.747  -3.265   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       6.638  -1.410   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -5.583   3.952   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       3.360  -1.867   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -2.507   3.788   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       8.866  11.561   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       5.336   9.767   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       3.501   0.796   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       7.635  10.636   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       4.988   8.267   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -2.365   6.451   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       4.199  -0.576   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -3.205   5.161   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -0.970   3.706   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       1.822  -1.785   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       0.973   9.472   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       5.334  14.140   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       2.390   8.869   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       6.032  12.767   0.000  0.00  0.00           C+0
HETATM   97  N   UNK     0       4.057  -3.240   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0      -3.705   2.820   0.000  0.00  0.00           N+0
HETATM   99  O   UNK     0      10.469   9.430   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       8.712   6.613   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       3.916  -5.903   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       7.831  -4.777   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      -7.263   1.370   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       9.910  14.016   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       6.590   8.181   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       5.766   5.715   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       6.435  -2.031   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -2.029   0.745   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      -3.945  -4.233   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       5.595  -3.322   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      -4.885   2.579   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      10.283  10.958   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0       6.809  10.216   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0       4.341   2.087   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       0.786  11.001   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      -0.258   8.546   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0       3.796  14.222   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       6.174  15.431   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      -0.933   8.275   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      -3.514   9.955   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      -1.384  10.406   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0       3.053  -3.751   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0       0.307  -5.147   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0       2.378  -5.821   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      -0.272   2.333   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0       1.550   7.578   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      -2.987  -1.744   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       1.124  -0.412   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      -0.130   4.997   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0       5.737  -0.658   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      -4.743   5.243   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0       4.558  12.318   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0       3.515   7.818   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0       6.218  11.239   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0      -3.063   7.824   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0       0.982  -3.076   0.000  0.00  0.00           O+0
HETATM  137  P   UNK     0      -2.224   9.115   0.000  0.00  0.00           P+0
HETATM  138  P   UNK     0       1.680  -4.449   0.000  0.00  0.00           P+0
HETATM  139  H   UNK     0       6.991  -6.067   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0       9.511  -2.195   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0      -8.659   4.116   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0      -5.861  -0.637   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0      10.096  12.487   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0       9.052  10.033   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0       4.640   6.766   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0       5.684  11.267   0.000  0.00  0.00           H+0
HETATM  147  H   UNK     0       2.804   2.169   0.000  0.00  0.00           H+0
HETATM  148  H   UNK     0      -1.526   7.742   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0       4.897  -1.949   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0      -2.033   2.323   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0       7.449  12.164   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0       6.461   8.716   0.000  0.00  0.00           H+0
HETATM  153  H   UNK     0       5.039   0.714   0.000  0.00  0.00           H+0
HETATM  154  H   UNK     0       6.911   9.277   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0       3.863   9.318   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0      -3.903   6.533   0.000  0.00  0.00           H+0
HETATM  157  H   UNK     0       2.662  -0.494   0.000  0.00  0.00           H+0
HETATM  158  H   UNK     0      -1.668   5.079   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0       0.568   3.624   0.000  0.00  0.00           H+0
HETATM  160  H   UNK     0       2.520  -3.158   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5   10                                                            
CONECT    6    1   11                                                       
CONECT    7    2   12                                                       
CONECT    8    3   13                                                       
CONECT    9    4   14                                                       
CONECT   10    5   15                                                       
CONECT   11    6   16                                                       
CONECT   12    7   17                                                       
CONECT   13    8   18                                                       
CONECT   14    9   19                                                       
CONECT   15   10   20                                                       
CONECT   16   11   21                                                       
CONECT   17   12   22                                                       
CONECT   18   13   23                                                       
CONECT   19   14   24                                                       
CONECT   20   15   25                                                       
CONECT   21   16   26                                                       
CONECT   22   17   27                                                       
CONECT   23   18   28                                                       
CONECT   24   19   29                                                       
CONECT   25   20   30                                                       
CONECT   26   21   31                                                       
CONECT   27   22   32                                                       
CONECT   28   23   33                                                       
CONECT   29   24   34                                                       
CONECT   30   25   35                                                       
CONECT   31   26   36                                                       
CONECT   32   27   37                                                       
CONECT   33   28   38                                                       
CONECT   34   29   39                                                       
CONECT   35   30   40                                                       
CONECT   36   31   41                                                       
CONECT   37   32   42                                                       
CONECT   38   33   43                                                       
CONECT   39   34   44                                                       
CONECT   40   35   45                                                       
CONECT   41   36   46                                                       
CONECT   42   37   47                                                       
CONECT   43   38   48                                                       
CONECT   44   39   49                                                       
CONECT   45   40   50                                                       
CONECT   46   41   51                                                       
CONECT   47   42   52                                                       
CONECT   48   43   53                                                       
CONECT   49   44   54                                                       
CONECT   50   45   55                                                       
CONECT   51   46   66                                                       
CONECT   52   47   67                                                       
CONECT   53   48   68                                                       
CONECT   54   49   69                                                       
CONECT   55   50   78                                                       
CONECT   56   66   76                                                       
CONECT   57   67   79                                                       
CONECT   58   68   80                                                       
CONECT   59   69   77                                                       
CONECT   60   70   96                                                       
CONECT   61   73   95                                                       
CONECT   62   71   99                                                       
CONECT   63   72  100                                                       
CONECT   64   74  125                                                       
CONECT   65   75  126                                                       
CONECT   66   51   56  101  139                                             
CONECT   67   52   57  102  140                                             
CONECT   68   53   58  103  141                                             
CONECT   69   54   59  127  142                                             
CONECT   70   60   83  104  143                                             
CONECT   71   62   86  105  144                                             
CONECT   72   63   87  106  145                                             
CONECT   73   61   84  132  146                                             
CONECT   74   64   85  128  147                                             
CONECT   75   65   88  129  148                                             
CONECT   76   56   97  107                                                  
CONECT   77   59   98  108                                                  
CONECT   78   55  109  127                                                  
CONECT   79   57  110  130                                                  
CONECT   80   58  111  131                                                  
CONECT   81   89   92   97  149                                             
CONECT   82   90   91   98  150                                             
CONECT   83   70   86  112  151                                             
CONECT   84   73   87  113  152                                             
CONECT   85   74   89  114  153                                             
CONECT   86   71   83  134  154                                             
CONECT   87   72   84  133  155                                             
CONECT   88   75   90  135  156                                             
CONECT   89   81   85  130  157                                             
CONECT   90   82   88  131  158                                             
CONECT   91   82  125  129  159                                             
CONECT   92   81  128  136  160                                             
CONECT   93   95  115  116                                                  
CONECT   94   96  117  118                                                  
CONECT   95   61   93  126  133                                             
CONECT   96   60   94  132  134                                             
CONECT   97   76   81                                                       
CONECT   98   77   82                                                       
CONECT   99   62                                                            
CONECT  100   63                                                            
CONECT  101   66                                                            
CONECT  102   67                                                            
CONECT  103   68                                                            
CONECT  104   70                                                            
CONECT  105   71                                                            
CONECT  106   72                                                            
CONECT  107   76                                                            
CONECT  108   77                                                            
CONECT  109   78                                                            
CONECT  110   79                                                            
CONECT  111   80                                                            
CONECT  112   83                                                            
CONECT  113   84                                                            
CONECT  114   85                                                            
CONECT  115   93                                                            
CONECT  116   93                                                            
CONECT  117   94                                                            
CONECT  118   94                                                            
CONECT  119  137                                                            
CONECT  120  137                                                            
CONECT  121  137                                                            
CONECT  122  138                                                            
CONECT  123  138                                                            
CONECT  124  138                                                            
CONECT  125   64   91                                                       
CONECT  126   65   95                                                       
CONECT  127   69   78                                                       
CONECT  128   74   92                                                       
CONECT  129   75   91                                                       
CONECT  130   79   89                                                       
CONECT  131   80   90                                                       
CONECT  132   73   96                                                       
CONECT  133   87   95                                                       
CONECT  134   86   96                                                       
CONECT  135   88  137                                                       
CONECT  136   92  138                                                       
CONECT  137  119  120  121  135                                             
CONECT  138  122  123  124  136                                             
CONECT  139   66                                                            
CONECT  140   67                                                            
CONECT  141   68                                                            
CONECT  142   69                                                            
CONECT  143   70                                                            
CONECT  144   71                                                            
CONECT  145   72                                                            
CONECT  146   73                                                            
CONECT  147   74                                                            
CONECT  148   75                                                            
CONECT  149   81                                                            
CONECT  150   82                                                            
CONECT  151   83                                                            
CONECT  152   84                                                            
CONECT  153   85                                                            
CONECT  154   86                                                            
CONECT  155   87                                                            
CONECT  156   88                                                            
CONECT  157   89                                                            
CONECT  158   90                                                            
CONECT  159   91                                                            
CONECT  160   92                                                            
MASTER        0    0    0    0    0    0    0    0  160    0  326    0
END

Synonyms

Value	Source
Lauroyl-kdo2-lipid IV(a)	ChEBI
Dodecanoyl-kdo2-lipid IV(a)	Kegg

Molecular Formula

C₉₆H₁₇₆N₂O₃₈P₂

Average Mass

2028.388

Monoisotopic Mass

2027.137633231

IUPAC Name

(2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}-5-hydroxyoxan-4-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(O)[C@]([H])(O3)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OC(=O)C[C@]([H])(O)CCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1

InChI Key

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

lipid As (CHEBI:27422 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.06 g/L	ALOGPS
logP	3.3	ALOGPS
logP	16.61	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	0.55	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	639.34 Å²	ChemAxon
Rotatable Bond Count	84	ChemAxon
Refractivity	500.25 m³·mol⁻¹	ChemAxon
Polarizability	225.44 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

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

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

C06251

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25201427

PDB ID

Not Available

ChEBI ID

27422

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 Lauroyl-KDO2-lipid IV(A) (MMDBc0031905)

MOL for #<Metabolite:0x00005634c2b1b050>

3D MOL for #<Metabolite:0x00005634c2b1b050>

3D SDF for #<Metabolite:0x00005634c2b1b050>

3D-SDF for #<Metabolite:0x00005634c2b1b050>

PDB for #<Metabolite:0x00005634c2b1b050>

3D PDB for #<Metabolite:0x00005634c2b1b050>

SMILES for #<Metabolite:0x00005634c2b1b050>

INCHI for #<Metabolite:0x00005634c2b1b050>

Structure for #<Metabolite:0x00005634c2b1b050>

3D Structure for #<Metabolite:0x00005634c2b1b050>