MiMeDB: Showing metabocard for L-Ara4N-modified KDO2-Lipid A (MMDBc0030200)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:58:06 UTC

Update Date

2022-08-31 17:40:37 UTC

Metabolite ID

MMDBc0030200

Metabolite Identification

Common Name

L-Ara4N-modified KDO2-Lipid A

Description

L-ara4n-modified kdo2-lipid a is a member of the chemical class known as Hexose Oligosaccharides. These are oligosaccharides in which the saccharide units are hexoses.

Structure

MOL SDF PDB SMILES InChI

Structure #1
  Mrv0541 02241207332D          

171176  0  0  0  0            999 V2000
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M  END

Structure #1
  Mrv0541 02241207332D          

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    4.5136   -3.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -3.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347   -5.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -1.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -4.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -6.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -2.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089   -0.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -4.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -5.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -6.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -3.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607   -9.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -9.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   -4.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -3.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123   -4.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616   -5.2737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924   -3.1402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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149170  1  0  0  0  0
150170  2  0  0  0  0
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152171  2  0  0  0  0
166170  1  0  0  0  0
167171  1  0  0  0  0
168170  1  0  0  0  0
169171  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030200

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(OP(O)(=O)OC2OCC(N)C(O)C2O)C(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)OC(OCC2OC(OP(O)(=O)OC3OCC(N)C(O)C3O)C(N=C(O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)C1N=C(O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C120H220N4O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(135)158-84(66-60-54-48-42-35-29-23-17-11-5)72-98(137)162-112-100(124-94(133)71-83(65-59-53-47-41-34-28-22-16-10-4)157-95(134)67-61-55-49-43-36-30-24-18-12-6)113(160-92(110(112)166-170(149,150)168-115-106(143)101(138)85(121)77-153-115)80-156-119(117(145)146)74-90(104(141)109(164-119)89(131)76-126)163-120(118(147)148)73-87(129)103(140)108(165-120)88(130)75-125)155-79-91-105(142)111(161-97(136)70-82(128)64-58-52-46-40-33-27-21-15-9-3)99(123-93(132)69-81(127)63-57-51-45-39-32-26-20-14-8-2)114(159-91)167-171(151,152)169-116-107(144)102(139)86(122)78-154-116/h81-92,99-116,125-131,138-144H,7-80,121-122H2,1-6H3,(H,123,132)(H,124,133)(H,145,146)(H,147,148)(H,149,150)(H,151,152)

> <INCHI_KEY>
RYVJLJVPSMBXLB-UHFFFAOYSA-N

> <FORMULA>
C120H220N4O45P2

> <MOLECULAR_WEIGHT>
2500.9781

> <EXACT_MASS>
2499.452484074

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
279.1831344332334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
17.069820300125336

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.6004843205421047

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0502107963111689

> <JCHEM_PKA_STRONGEST_BASIC>
9.094065471283814

> <JCHEM_POLAR_SURFACE_AREA>
774.8300000000006

> <JCHEM_REFRACTIVITY>
620.3157000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
102

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -22.233   7.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.108 -25.554   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.659 -29.905   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.535   5.496   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.615   7.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.495 -11.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.747 -24.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.765 -28.651   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.896   4.095   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.509   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.601 -10.287   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -19.806   6.307   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.852 -22.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.403 -27.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.363   3.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.870   4.759   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.068 -10.434   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.912   5.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.491 -21.497   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.509 -25.996   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.725   2.546   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.338   4.611   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.174  -9.180   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.379   5.201   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.597 -20.243   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.148 -24.595   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.192   2.399   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.699   3.210   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.641  -9.328   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.485   3.947   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.236 -18.842   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.254 -23.341   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.553   0.997   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.166   3.062   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.747  -8.074   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.952   4.095   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.057   2.841   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.342 -17.588   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.892 -21.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.020   0.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.527   1.661   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.214  -8.222   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.525   2.989   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.980 -16.187   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.998 -20.686   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.381  -0.551   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.006   1.513   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.320  -6.968   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.630   1.735   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.086 -14.933   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.637 -19.285   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.848  -0.699   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.644   0.112   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.787  -7.116   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.098   1.882   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.725 -13.532   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.743 -18.031   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.210  -2.100   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.177  -0.035   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.121  -6.474   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -9.203   0.629   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.830 -12.278   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.381 -16.630   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.677  -2.248   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.816  -1.437   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.588  -6.621   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -7.670   0.776   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       9.575  -9.623   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.126 -13.974   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.505  -3.797   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.988  -2.985   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -5.423 -20.306   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -5.045 -14.704   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       0.016 -19.189   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.507 -14.763   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -11.959 -10.355   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       9.105  -1.007   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       1.016  -9.107   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -4.221 -10.951   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      10.469 -10.877   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       5.487 -15.376   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       2.038  -3.649   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -4.349  -1.584   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -11.811 -11.888   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      10.506  -1.646   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -4.154 -21.178   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -1.253 -18.317   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -0.573 -15.861   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -4.634 -16.188   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       2.549  -8.959   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -3.583  -9.549   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       8.042  -9.771   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -0.133  -5.198   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       4.465  -4.755   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -6.776  -0.478   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       5.232 -12.721   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -4.094  -4.239   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       5.615  -8.664   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      -2.305  -6.747   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0     -10.410 -12.527   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      10.654  -3.179   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      -2.764 -20.515   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -3.143 -16.574   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       3.443 -10.213   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      -9.156 -11.633   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0       9.400  -4.073   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      -2.643 -18.980   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      -2.063 -15.475   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      -4.477  -8.295   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0       4.976 -10.066   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      -3.838  -6.894   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      -1.411  -8.001   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0       4.721  -7.410   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      -9.303 -10.100   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0       7.999  -3.434   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      -5.235 -12.733   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      -6.835 -18.918   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      -3.966 -13.606   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      -5.302 -18.770   0.000  0.00  0.00           C+0
HETATM  121  N   UNK     0     -13.065 -12.782   0.000  0.00  0.00           N+0
HETATM  122  N   UNK     0      11.760  -0.752   0.000  0.00  0.00           N+0
HETATM  123  N   UNK     0       7.148  -8.517   0.000  0.00  0.00           N+0
HETATM  124  N   UNK     0      -1.666  -5.345   0.000  0.00  0.00           N+0
HETATM  125  O   UNK     0      -0.105 -20.724   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0       1.998 -15.148   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      12.002 -10.729   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       3.954 -15.523   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      -4.274 -22.713   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0      -1.132 -16.782   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      -0.161 -17.345   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0       7.403 -11.172   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0       0.761  -6.452   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0       5.104  -3.354   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0      -7.415  -1.879   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0       3.699 -12.868   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      -2.561  -4.092   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0     -10.262 -14.060   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0      12.055  -3.818   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0      -1.494 -21.388   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0      -2.731 -18.058   0.000  0.00  0.00           O+0
HETATM  142  O   UNK     0       2.805 -11.614   0.000  0.00  0.00           O+0
HETATM  143  O   UNK     0      -7.755 -12.271   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0       9.547  -5.606   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0      -6.625 -13.396   0.000  0.00  0.00           O+0
HETATM  146  O   UNK     0      -5.114 -11.198   0.000  0.00  0.00           O+0
HETATM  147  O   UNK     0      -7.729 -17.664   0.000  0.00  0.00           O+0
HETATM  148  O   UNK     0      -7.473 -20.319   0.000  0.00  0.00           O+0
HETATM  149  O   UNK     0      -7.287 -11.246   0.000  0.00  0.00           O+0
HETATM  150  O   UNK     0      -5.247 -10.483   0.000  0.00  0.00           O+0
HETATM  151  O   UNK     0       8.425  -5.714   0.000  0.00  0.00           O+0
HETATM  152  O   UNK     0       7.040  -7.395   0.000  0.00  0.00           O+0
HETATM  153  O   UNK     0     -10.705  -9.461   0.000  0.00  0.00           O+0
HETATM  154  O   UNK     0       7.851  -1.902   0.000  0.00  0.00           O+0
HETATM  155  O   UNK     0       0.122  -7.853   0.000  0.00  0.00           O+0
HETATM  156  O   UNK     0      -3.327 -12.204   0.000  0.00  0.00           O+0
HETATM  157  O   UNK     0       2.932  -4.903   0.000  0.00  0.00           O+0
HETATM  158  O   UNK     0      -5.243  -0.330   0.000  0.00  0.00           O+0
HETATM  159  O   UNK     0       3.188  -7.558   0.000  0.00  0.00           O+0
HETATM  160  O   UNK     0      -2.050  -9.402   0.000  0.00  0.00           O+0
HETATM  161  O   UNK     0       5.870 -11.319   0.000  0.00  0.00           O+0
HETATM  162  O   UNK     0      -4.732  -5.641   0.000  0.00  0.00           O+0
HETATM  163  O   UNK     0      -5.713 -17.286   0.000  0.00  0.00           O+0
HETATM  164  O   UNK     0      -2.475 -13.991   0.000  0.00  0.00           O+0
HETATM  165  O   UNK     0      -3.912 -18.108   0.000  0.00  0.00           O+0
HETATM  166  O   UNK     0      -6.010  -8.443   0.000  0.00  0.00           O+0
HETATM  167  O   UNK     0       5.360  -6.009   0.000  0.00  0.00           O+0
HETATM  168  O   UNK     0      -8.050  -9.206   0.000  0.00  0.00           O+0
HETATM  169  O   UNK     0       6.745  -4.329   0.000  0.00  0.00           O+0
HETATM  170  P   UNK     0      -6.648  -9.844   0.000  0.00  0.00           P+0
HETATM  171  P   UNK     0       6.892  -5.862   0.000  0.00  0.00           P+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6   12                                                            
CONECT    7    1   13                                                       
CONECT    8    2   14                                                       
CONECT    9    3   15                                                       
CONECT   10    4   16                                                       
CONECT   11    5   17                                                       
CONECT   12    6   18                                                       
CONECT   13    7   19                                                       
CONECT   14    8   20                                                       
CONECT   15    9   21                                                       
CONECT   16   10   22                                                       
CONECT   17   11   23                                                       
CONECT   18   12   24                                                       
CONECT   19   13   25                                                       
CONECT   20   14   26                                                       
CONECT   21   15   27                                                       
CONECT   22   16   28                                                       
CONECT   23   17   29                                                       
CONECT   24   18   30                                                       
CONECT   25   19   31                                                       
CONECT   26   20   32                                                       
CONECT   27   21   33                                                       
CONECT   28   22   34                                                       
CONECT   29   23   35                                                       
CONECT   30   24   36                                                       
CONECT   31   25   37                                                       
CONECT   32   26   39                                                       
CONECT   33   27   40                                                       
CONECT   34   28   41                                                       
CONECT   35   29   42                                                       
CONECT   36   30   43                                                       
CONECT   37   31   38                                                       
CONECT   38   37   44                                                       
CONECT   39   32   45                                                       
CONECT   40   33   46                                                       
CONECT   41   34   47                                                       
CONECT   42   35   48                                                       
CONECT   43   36   49                                                       
CONECT   44   38   50                                                       
CONECT   45   39   51                                                       
CONECT   46   40   52                                                       
CONECT   47   41   53                                                       
CONECT   48   42   54                                                       
CONECT   49   43   55                                                       
CONECT   50   44   56                                                       
CONECT   51   45   57                                                       
CONECT   52   46   58                                                       
CONECT   53   47   59                                                       
CONECT   54   48   60                                                       
CONECT   55   49   61                                                       
CONECT   56   50   62                                                       
CONECT   57   51   63                                                       
CONECT   58   52   64                                                       
CONECT   59   53   65                                                       
CONECT   60   54   66                                                       
CONECT   61   55   67                                                       
CONECT   62   56   68                                                       
CONECT   63   57   81                                                       
CONECT   64   58   82                                                       
CONECT   65   59   83                                                       
CONECT   66   60   84                                                       
CONECT   67   61   95                                                       
CONECT   68   62   96                                                       
CONECT   69   81   93                                                       
CONECT   70   82   97                                                       
CONECT   71   83   94                                                       
CONECT   72   84   98                                                       
CONECT   73   87  120                                                       
CONECT   74   90  119                                                       
CONECT   75   88  125                                                       
CONECT   76   89  126                                                       
CONECT   77   85  153                                                       
CONECT   78   86  154                                                       
CONECT   79   91  155                                                       
CONECT   80   92  156                                                       
CONECT   81   63   69  127                                                  
CONECT   82   64   70  128                                                  
CONECT   83   65   71  157                                                  
CONECT   84   66   72  158                                                  
CONECT   85   77  101  121                                                  
CONECT   86   78  102  122                                                  
CONECT   87   73  103  129                                                  
CONECT   88   75  108  130                                                  
CONECT   89   76  109  131                                                  
CONECT   90   74  104  163                                                  
CONECT   91   79  105  159                                                  
CONECT   92   80  110  160                                                  
CONECT   93   69  123  132                                                  
CONECT   94   71  124  133                                                  
CONECT   95   67  134  157                                                  
CONECT   96   68  135  158                                                  
CONECT   97   70  136  161                                                  
CONECT   98   72  137  162                                                  
CONECT   99  111  114  123                                                  
CONECT  100  112  113  124                                                  
CONECT  101   85  106  138                                                  
CONECT  102   86  107  139                                                  
CONECT  103   87  108  140                                                  
CONECT  104   90  109  141                                                  
CONECT  105   91  111  142                                                  
CONECT  106  101  115  143                                                  
CONECT  107  102  116  144                                                  
CONECT  108   88  103  165                                                  
CONECT  109   89  104  164                                                  
CONECT  110   92  112  166                                                  
CONECT  111   99  105  161                                                  
CONECT  112  100  110  162                                                  
CONECT  113  100  155  160                                                  
CONECT  114   99  159  167                                                  
CONECT  115  106  153  168                                                  
CONECT  116  107  154  169                                                  
CONECT  117  119  145  146                                                  
CONECT  118  120  147  148                                                  
CONECT  119   74  117  156  164                                             
CONECT  120   73  118  163  165                                             
CONECT  121   85                                                            
CONECT  122   86                                                            
CONECT  123   93   99                                                       
CONECT  124   94  100                                                       
CONECT  125   75                                                            
CONECT  126   76                                                            
CONECT  127   81                                                            
CONECT  128   82                                                            
CONECT  129   87                                                            
CONECT  130   88                                                            
CONECT  131   89                                                            
CONECT  132   93                                                            
CONECT  133   94                                                            
CONECT  134   95                                                            
CONECT  135   96                                                            
CONECT  136   97                                                            
CONECT  137   98                                                            
CONECT  138  101                                                            
CONECT  139  102                                                            
CONECT  140  103                                                            
CONECT  141  104                                                            
CONECT  142  105                                                            
CONECT  143  106                                                            
CONECT  144  107                                                            
CONECT  145  117                                                            
CONECT  146  117                                                            
CONECT  147  118                                                            
CONECT  148  118                                                            
CONECT  149  170                                                            
CONECT  150  170                                                            
CONECT  151  171                                                            
CONECT  152  171                                                            
CONECT  153   77  115                                                       
CONECT  154   78  116                                                       
CONECT  155   79  113                                                       
CONECT  156   80  119                                                       
CONECT  157   83   95                                                       
CONECT  158   84   96                                                       
CONECT  159   91  114                                                       
CONECT  160   92  113                                                       
CONECT  161   97  111                                                       
CONECT  162   98  112                                                       
CONECT  163   90  120                                                       
CONECT  164  109  119                                                       
CONECT  165  108  120                                                       
CONECT  166  110  170                                                       
CONECT  167  114  171                                                       
CONECT  168  115  170                                                       
CONECT  169  116  171                                                       
CONECT  170  149  150  166  168                                             
CONECT  171  151  152  167  169                                             
MASTER        0    0    0    0    0    0    0    0  171    0  352    0
END

Synonyms

Not Available

Molecular Formula

C₁₂₀H₂₂₀N₄O₄₅P₂

Average Mass

2500.9781

Monoisotopic Mass

2499.452484074

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(OP(O)(=O)OC2OCC(N)C(O)C2O)C(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)OC(OCC2OC(OP(O)(=O)OC3OCC(N)C(O)C3O)C(N=C(O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)C1N=C(O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C120H220N4O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(135)158-84(66-60-54-48-42-35-29-23-17-11-5)72-98(137)162-112-100(124-94(133)71-83(65-59-53-47-41-34-28-22-16-10-4)157-95(134)67-61-55-49-43-36-30-24-18-12-6)113(160-92(110(112)166-170(149,150)168-115-106(143)101(138)85(121)77-153-115)80-156-119(117(145)146)74-90(104(141)109(164-119)89(131)76-126)163-120(118(147)148)73-87(129)103(140)108(165-120)88(130)75-125)155-79-91-105(142)111(161-97(136)70-82(128)64-58-52-46-40-33-27-21-15-9-3)99(123-93(132)69-81(127)63-57-51-45-39-32-26-20-14-8-2)114(159-91)167-171(151,152)169-116-107(144)102(139)86(122)78-154-116/h81-92,99-116,125-131,138-144H,7-80,121-122H2,1-6H3,(H,123,132)(H,124,133)(H,145,146)(H,147,148)(H,149,150)(H,151,152)

InChI Key

RYVJLJVPSMBXLB-UHFFFAOYSA-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
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	0.076 g/L	ALOGPS
logP	0.62	ALOGPS
logP	17.07	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	1.05	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	774.83 Å²	ChemAxon
Rotatable Bond Count	102	ChemAxon
Refractivity	620.32 m³·mol⁻¹	ChemAxon
Polarizability	279.18 Å³	ChemAxon
Number of Rings	6	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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0019255	4-Amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate	L-Ara4N-modified KDO2-Lipid A	Undecaprenyl phosphate-alpha-4-amino-4-deoxy-L-arabinose arabinosyl transferase	Transfer of the L-Ara4N moiety	PathBank	31602464

Health Effects and Bioactivity

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

Microbial Sources

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

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

656478

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for L-Ara4N-modified KDO2-Lipid A (MMDBc0030200)

MOL for #<Metabolite:0x00007fa4b43c74f8>

3D MOL for #<Metabolite:0x00007fa4b43c74f8>

3D SDF for #<Metabolite:0x00007fa4b43c74f8>

3D-SDF for #<Metabolite:0x00007fa4b43c74f8>

PDB for #<Metabolite:0x00007fa4b43c74f8>

3D PDB for #<Metabolite:0x00007fa4b43c74f8>

SMILES for #<Metabolite:0x00007fa4b43c74f8>

INCHI for #<Metabolite:0x00007fa4b43c74f8>

Structure for #<Metabolite:0x00007fa4b43c74f8>

3D Structure for #<Metabolite:0x00007fa4b43c74f8>