MiMeDB: Showing metabocard for alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA (MMDBc0055714)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:03:05 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055714

Metabolite Identification

Common Name

alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA

Description

(KDO)2-lipid IVA(6-) 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. Based on a literature review very few articles have been published on (KDO)2-lipid IVA(6-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222032D          

147150  0  0  1  0            999 V2000
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   21.4341  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7197  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2685   -1.0240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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125111  1  0  0  0  0
125112  2  0  0  0  0
125123  1  0  0  0  0
 55126  1  1  0  0  0
 56127  1  1  0  0  0
 57128  1  1  0  0  0
 58129  1  6  0  0  0
 59130  1  6  0  0  0
 60131  1  6  0  0  0
 61132  1  6  0  0  0
 62133  1  6  0  0  0
 63134  1  6  0  0  0
 64135  1  6  0  0  0
 69136  1  1  0  0  0
 70137  1  1  0  0  0
 71138  1  6  0  0  0
 72139  1  6  0  0  0
 73140  1  1  0  0  0
 74141  1  6  0  0  0
 75142  1  6  0  0  0
 76143  1  1  0  0  0
 77144  1  6  0  0  0
 78145  1  6  0  0  0
 79146  1  6  0  0  0
 80147  1  1  0  0  0
M  CHG  6  96  -1  97  -1 104  -1 106  -1 107  -1 108  -1
M  END


  Mrv1652306172222032D          

147150  0  0  1  0            999 V2000
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 62119  1  1  0  0  0
 84119  1  6  0  0  0
120 75  1  0  0  0  0
120 83  1  0  0  0  0
121 74  1  0  0  0  0
121 84  1  0  0  0  0
 76122  1  6  0  0  0
 80123  1  6  0  0  0
124107  1  0  0  0  0
124108  1  0  0  0  0
124109  2  0  0  0  0
124122  1  0  0  0  0
125110  1  0  0  0  0
125111  1  0  0  0  0
125112  2  0  0  0  0
125123  1  0  0  0  0
 55126  1  1  0  0  0
 56127  1  1  0  0  0
 57128  1  1  0  0  0
 58129  1  6  0  0  0
 59130  1  6  0  0  0
 60131  1  6  0  0  0
 61132  1  6  0  0  0
 62133  1  6  0  0  0
 63134  1  6  0  0  0
 64135  1  6  0  0  0
 69136  1  1  0  0  0
 70137  1  1  0  0  0
 71138  1  6  0  0  0
 72139  1  6  0  0  0
 73140  1  1  0  0  0
 74141  1  6  0  0  0
 75142  1  6  0  0  0
 76143  1  1  0  0  0
 77144  1  6  0  0  0
 78145  1  6  0  0  0
 79146  1  6  0  0  0
 80147  1  1  0  0  0
M  CHG  6  96  -1  97  -1 104  -1 106  -1 107  -1 108  -1
M  END
> <DATABASE_ID>
MMDBc0055714

> <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])(O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-6/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1

> <INCHI_KEY>
XAOLJGCZESYRFT-VHSKNIDJSA-H

> <FORMULA>
C84H148N2O37P2

> <MOLECULAR_WEIGHT>
1840.036

> <EXACT_MASS>
1838.926909189

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_ATOM_COUNT>
273

> <JCHEM_AVERAGE_POLARIZABILITY>
197.37948903477417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}oxan-4-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

> <JCHEM_LOGP>
11.467074519000004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.1879574733269607

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5457413642414424

> <JCHEM_POLAR_SURFACE_AREA>
650.2500000000003

> <JCHEM_REFRACTIVITY>
485.59149999999954

> <JCHEM_ROTATABLE_BOND_COUNT>
72

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}oxan-4-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      58.682 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.010 -32.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      48.012 -32.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      57.348 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.010 -30.800   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.679 -33.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      56.015 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.677 -30.030   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.345 -32.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      54.681 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.677 -28.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.345 -30.800   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      53.347 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.011 -30.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      52.013 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.011 -28.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      50.680 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      49.346 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      48.012 -16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      46.679 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      45.345 -16.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      40.010 -23.100   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.678 -16.940   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      38.677 -20.790   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.461  -0.999   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.482  -6.253   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.948  -4.271   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.021  -5.875   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.676 -13.860   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.675 -10.010   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      44.011 -16.170   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      40.010 -21.560   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      34.978  -0.732   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      36.431  -4.538   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      36.031  -7.055   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      32.471  -5.073   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      36.009 -14.630   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      30.675 -11.550   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      41.344 -16.170   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      38.677 -19.250   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      38.677 -16.170   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      35.968  -1.911   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      33.988  -5.341   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      36.009 -16.170   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      35.441  -3.359   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      34.515  -6.788   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      29.341 -12.320   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      37.343 -16.940   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      32.008 -13.860   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      38.677 -14.630   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      30.492  -7.967   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      31.601  -1.676   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      32.935  -2.446   0.000  0.00  0.00           C+0
HETATM   85  N   UNK     0      40.010 -16.940   0.000  0.00  0.00           N+0
HETATM   86  N   UNK     0      30.675 -16.170   0.000  0.00  0.00           N+0
HETATM   87  O   UNK     0      38.474  -2.824   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      38.538  -6.143   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      44.011 -14.630   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      34.676 -18.480   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      41.344 -20.790   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      24.006 -12.320   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      35.505   0.715   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      35.904  -5.985   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      36.558  -8.502   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      41.344 -14.630   0.000  0.00  0.00           O-1
HETATM   97  O   UNK     0      33.342 -16.170   0.000  0.00  0.00           O-1
HETATM   98  O   UNK     0      40.010 -18.480   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      26.674 -12.320   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      37.484  -1.644   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      34.978  -4.161   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      34.676 -16.940   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      29.502  -6.788   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      29.965  -9.415   0.000  0.00  0.00           O-1
HETATM  105  O   UNK     0      30.267  -2.446   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      31.601  -0.136   0.000  0.00  0.00           O-1
HETATM  107  O   UNK     0      29.547 -10.010   0.000  0.00  0.00           O-1
HETATM  108  O   UNK     0      26.467 -10.010   0.000  0.00  0.00           O-1
HETATM  109  O   UNK     0      28.007  -8.470   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      41.550 -12.320   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      38.470 -12.320   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      40.010 -10.780   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      33.342 -14.630   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      32.008  -9.240   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      37.343 -13.860   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      32.008 -12.320   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      37.343 -18.480   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      28.007 -14.630   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      31.945  -3.626   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      33.525  -7.967   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      33.925  -3.626   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      28.007 -11.550   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      40.010 -13.860   0.000  0.00  0.00           O+0
HETATM  124  P   UNK     0      28.007 -10.010   0.000  0.00  0.00           P+0
HETATM  125  P   UNK     0      40.010 -12.320   0.000  0.00  0.00           P+0
HETATM  126  H   UNK     0      44.011 -17.710   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0      32.008 -20.020   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0      38.677 -22.330   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0      24.006 -15.400   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0      36.495  -0.464   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0      36.958  -3.091   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0      35.042  -8.235   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0      33.461  -3.893   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0      34.676 -15.400   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0      29.341 -10.780   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0      38.677 -17.710   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0      29.341 -15.400   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0      34.451  -2.179   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0      35.505  -5.608   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0      36.009 -17.710   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0      35.575  -4.893   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0      32.998  -6.520   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0      28.007 -13.090   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0      37.343 -15.400   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0      30.675 -13.090   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0      32.008 -15.400   0.000  0.00  0.00           H+0
HETATM  147  H   UNK     0      40.010 -15.400   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   33                                                       
CONECT   30   26   34                                                       
CONECT   31   27   35                                                       
CONECT   32   28   36                                                       
CONECT   33   29   37                                                       
CONECT   34   30   38                                                       
CONECT   35   31   39                                                       
CONECT   36   32   40                                                       
CONECT   37   33   41                                                       
CONECT   38   34   42                                                       
CONECT   39   35   43                                                       
CONECT   40   36   44                                                       
CONECT   41   37   55                                                       
CONECT   42   38   56                                                       
CONECT   43   39   57                                                       
CONECT   44   40   58                                                       
CONECT   45   55   65                                                       
CONECT   46   56   66                                                       
CONECT   47   57   67                                                       
CONECT   48   58   68                                                       
CONECT   49   59   84                                                       
CONECT   50   62   83                                                       
CONECT   51   60   87                                                       
CONECT   52   61   88                                                       
CONECT   53   63  113                                                       
CONECT   54   64  114                                                       
CONECT   55   41   45   89  126                                             
CONECT   56   42   46   90  127                                             
CONECT   57   43   47   91  128                                             
CONECT   58   44   48   92  129                                             
CONECT   59   49   71   93  130                                             
CONECT   60   51   74   94  131                                             
CONECT   61   52   75   95  132                                             
CONECT   62   50   72  119  133                                             
CONECT   63   53   73  115  134                                             
CONECT   64   54   76  116  135                                             
CONECT   65   45   85   96                                                  
CONECT   66   46   86   97                                                  
CONECT   67   47   98  117                                                  
CONECT   68   48   99  118                                                  
CONECT   69   77   80   85  136                                             
CONECT   70   78   79   86  137                                             
CONECT   71   59   74  100  138                                             
CONECT   72   62   75  101  139                                             
CONECT   73   63   77  102  140                                             
CONECT   74   60   71  121  141                                             
CONECT   75   61   72  120  142                                             
CONECT   76   64   78  122  143                                             
CONECT   77   69   73  117  144                                             
CONECT   78   70   76  118  145                                             
CONECT   79   70  113  116  146                                             
CONECT   80   69  115  123  147                                             
CONECT   81   83  103  104                                                  
CONECT   82   84  105  106                                                  
CONECT   83   50   81  114  120                                             
CONECT   84   49   82  119  121                                             
CONECT   85   65   69                                                       
CONECT   86   66   70                                                       
CONECT   87   51                                                            
CONECT   88   52                                                            
CONECT   89   55                                                            
CONECT   90   56                                                            
CONECT   91   57                                                            
CONECT   92   58                                                            
CONECT   93   59                                                            
CONECT   94   60                                                            
CONECT   95   61                                                            
CONECT   96   65                                                            
CONECT   97   66                                                            
CONECT   98   67                                                            
CONECT   99   68                                                            
CONECT  100   71                                                            
CONECT  101   72                                                            
CONECT  102   73                                                            
CONECT  103   81                                                            
CONECT  104   81                                                            
CONECT  105   82                                                            
CONECT  106   82                                                            
CONECT  107  124                                                            
CONECT  108  124                                                            
CONECT  109  124                                                            
CONECT  110  125                                                            
CONECT  111  125                                                            
CONECT  112  125                                                            
CONECT  113   53   79                                                       
CONECT  114   54   83                                                       
CONECT  115   63   80                                                       
CONECT  116   64   79                                                       
CONECT  117   67   77                                                       
CONECT  118   68   78                                                       
CONECT  119   62   84                                                       
CONECT  120   75   83                                                       
CONECT  121   74   84                                                       
CONECT  122   76  124                                                       
CONECT  123   80  125                                                       
CONECT  124  107  108  109  122                                             
CONECT  125  110  111  112  123                                             
CONECT  126   55                                                            
CONECT  127   56                                                            
CONECT  128   57                                                            
CONECT  129   58                                                            
CONECT  130   59                                                            
CONECT  131   60                                                            
CONECT  132   61                                                            
CONECT  133   62                                                            
CONECT  134   63                                                            
CONECT  135   64                                                            
CONECT  136   69                                                            
CONECT  137   70                                                            
CONECT  138   71                                                            
CONECT  139   72                                                            
CONECT  140   73                                                            
CONECT  141   74                                                            
CONECT  142   75                                                            
CONECT  143   76                                                            
CONECT  144   77                                                            
CONECT  145   78                                                            
CONECT  146   79                                                            
CONECT  147   80                                                            
MASTER        0    0    0    0    0    0    0    0  147    0  300    0
END

Synonyms

Value	Source
alpha-Kdo-(2->4)-alpha-kdo-(2->6)-lipid iva	ChEBI
a-Kdo-(2->4)-a-kdo-(2->6)-lipid iva	Generator
Α-kdo-(2->4)-α-kdo-(2->6)-lipid iva	Generator

Molecular Formula

C₈₄H₁₄₈N₂O₃₇P₂

Average Mass

1840.036

Monoisotopic Mass

1838.926909189

IUPAC Name

(2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)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@@](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])(O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-6/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1

InChI Key

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

lipid IVA oxoanion (CHEBI:60365 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	11.47	ChemAxon
pKa (Strongest Acidic)	0.55	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	650.25 Å²	ChemAxon
Rotatable Bond Count	72	ChemAxon
Refractivity	485.59 m³·mol⁻¹	ChemAxon
Polarizability	197.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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	Chlamydiae	6	Human ; Birds
Bacteria	Proteobacteria	3	Human ; Human feces

Exposure Sources

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26331891

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25246224

PDB ID

Not Available

ChEBI ID

60365

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA (MMDBc0055714)

MOL for #<Metabolite:0x00007fdb71a6d638>

3D MOL for #<Metabolite:0x00007fdb71a6d638>

3D SDF for #<Metabolite:0x00007fdb71a6d638>

3D-SDF for #<Metabolite:0x00007fdb71a6d638>

PDB for #<Metabolite:0x00007fdb71a6d638>

3D PDB for #<Metabolite:0x00007fdb71a6d638>

SMILES for #<Metabolite:0x00007fdb71a6d638>

INCHI for #<Metabolite:0x00007fdb71a6d638>

Structure for #<Metabolite:0x00007fdb71a6d638>

3D Structure for #<Metabolite:0x00007fdb71a6d638>