MiMeDB: Showing metabocard for 4-O-phospho-alpha-Kdo-(2->6)-lipid IVA (MMDBc0055535)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:58:18 UTC

Update Date

2022-08-12 20:09:24 UTC

Metabolite ID

MMDBc0055535

Metabolite Identification

Common Name

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

Description

4-phospho-(KDO)-lipid IVA(7-), also known as 4-O-phospho-a-kdo-(2->6)-lipid iva, 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 4-phospho-(KDO)-lipid IVA(7-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221582D          

132134  0  0  1  0            999 V2000
   31.4367   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2920   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2907   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 70110  1  6  0  0  0
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 71129  1  6  0  0  0
 72130  1  6  0  0  0
 73131  1  6  0  0  0
 74132  1  1  0  0  0
M  CHG  7  85  -1  86  -1  92  -1  93  -1  94  -1  96  -1  97  -1
M  END


  Mrv1652306172221582D          

132134  0  0  1  0            999 V2000
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   21.4341  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  7  85  -1  86  -1  92  -1  93  -1  94  -1  96  -1  97  -1
M  END
> <DATABASE_ID>
MMDBc0055535

> <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])(OP([O-])([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/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1

> <INCHI_KEY>
IAPZNWXPUSJMBU-ACUQGRCXSA-G

> <FORMULA>
C76H136N2O33P3

> <MOLECULAR_WEIGHT>
1698.83

> <EXACT_MASS>
1697.827660901

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
250

> <JCHEM_AVERAGE_POLARIZABILITY>
182.28942835003545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
-7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5S,6R)-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}-4-(phosphonooxy)oxane-2-carboxylate

> <JCHEM_LOGP>
12.827372298666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
1.0063751468533981

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4727399843725477

> <JCHEM_POLAR_SURFACE_AREA>
583.1600000000002

> <JCHEM_REFRACTIVITY>
440.17639999999966

> <JCHEM_ROTATABLE_BOND_COUNT>
69

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5S,6R)-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}-4-(phosphonooxy)oxane-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      46.679 -34.650   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      31.482  -6.253   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      37.021  -5.875   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.676 -13.860   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.675 -10.010   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      44.011 -16.170   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      40.010 -21.560   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      36.031  -7.055   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      32.471  -5.073   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      36.009 -14.630   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.675 -11.550   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      41.344 -16.170   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      38.677 -19.250   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      38.677 -16.170   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      33.988  -5.341   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      36.009 -16.170   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      34.515  -6.788   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      29.341 -12.320   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      37.343 -16.940   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      32.008 -13.860   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      38.677 -14.630   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      30.492  -7.967   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0      40.010 -16.940   0.000  0.00  0.00           N+0
HETATM   78  N   UNK     0      30.675 -16.170   0.000  0.00  0.00           N+0
HETATM   79  O   UNK     0      36.495  -4.428   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      44.011 -14.630   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      34.676 -18.480   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      41.344 -20.790   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      24.006 -12.320   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      36.558  -8.502   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      41.344 -14.630   0.000  0.00  0.00           O-1
HETATM   86  O   UNK     0      33.342 -16.170   0.000  0.00  0.00           O-1
HETATM   87  O   UNK     0      40.010 -18.480   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      26.674 -12.320   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      34.978  -4.161   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      34.676 -16.940   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      29.502  -6.788   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      29.965  -9.415   0.000  0.00  0.00           O-1
HETATM   93  O   UNK     0      31.755  -1.456   0.000  0.00  0.00           O-1
HETATM   94  O   UNK     0      34.114  -3.436   0.000  0.00  0.00           O-1
HETATM   95  O   UNK     0      33.925  -1.267   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      29.547 -10.010   0.000  0.00  0.00           O-1
HETATM   97  O   UNK     0      26.467 -10.010   0.000  0.00  0.00           O-1
HETATM   98  O   UNK     0      28.007  -8.470   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      41.550 -12.320   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      38.470 -12.320   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      40.010 -10.780   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      33.342 -14.630   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      32.008  -9.240   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      37.343 -13.860   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      32.008 -12.320   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      37.343 -18.480   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      28.007 -14.630   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      33.525  -7.967   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      31.945  -3.626   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      28.007 -11.550   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      40.010 -13.860   0.000  0.00  0.00           O+0
HETATM  112  P   UNK     0      32.935  -2.446   0.000  0.00  0.00           P+0
HETATM  113  P   UNK     0      28.007 -10.010   0.000  0.00  0.00           P+0
HETATM  114  P   UNK     0      40.010 -12.320   0.000  0.00  0.00           P+0
HETATM  115  H   UNK     0      44.011 -17.710   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      32.008 -20.020   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      38.677 -22.330   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      24.006 -15.400   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0      35.505  -5.608   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      33.461  -3.893   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      34.676 -15.400   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      29.341 -10.780   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0      38.677 -17.710   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0      29.341 -15.400   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0      32.998  -6.520   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0      36.009 -17.710   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0      35.042  -8.235   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0      28.007 -13.090   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0      37.343 -15.400   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0      30.675 -13.090   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0      32.008 -15.400   0.000  0.00  0.00           H+0
HETATM  132  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   53                                                       
CONECT   42   38   54                                                       
CONECT   43   39   55                                                       
CONECT   44   40   56                                                       
CONECT   45   53   61                                                       
CONECT   46   54   62                                                       
CONECT   47   55   63                                                       
CONECT   48   56   64                                                       
CONECT   49   58   76                                                       
CONECT   50   57   79                                                       
CONECT   51   59  102                                                       
CONECT   52   60  103                                                       
CONECT   53   41   45   80  115                                             
CONECT   54   42   46   81  116                                             
CONECT   55   43   47   82  117                                             
CONECT   56   44   48   83  118                                             
CONECT   57   50   69   84  119                                             
CONECT   58   49   67  109  120                                             
CONECT   59   51   68  104  121                                             
CONECT   60   52   70  105  122                                             
CONECT   61   45   77   85                                                  
CONECT   62   46   78   86                                                  
CONECT   63   47   87  106                                                  
CONECT   64   48   88  107                                                  
CONECT   65   71   74   77  123                                             
CONECT   66   72   73   78  124                                             
CONECT   67   58   69   89  125                                             
CONECT   68   59   71   90  126                                             
CONECT   69   57   67  108  127                                             
CONECT   70   60   72  110  128                                             
CONECT   71   65   68  106  129                                             
CONECT   72   66   70  107  130                                             
CONECT   73   66  102  105  131                                             
CONECT   74   65  104  111  132                                             
CONECT   75   76   91   92                                                  
CONECT   76   49   75  103  108                                             
CONECT   77   61   65                                                       
CONECT   78   62   66                                                       
CONECT   79   50                                                            
CONECT   80   53                                                            
CONECT   81   54                                                            
CONECT   82   55                                                            
CONECT   83   56                                                            
CONECT   84   57                                                            
CONECT   85   61                                                            
CONECT   86   62                                                            
CONECT   87   63                                                            
CONECT   88   64                                                            
CONECT   89   67                                                            
CONECT   90   68                                                            
CONECT   91   75                                                            
CONECT   92   75                                                            
CONECT   93  112                                                            
CONECT   94  112                                                            
CONECT   95  112                                                            
CONECT   96  113                                                            
CONECT   97  113                                                            
CONECT   98  113                                                            
CONECT   99  114                                                            
CONECT  100  114                                                            
CONECT  101  114                                                            
CONECT  102   51   73                                                       
CONECT  103   52   76                                                       
CONECT  104   59   74                                                       
CONECT  105   60   73                                                       
CONECT  106   63   71                                                       
CONECT  107   64   72                                                       
CONECT  108   69   76                                                       
CONECT  109   58  112                                                       
CONECT  110   70  113                                                       
CONECT  111   74  114                                                       
CONECT  112   93   94   95  109                                             
CONECT  113   96   97   98  110                                             
CONECT  114   99  100  101  111                                             
CONECT  115   53                                                            
CONECT  116   54                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   59                                                            
CONECT  122   60                                                            
CONECT  123   65                                                            
CONECT  124   66                                                            
CONECT  125   67                                                            
CONECT  126   68                                                            
CONECT  127   69                                                            
CONECT  128   70                                                            
CONECT  129   71                                                            
CONECT  130   72                                                            
CONECT  131   73                                                            
CONECT  132   74                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  268    0
END

Synonyms

Value	Source
4-O-Phospho-alpha-kdo-(2->6)-lipid iva	ChEBI
Phospho-3-deoxy-D-manno-octulosonyl-lipid iva	ChEBI
4-O-Phospho-a-kdo-(2->6)-lipid iva	Generator
4-O-Phospho-α-kdo-(2->6)-lipid iva	Generator

Molecular Formula

C₇₆H₁₃₆N₂O₃₃P₃

Average Mass

1698.83

Monoisotopic Mass

1697.827660901

IUPAC Name

(2R,4R,5S,6R)-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}-4-(phosphonooxy)oxane-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])(OP([O-])([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/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1

InChI Key

IAPZNWXPUSJMBU-ACUQGRCXSA-G

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

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

lipid IVA oxoanion (CHEBI:61589 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	12.83	ChemAxon
pKa (Strongest Acidic)	0.47	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	583.16 Å²	ChemAxon
Rotatable Bond Count	69	ChemAxon
Refractivity	440.18 m³·mol⁻¹	ChemAxon
Polarizability	182.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	27	Cattle ; Human ; Chicken ; Human feces

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

26332285

KEGG Compound ID

Not Available

BioCyc ID

CPD-12286

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46173394

PDB ID

Not Available

ChEBI ID

61589

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 4-O-phospho-alpha-Kdo-(2->6)-lipid IVA (MMDBc0055535)

MOL for #<Metabolite:0x00007fecdc1f3800>

3D MOL for #<Metabolite:0x00007fecdc1f3800>

3D SDF for #<Metabolite:0x00007fecdc1f3800>

3D-SDF for #<Metabolite:0x00007fecdc1f3800>

PDB for #<Metabolite:0x00007fecdc1f3800>

3D PDB for #<Metabolite:0x00007fecdc1f3800>

SMILES for #<Metabolite:0x00007fecdc1f3800>

INCHI for #<Metabolite:0x00007fecdc1f3800>

Structure for #<Metabolite:0x00007fecdc1f3800>

3D Structure for #<Metabolite:0x00007fecdc1f3800>