MiMeDB: Showing metabocard for Kdo-phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA (MMDBc0031665)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:43:30 UTC

Update Date

2022-08-31 18:22:55 UTC

Metabolite ID

MMDBc0031665

Metabolite Identification

Common Name

Kdo-phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA

Description

KDO-phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA is an intermediate involved in LPS (lipopolysaccharide) biosynthesis. It is a substrate for the enzyme Lipopolysaccharide core biosynthesis protein (rfaZ). It is also a substrate for Lipopolysaccharide core biosynthesis protein (rfaS).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218102D          

215222  0  0  0  0            999 V2000
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M  CHG  8 156  -1 157  -1 172  -1 174  -1 176  -1 177  -1 178  -1 180  -1
M  CHG  3 181  -1 183  -1 184  -1
M  END


  Mrv0541 08141218102D          

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199133  1  0  0  0  0
200120  1  0  0  0  0
200132  1  0  0  0  0
201122  1  0  0  0  0
201133  1  0  0  0  0
202126  1  0  0  0  0
202132  1  0  0  0  0
203 95  1  0  0  0  0
203138  1  0  0  0  0
204 96  1  0  0  0  0
204139  1  0  0  0  0
205117  1  0  0  0  0
205138  1  0  0  0  0
206118  1  0  0  0  0
206139  1  0  0  0  0
207121  1  0  0  0  0
207137  1  0  0  0  0
208123  1  0  0  0  0
209127  1  0  0  0  0
210128  1  0  0  0  0
211130  1  0  0  0  0
212177  1  0  0  0  0
212178  1  0  0  0  0
212179  2  0  0  0  0
212208  1  0  0  0  0
213180  1  0  0  0  0
213181  1  0  0  0  0
213182  2  0  0  0  0
213209  1  0  0  0  0
214183  1  0  0  0  0
214184  1  0  0  0  0
214185  2  0  0  0  0
214210  1  0  0  0  0
215186  1  0  0  0  0
215187  1  0  0  0  0
215188  2  0  0  0  0
215211  1  0  0  0  0
M  CHG  8 156  -1 157  -1 172  -1 174  -1 176  -1 177  -1 178  -1 180  -1
M  CHG  3 181  -1 183  -1 184  -1
M  END
> <DATABASE_ID>
MMDBc0031665

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(OP([O-])([O-])=O)C(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C([O-])=O)C(O)C(O3)C(O)CO)C([O-])=O)C(OC3OC(C(O)CO)C(OP([O-])([O-])=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP([O-])([O-])=O)C(O)C4O)C3O)C(O2)C(O)CO)C([O-])=O)OC(OCC2OC(OP(O)(O)=O)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/C139H252N2O70P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(159)193-87(66-60-54-48-42-35-29-23-17-11-5)72-104(161)197-125-106(141-100(157)71-86(65-59-53-47-41-34-28-22-16-10-4)192-101(158)67-61-55-49-43-36-30-24-18-12-6)129(190-82-97-109(164)124(196-103(160)70-85(148)64-58-52-46-40-33-27-21-15-9-3)105(130(194-97)211-215(186,187)188)140-99(156)69-84(147)63-57-51-45-39-32-26-20-14-8-2)195-98(123(125)208-212(177,178)179)83-191-137(134(171)172)75-96(204-139(136(175)176)74-95(108(163)118(206-139)91(152)78-144)203-138(135(173)174)73-88(149)107(162)117(205-138)90(151)77-143)122(121(207-137)93(154)80-146)201-133-115(170)126(128(210-214(183,184)185)119(199-133)92(153)79-145)202-132-114(169)112(167)127(209-213(180,181)182)120(200-132)94(155)81-189-131-113(168)110(165)111(166)116(198-131)89(150)76-142/h84-98,105-133,142-155,162-170H,7-83H2,1-6H3,(H,140,156)(H,141,157)(H,171,172)(H,173,174)(H,175,176)(H2,177,178,179)(H2,180,181,182)(H2,183,184,185)(H2,186,187,188)/p-11

> <INCHI_KEY>
HKWVBDGTKAFRJF-UHFFFAOYSA-C

> <FORMULA>
C139H241N2O70P4

> <MOLECULAR_WEIGHT>
3184.2673

> <EXACT_MASS>
3182.43105031

> <JCHEM_ACCEPTOR_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
333.093161046943

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
-11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2-carboxylato-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-(1,2-dihydroxyethyl)-5-hydroxyoxan-2-yl)oxy]-6-(1,2-dihydroxyethyl)-5-{[6-(1,2-dihydroxyethyl)-4-{[6-(2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl)-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-2-[(5-{[3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-({3-hydroxy-5-[(3-hydroxy-1-oxidotetradecylidene)amino]-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl}methoxy)-3-(phosphonatooxy)-4-{[3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl)methoxy]oxane-2-carboxylate

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
13.707262696999996

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-10

> <JCHEM_PKA>
0.6304135625679184

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.18671112445191262

> <JCHEM_POLAR_SURFACE_AREA>
1184.1900000000003

> <JCHEM_REFRACTIVITY>
791.5993000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
119

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-carboxylato-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-(1,2-dihydroxyethyl)-5-hydroxyoxan-2-yl)oxy]-6-(1,2-dihydroxyethyl)-5-{[6-(1,2-dihydroxyethyl)-4-{[6-(2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl)-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-2-[(5-{[3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-({3-hydroxy-5-[(3-hydroxy-1-oxidotetradecylidene)amino]-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl}methoxy)-3-(phosphonatooxy)-4-{[3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl)methoxy]oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
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HETATM  139  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  140  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM  141  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM  142  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  143  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  146  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  147  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  148  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  149  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  150  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  151  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  152  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  153  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  154  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  155  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  156  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  157  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  158  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  159  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  160  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  161  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  162  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  163  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  164  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  165  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  166  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  167  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  168  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  169  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  170  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  171  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  172  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  173  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  174  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  175  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  176  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  177  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  178  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  179  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  180  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  181  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  182  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  183  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  184  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  185  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  186  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  187  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  188  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  189  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  190  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  191  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  192  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  193  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  194  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  195  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  196  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  197  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  198  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  199  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  200  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  201  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  202  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  203  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  204  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  205  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  206  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  207  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  208  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  209  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  210  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  211  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  212  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  213  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  214  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  215  P   UNK     0       0.000   0.000   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   84                                                       
CONECT   64   58   85                                                       
CONECT   65   59   86                                                       
CONECT   66   60   87                                                       
CONECT   67   61  101                                                       
CONECT   68   62  102                                                       
CONECT   69   84   99                                                       
CONECT   70   85  103                                                       
CONECT   71   86  100                                                       
CONECT   72   87  104                                                       
CONECT   73   88  138                                                       
CONECT   74   95  139                                                       
CONECT   75   96  137                                                       
CONECT   76   89  142                                                       
CONECT   77   90  143                                                       
CONECT   78   91  144                                                       
CONECT   79   92  145                                                       
CONECT   80   93  146                                                       
CONECT   81   94  189                                                       
CONECT   82   97  190                                                       
CONECT   83   98  191                                                       
CONECT   84   63   69  147                                                  
CONECT   85   64   70  148                                                  
CONECT   86   65   71  192                                                  
CONECT   87   66   72  193                                                  
CONECT   88   73  107  149                                                  
CONECT   89   76  116  150                                                  
CONECT   90   77  117  151                                                  
CONECT   91   78  118  152                                                  
CONECT   92   79  119  153                                                  
CONECT   93   80  121  154                                                  
CONECT   94   81  120  155                                                  
CONECT   95   74  108  203                                                  
CONECT   96   75  122  204                                                  
CONECT   97   82  109  194                                                  
CONECT   98   83  123  195                                                  
CONECT   99   69  140  156                                                  
CONECT  100   71  141  157                                                  
CONECT  101   67  158  192                                                  
CONECT  102   68  159  193                                                  
CONECT  103   70  160  196                                                  
CONECT  104   72  161  197                                                  
CONECT  105  124  130  140                                                  
CONECT  106  125  129  141                                                  
CONECT  107   88  117  162                                                  
CONECT  108   95  118  163                                                  
CONECT  109   97  124  164                                                  
CONECT  110  111  113  165                                                  
CONECT  111  110  116  166                                                  
CONECT  112  114  127  167                                                  
CONECT  113  110  131  168                                                  
CONECT  114  112  132  169                                                  
CONECT  115  126  133  170                                                  
CONECT  116   89  111  198                                                  
CONECT  117   90  107  205                                                  
CONECT  118   91  108  206                                                  
CONECT  119   92  128  199                                                  
CONECT  120   94  127  200                                                  
CONECT  121   93  122  207                                                  
CONECT  122   96  121  201                                                  
CONECT  123   98  125  208                                                  
CONECT  124  105  109  196                                                  
CONECT  125  106  123  197                                                  
CONECT  126  115  128  202                                                  
CONECT  127  112  120  209                                                  
CONECT  128  119  126  210                                                  
CONECT  129  106  190  195                                                  
CONECT  130  105  194  211                                                  
CONECT  131  113  189  198                                                  
CONECT  132  114  200  202                                                  
CONECT  133  115  199  201                                                  
CONECT  134  137  171  172                                                  
CONECT  135  138  173  174                                                  
CONECT  136  139  175  176                                                  
CONECT  137   75  134  191  207                                             
CONECT  138   73  135  203  205                                             
CONECT  139   74  136  204  206                                             
CONECT  140   99  105                                                       
CONECT  141  100  106                                                       
CONECT  142   76                                                            
CONECT  143   77                                                            
CONECT  144   78                                                            
CONECT  145   79                                                            
CONECT  146   80                                                            
CONECT  147   84                                                            
CONECT  148   85                                                            
CONECT  149   88                                                            
CONECT  150   89                                                            
CONECT  151   90                                                            
CONECT  152   91                                                            
CONECT  153   92                                                            
CONECT  154   93                                                            
CONECT  155   94                                                            
CONECT  156   99                                                            
CONECT  157  100                                                            
CONECT  158  101                                                            
CONECT  159  102                                                            
CONECT  160  103                                                            
CONECT  161  104                                                            
CONECT  162  107                                                            
CONECT  163  108                                                            
CONECT  164  109                                                            
CONECT  165  110                                                            
CONECT  166  111                                                            
CONECT  167  112                                                            
CONECT  168  113                                                            
CONECT  169  114                                                            
CONECT  170  115                                                            
CONECT  171  134                                                            
CONECT  172  134                                                            
CONECT  173  135                                                            
CONECT  174  135                                                            
CONECT  175  136                                                            
CONECT  176  136                                                            
CONECT  177  212                                                            
CONECT  178  212                                                            
CONECT  179  212                                                            
CONECT  180  213                                                            
CONECT  181  213                                                            
CONECT  182  213                                                            
CONECT  183  214                                                            
CONECT  184  214                                                            
CONECT  185  214                                                            
CONECT  186  215                                                            
CONECT  187  215                                                            
CONECT  188  215                                                            
CONECT  189   81  131                                                       
CONECT  190   82  129                                                       
CONECT  191   83  137                                                       
CONECT  192   86  101                                                       
CONECT  193   87  102                                                       
CONECT  194   97  130                                                       
CONECT  195   98  129                                                       
CONECT  196  103  124                                                       
CONECT  197  104  125                                                       
CONECT  198  116  131                                                       
CONECT  199  119  133                                                       
CONECT  200  120  132                                                       
CONECT  201  122  133                                                       
CONECT  202  126  132                                                       
CONECT  203   95  138                                                       
CONECT  204   96  139                                                       
CONECT  205  117  138                                                       
CONECT  206  118  139                                                       
CONECT  207  121  137                                                       
CONECT  208  123  212                                                       
CONECT  209  127  213                                                       
CONECT  210  128  214                                                       
CONECT  211  130  215                                                       
CONECT  212  177  178  179  208                                             
CONECT  213  180  181  182  209                                             
CONECT  214  183  184  185  210                                             
CONECT  215  186  187  188  211                                             
MASTER        0    0    0    0    0    0    0    0  215    0  444    0
END

Synonyms

Value

Source

2-[(2-Carboxylato-2-{[2-carboxylato-6-(1,2-dihydroxyethyl)-5-{[6-(1,2-dihydroxyethyl)-4-{[6-(2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl)-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-2-[(5-{[3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-({3-hydroxy-5-[(3-hydroxy-1-oxidotetradecylidene)amino]-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl}methoxy)-3-(phosphonatooxy)-4-{[3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl)methoxy]oxan-4-yl]oxy}-6-(1,2-dihydroxyethyl)-5-hydroxyoxan-4-yl)oxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid

Generator

Molecular Formula

C₁₃₉H₂₄₁N₂O₇₀P₄

Average Mass

3184.2673

Monoisotopic Mass

3182.43105031

IUPAC Name

4-[(2-carboxylato-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-(1,2-dihydroxyethyl)-5-hydroxyoxan-2-yl)oxy]-6-(1,2-dihydroxyethyl)-5-{[6-(1,2-dihydroxyethyl)-4-{[6-(2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl)-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-2-[(5-{[3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-({3-hydroxy-5-[(3-hydroxy-1-oxidotetradecylidene)amino]-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl}methoxy)-3-(phosphonatooxy)-4-{[3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl)methoxy]oxane-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(OP([O-])([O-])=O)C(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C([O-])=O)C(O)C(O3)C(O)CO)C([O-])=O)C(OC3OC(C(O)CO)C(OP([O-])([O-])=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP([O-])([O-])=O)C(O)C4O)C3O)C(O2)C(O)CO)C([O-])=O)OC(OCC2OC(OP(O)(O)=O)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/C139H252N2O70P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(159)193-87(66-60-54-48-42-35-29-23-17-11-5)72-104(161)197-125-106(141-100(157)71-86(65-59-53-47-41-34-28-22-16-10-4)192-101(158)67-61-55-49-43-36-30-24-18-12-6)129(190-82-97-109(164)124(196-103(160)70-85(148)64-58-52-46-40-33-27-21-15-9-3)105(130(194-97)211-215(186,187)188)140-99(156)69-84(147)63-57-51-45-39-32-26-20-14-8-2)195-98(123(125)208-212(177,178)179)83-191-137(134(171)172)75-96(204-139(136(175)176)74-95(108(163)118(206-139)91(152)78-144)203-138(135(173)174)73-88(149)107(162)117(205-138)90(151)77-143)122(121(207-137)93(154)80-146)201-133-115(170)126(128(210-214(183,184)185)119(199-133)92(153)79-145)202-132-114(169)112(167)127(209-213(180,181)182)120(200-132)94(155)81-189-131-113(168)110(165)111(166)116(198-131)89(150)76-142/h84-98,105-133,142-155,162-170H,7-83H2,1-6H3,(H,140,156)(H,141,157)(H,171,172)(H,173,174)(H,175,176)(H2,177,178,179)(H2,180,181,182)(H2,183,184,185)(H2,186,187,188)/p-11

InChI Key

HKWVBDGTKAFRJF-UHFFFAOYSA-C

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
Saccharolipid
Acylaminosugar
Hexose phosphate
N-acyl-alpha-hexosamine
Fatty acyl glycoside
C-glucuronide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Ketal
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Alkyl phosphate
Pyran
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
N-acyl-amine
Hydroxy acid
Fatty amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Alcohol
Organic anion
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	2.02 g/L	ALOGPS
logP	2.6	ALOGPS
logP	13.71	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	0.19	ChemAxon
Physiological Charge	-10	ChemAxon
Hydrogen Acceptor Count	64	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	1184.19 Å²	ChemAxon
Rotatable Bond Count	119	ChemAxon
Refractivity	791.6 m³·mol⁻¹	ChemAxon
Polarizability	333.09 Å³	ChemAxon
Number of Rings	8	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

Feces

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
MMDBr0006954	CMP-3-Deoxy-D-manno-octulosonate	Cytidine monophosphate	Not Available	3-deoxy-D-manno-octulosonic acid transferase III (LPS core biosynthesis)	VMH	30371894

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	149	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human sputum; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	16	Pig ; Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	88	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	92	Human feces; Human appendix biopsy; Human ; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque; Human stool	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	6	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

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
Human Feces	Detected but not Quantified									HMDB

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Kdo-phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA (MMDBc0031665)

MOL for #<Metabolite:0x00007fe2d44cbb48>

3D MOL for #<Metabolite:0x00007fe2d44cbb48>

3D SDF for #<Metabolite:0x00007fe2d44cbb48>

3D-SDF for #<Metabolite:0x00007fe2d44cbb48>

PDB for #<Metabolite:0x00007fe2d44cbb48>

3D PDB for #<Metabolite:0x00007fe2d44cbb48>

SMILES for #<Metabolite:0x00007fe2d44cbb48>

INCHI for #<Metabolite:0x00007fe2d44cbb48>

Structure for #<Metabolite:0x00007fe2d44cbb48>

3D Structure for #<Metabolite:0x00007fe2d44cbb48>