MiMeDB: Showing metabocard for O16 antigen undecaprenyl diphosphate (MMDBc0031626)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:41:55 UTC

Update Date

2022-08-31 18:22:37 UTC

Metabolite ID

MMDBc0031626

Metabolite Identification

Common Name

O16 antigen undecaprenyl diphosphate

Description

O16 antigen undecaprenyl diphosphate is a member of the chemical class known as Polyprenols. These are prenols with more than 4 consecutive isoprene units. O16 antigen is a repetitive glycan polymer contained within an LPS. It is also called O polysaccharide, or O side-chain of the bacteria. The O antigen is attached to the core oligosaccharide, and comprises the outermost domain of the LPS molecule. The composition of the O chain varies from strain to strain. For example, there are over 160 different O antigen structures produced by different E. coli strains.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218162D          

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M  CHG  2  93  -1 106  -1
M  END


  Mrv0541 08141218162D          

134138  0  0  0  0            999 V2000
  -10.5169  -35.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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MMDBc0031626

> <DATABASE_NAME>
MIME

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[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP(O)(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(C)C(O)C(OC3OC(COC4OC(C(O)CO)C(O)C4O)C(O)C(O)C3O)C2OC(C)=O)C1N=C(C)[O-])=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C89H147NO32P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-112-123(106,107)122-124(108,109)121-85-70(90-64(14)93)82(74(99)69(116-85)51-110-86-78(103)75(100)72(97)67(49-92)115-86)119-89-84(114-65(15)94)83(71(96)63(13)113-89)120-88-79(104)76(101)73(98)68(117-88)50-111-87-80(105)77(102)81(118-87)66(95)48-91/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,91-92,95-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,93)(H,106,107)(H,108,109)/p-2/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-

> <INCHI_KEY>
NYDKXESIKHJNQU-FIYHCCFRSA-L

> <FORMULA>
C89H145NO32P2

> <MOLECULAR_WEIGHT>
1803.0386

> <EXACT_MASS>
1801.922494573

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
190.3148415727748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-{[3-(acetyloxy)-4-{[6-({[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-2-{[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphonato]oxy})phosphoryl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl)ethanecarboximidate

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
9.794707561666666

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.150373033193099

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.730297946661556

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678628764592533

> <JCHEM_POLAR_SURFACE_AREA>
512.9000000000002

> <JCHEM_REFRACTIVITY>
477.6082999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[3-(acetyloxy)-4-{[6-({[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-2-({hydroxy[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphonato]oxyphosphoryl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl)ethanecarboximidate

> <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                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   90  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   91  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   94  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  107  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  123  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  124  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  125  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   52                                                            
CONECT    2   52                                                            
CONECT    3   53                                                            
CONECT    4   54                                                            
CONECT    5   55                                                            
CONECT    6   56                                                            
CONECT    7   57                                                            
CONECT    8   58                                                            
CONECT    9   59                                                            
CONECT   10   60                                                            
CONECT   11   61                                                            
CONECT   12   62                                                            
CONECT   13   63                                                            
CONECT   14   64                                                            
CONECT   15   65                                                            
CONECT   16   26   27                                                       
CONECT   17   28   29                                                       
CONECT   18   30   31                                                       
CONECT   19   32   33                                                       
CONECT   20   34   35                                                       
CONECT   21   36   37                                                       
CONECT   22   38   39                                                       
CONECT   23   40   41                                                       
CONECT   24   42   43                                                       
CONECT   25   44   45                                                       
CONECT   26   16   52                                                       
CONECT   27   16   53                                                       
CONECT   28   17   53  125                                                  
CONECT   29   17   54                                                       
CONECT   30   18   54  126                                                  
CONECT   31   18   55                                                       
CONECT   32   19   55  127                                                  
CONECT   33   19   56                                                       
CONECT   34   20   56  128                                                  
CONECT   35   20   57                                                       
CONECT   36   21   57  129                                                  
CONECT   37   21   58                                                       
CONECT   38   22   58  130                                                  
CONECT   39   22   59                                                       
CONECT   40   23   59  131                                                  
CONECT   41   23   60                                                       
CONECT   42   24   60  132                                                  
CONECT   43   24   61                                                       
CONECT   44   25   61  133                                                  
CONECT   45   25   62                                                       
CONECT   46   47   62  134                                                  
CONECT   47   46  112                                                       
CONECT   48   66   91                                                       
CONECT   49   67   92                                                       
CONECT   50   68  111                                                       
CONECT   51   69  110                                                       
CONECT   52    1    2   26                                                  
CONECT   53    3   27   28                                                  
CONECT   54    4   29   30                                                  
CONECT   55    5   31   32                                                  
CONECT   56    6   33   34                                                  
CONECT   57    7   35   36                                                  
CONECT   58    8   37   38                                                  
CONECT   59    9   39   40                                                  
CONECT   60   10   41   42                                                  
CONECT   61   11   43   44                                                  
CONECT   62   12   45   46                                                  
CONECT   63   13   71  113                                                  
CONECT   64   14   90   93                                                  
CONECT   65   15   94  114                                                  
CONECT   66   48   81   95                                                  
CONECT   67   49   72  115                                                  
CONECT   68   50   73  117                                                  
CONECT   69   51   74  116                                                  
CONECT   70   82   85   90                                                  
CONECT   71   63   83   96                                                  
CONECT   72   67   75   97                                                  
CONECT   73   68   76   98                                                  
CONECT   74   69   82   99                                                  
CONECT   75   72   78  100                                                  
CONECT   76   73   79  101                                                  
CONECT   77   80   81  102                                                  
CONECT   78   75   86  103                                                  
CONECT   79   76   88  104                                                  
CONECT   80   77   87  105                                                  
CONECT   81   66   77  118                                                  
CONECT   82   70   74  119                                                  
CONECT   83   71   84  120                                                  
CONECT   84   83   89  114                                                  
CONECT   85   70  116  121                                                  
CONECT   86   78  110  115                                                  
CONECT   87   80  111  118                                                  
CONECT   88   79  117  120                                                  
CONECT   89   84  113  119                                                  
CONECT   90   64   70                                                       
CONECT   91   48                                                            
CONECT   92   49                                                            
CONECT   93   64                                                            
CONECT   94   65                                                            
CONECT   95   66                                                            
CONECT   96   71                                                            
CONECT   97   72                                                            
CONECT   98   73                                                            
CONECT   99   74                                                            
CONECT  100   75                                                            
CONECT  101   76                                                            
CONECT  102   77                                                            
CONECT  103   78                                                            
CONECT  104   79                                                            
CONECT  105   80                                                            
CONECT  106  123                                                            
CONECT  107  123                                                            
CONECT  108  124                                                            
CONECT  109  124                                                            
CONECT  110   51   86                                                       
CONECT  111   50   87                                                       
CONECT  112   47  123                                                       
CONECT  113   63   89                                                       
CONECT  114   65   84                                                       
CONECT  115   67   86                                                       
CONECT  116   69   85                                                       
CONECT  117   68   88                                                       
CONECT  118   81   87                                                       
CONECT  119   82   89                                                       
CONECT  120   83   88                                                       
CONECT  121   85  124                                                       
CONECT  122  123  124                                                       
CONECT  123  106  107  112  122                                             
CONECT  124  108  109  121  122                                             
CONECT  125   28                                                            
CONECT  126   30                                                            
CONECT  127   32                                                            
CONECT  128   34                                                            
CONECT  129   36                                                            
CONECT  130   38                                                            
CONECT  131   40                                                            
CONECT  132   42                                                            
CONECT  133   44                                                            
CONECT  134   46                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  276    0
END

Synonyms

Value

Source

O16 Antigen undecaprenyl diphosphoric acid

Generator

N-(4-{[3-(acetyloxy)-4-{[6-({[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-2-{[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphonato]oxy})phosphoryl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl)ethanecarboximidic acid

Generator

Molecular Formula

C₈₉H₁₄₅NO₃₂P₂

Average Mass

1803.0386

Monoisotopic Mass

1801.922494573

IUPAC Name

Traditional Name

N-(4-{[3-(acetyloxy)-4-{[6-({[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-2-({hydroxy[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphonato]oxyphosphoryl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl)ethanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP(O)(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(C)C(O)C(OC3OC(COC4OC(C(O)CO)C(O)C4O)C(O)C(O)C3O)C2OC(C)=O)C1N=C(C)[O-])=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C89H147NO32P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-112-123(106,107)122-124(108,109)121-85-70(90-64(14)93)82(74(99)69(116-85)51-110-86-78(103)75(100)72(97)67(49-92)115-86)119-89-84(114-65(15)94)83(71(96)63(13)113-89)120-88-79(104)76(101)73(98)68(117-88)50-111-87-80(105)77(102)81(118-87)66(95)48-91/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,91-92,95-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,93)(H,106,107)(H,108,109)/p-2/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-

InChI Key

NYDKXESIKHJNQU-FIYHCCFRSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl phospho carbohydrates

Alternative Parents

Substituents

Polyterpenoid
Bactoprenol diphosphate
Polyprenyl phospho carbohydrate
Oligosaccharide phosphate
Polyprenyl monophosphate
Oligosaccharide
Polyprenyl phosphate skeleton
N-acyl-alpha-hexosamine
O-glycosyl compound
Glycosyl compound
Organic pyrophosphate
Isoprenoid phosphate
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Acetamide
Tetrahydrofuran
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	0.013 g/L	ALOGPS
logP	5.64	ALOGPS
logP	9.79	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	512.9 Å²	ChemAxon
Rotatable Bond Count	53	ChemAxon
Refractivity	477.61 m³·mol⁻¹	ChemAxon
Polarizability	190.31 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0wmi-3300000090-6ff3b2c5c6214ff3691f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-4401000890-2ddfe4803a601e34f330	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0c03-9301000010-616a951c4a4c9ac95167	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0r00-9540000050-7932bd59bb435a3df244	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-9710000010-1e241284b41bfcd113df	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9110000000-6b3d5c80d622bf1ca54c	2015-09-15	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

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

Microbial Sources

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

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]
Kanehisa M, Goto S, Sato Y, Furumichi M, Tanabe M: KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 2012 Jan;40(Database issue):D109-14. doi: 10.1093/nar/gkr988. Epub 2011 Nov 10. [PubMed:22080510 ]

Showing metabocard for O16 antigen undecaprenyl diphosphate (MMDBc0031626)

MOL for #<Metabolite:0x00007f46e089ff98>

3D MOL for #<Metabolite:0x00007f46e089ff98>

3D SDF for #<Metabolite:0x00007f46e089ff98>

3D-SDF for #<Metabolite:0x00007f46e089ff98>

PDB for #<Metabolite:0x00007f46e089ff98>

3D PDB for #<Metabolite:0x00007f46e089ff98>

SMILES for #<Metabolite:0x00007f46e089ff98>

INCHI for #<Metabolite:0x00007f46e089ff98>

Structure for #<Metabolite:0x00007f46e089ff98>

3D Structure for #<Metabolite:0x00007f46e089ff98>