MiMeDB: Showing metabocard for Porphyromonas gingivalis lipid A (MMDBc0008517)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:20:59 UTC

Update Date

2025-10-07 16:05:28 UTC

Metabolite ID

MMDBc0008517

Metabolite Identification

Common Name

Porphyromonas gingivalis lipid A

Description

Porphyromonas gingivalis lipid A is a glycolipid belonging to the chemical class of lipopolysaccharides. There is limited literature available on this metabolite, which may hinder a comprehensive understanding of its biological functions and implications in health and disease.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103212D          

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M  END


  Mrv1652305152103212D          

113114  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0008517

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)(CCCCCCCCCCCCC)CC(=O)OC1([H])[C@]([H])(O)C([H])(CO[C@]2([H])OC([H])(CO)[C@@]([H])(O)C([H])(O)C2([H])N=C(O)CC([H])(CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)C1([H])N=C(O)CC([H])(O)CCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C78H149N2O19P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-69(86)95-64(53-47-41-35-29-24-26-32-38-44-50-61(5)6)57-68(85)79-71-75(90)73(88)65(58-81)96-77(71)94-59-66-74(89)76(98-70(87)56-63(83)52-46-40-34-27-21-18-16-14-12-10-8-2)72(78(97-66)99-100(91,92)93)80-67(84)55-62(82)51-45-39-33-28-23-25-31-37-43-49-60(3)4/h60-66,71-78,81-83,88-90H,7-59H2,1-6H3,(H,79,85)(H,80,84)(H2,91,92,93)/t62?,63?,64?,65?,66?,71?,72?,73-,74-,75?,76?,77-,78-/m1/s1

> <INCHI_KEY>
PLELIMGHEDFXFZ-YMYLJYMDSA-N

> <FORMULA>
C78H149N2O19P

> <MOLECULAR_WEIGHT>
1450.019

> <EXACT_MASS>
1449.049217584

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
249

> <JCHEM_AVERAGE_POLARIZABILITY>
178.11509129245704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,5S)-2-{[(3S,6R)-5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-3-hydroxy-4-[(3-hydroxyhexadecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(hexadecanoyloxy)-15-methylhexadecanimidic acid

> <ALOGPS_LOGP>
7.01

> <JCHEM_LOGP>
19.919766751999997

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.77770024930448

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0332535164181187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6272704907209548

> <JCHEM_POLAR_SURFACE_AREA>
333.61000000000007

> <JCHEM_REFRACTIVITY>
392.16189999999966

> <JCHEM_ROTATABLE_BOND_COUNT>
68

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,5S)-2-{[(3S,6R)-5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-3-hydroxy-4-[(3-hydroxyhexadecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(hexadecanoyloxy)-15-methylhexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -32.154   2.737   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -29.565 -29.937   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.575 -38.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.986 -39.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.920   2.737   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.330   3.378   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -30.675   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -28.085 -30.365   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -30.305   0.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -26.976 -29.297   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -28.825   0.388   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -25.496 -29.724   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -28.455  -1.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -24.386 -28.656   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -26.976  -1.534   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -22.907 -29.083   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -26.606  -3.029   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -21.797 -28.015   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -25.126  -3.456   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -24.756  -4.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -20.318 -28.443   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -23.277  -5.378   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.453 -32.500   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.659  -5.378   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.027 -32.927   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.550  -4.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.208 -27.375   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.823 -31.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.290  -6.873   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -22.907  -6.873   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.397 -34.422   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.920  -2.815   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.302 -30.578   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.728 -27.802   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.399  -7.941   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -21.427  -7.300   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.876 -34.849   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.810  -1.748   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.672 -29.083   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.619 -26.734   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.029  -9.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -21.057  -8.795   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.246 -36.344   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.180  -0.253   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.152 -28.656   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -15.139 -27.161   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -15.139 -10.504   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -19.578  -9.222   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.726 -36.771   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.070   0.815   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.522 -27.161   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -14.029 -26.093   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -14.769 -11.998   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -19.208 -10.717   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.371 -25.239   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -11.440 -25.453   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -15.509 -14.561   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.741 -18.192   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -12.550 -20.968   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.096 -38.266   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -11.440   2.310   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.001 -26.734   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -12.550 -26.521   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -15.879 -13.066   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -9.221 -17.765   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -11.070 -21.395   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -6.261 -24.171   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -14.029 -14.988   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -17.728 -11.144   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -9.960 -25.880   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -12.180 -16.910   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -8.111 -22.249   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -9.591 -16.270   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -10.700 -22.890   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -11.070 -15.843   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -9.221 -23.317   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -11.810 -18.405   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -8.481 -20.754   0.000  0.00  0.00           C+0
HETATM   79  N   UNK     0     -13.659 -16.483   0.000  0.00  0.00           N+0
HETATM   80  N   UNK     0      -6.631 -22.676   0.000  0.00  0.00           N+0
HETATM   81  O   UNK     0      -6.631 -17.124   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -8.111 -27.802   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -12.180 -28.015   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -4.782 -24.599   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -12.920 -13.921   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -16.619 -10.076   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      -9.591 -27.375   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -8.481 -15.202   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0     -11.810 -23.958   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -11.440 -14.348   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      -5.464 -18.634   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -4.412 -20.541   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -6.319 -21.593   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0     -12.920 -19.473   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0     -17.358 -12.639   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0     -10.330 -18.832   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      -9.960 -20.327   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -8.851 -24.812   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      -7.371 -19.687   0.000  0.00  0.00           O+0
HETATM  100  P   UNK     0      -5.892 -20.114   0.000  0.00  0.00           P+0
HETATM  101  H   UNK     0      -5.892 -25.666   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0     -12.920 -25.026   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0     -14.399 -13.493   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.111 -16.697   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0     -12.180 -22.463   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0     -12.550 -15.415   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.741 -23.744   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.960 -14.775   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.330 -24.385   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.700 -17.337   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.591 -21.822   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0     -13.290 -17.978   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.001 -21.182   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   60                                                            
CONECT    4   60                                                            
CONECT    5   61                                                            
CONECT    6   61                                                            
CONECT    7    1    9                                                       
CONECT    8    2   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   21                                                       
CONECT   19   17   20                                                       
CONECT   20   19   22                                                       
CONECT   21   18   27                                                       
CONECT   22   20   30                                                       
CONECT   23   25   28                                                       
CONECT   24   26   29                                                       
CONECT   25   23   31                                                       
CONECT   26   24   32                                                       
CONECT   27   21   34                                                       
CONECT   28   23   33                                                       
CONECT   29   24   35                                                       
CONECT   30   22   36                                                       
CONECT   31   25   37                                                       
CONECT   32   26   38                                                       
CONECT   33   28   39                                                       
CONECT   34   27   40                                                       
CONECT   35   29   41                                                       
CONECT   36   30   42                                                       
CONECT   37   31   43                                                       
CONECT   38   32   44                                                       
CONECT   39   33   45                                                       
CONECT   40   34   46                                                       
CONECT   41   35   47                                                       
CONECT   42   36   48                                                       
CONECT   43   37   49                                                       
CONECT   44   38   50                                                       
CONECT   45   39   51                                                       
CONECT   46   40   52                                                       
CONECT   47   41   53                                                       
CONECT   48   42   54                                                       
CONECT   49   43   60                                                       
CONECT   50   44   61                                                       
CONECT   51   45   62                                                       
CONECT   52   46   63                                                       
CONECT   53   47   64                                                       
CONECT   54   48   69                                                       
CONECT   55   62   67                                                       
CONECT   56   63   70                                                       
CONECT   57   64   68                                                       
CONECT   58   65   81                                                       
CONECT   59   66   94                                                       
CONECT   60    3    4   49                                                  
CONECT   61    5    6   50                                                  
CONECT   62   51   55   82  101                                             
CONECT   63   52   56   83  102                                             
CONECT   64   53   57   95  103                                             
CONECT   65   58   73   96  104                                             
CONECT   66   59   74   97  105                                             
CONECT   67   55   80   84                                                  
CONECT   68   57   79   85                                                  
CONECT   69   54   86   95                                                  
CONECT   70   56   87   98                                                  
CONECT   71   75   77   79  106                                             
CONECT   72   76   78   80  107                                             
CONECT   73   65   75   88  108                                             
CONECT   74   66   76   89  109                                             
CONECT   75   71   73   90  110                                             
CONECT   76   72   74   98  111                                             
CONECT   77   71   94   96  112                                             
CONECT   78   72   97   99  113                                             
CONECT   79   68   71                                                       
CONECT   80   67   72                                                       
CONECT   81   58                                                            
CONECT   82   62                                                            
CONECT   83   63                                                            
CONECT   84   67                                                            
CONECT   85   68                                                            
CONECT   86   69                                                            
CONECT   87   70                                                            
CONECT   88   73                                                            
CONECT   89   74                                                            
CONECT   90   75                                                            
CONECT   91  100                                                            
CONECT   92  100                                                            
CONECT   93  100                                                            
CONECT   94   59   77                                                       
CONECT   95   64   69                                                       
CONECT   96   65   77                                                       
CONECT   97   66   78                                                       
CONECT   98   70   76                                                       
CONECT   99   78  100                                                       
CONECT  100   91   92   93   99                                             
CONECT  101   62                                                            
CONECT  102   63                                                            
CONECT  103   64                                                            
CONECT  104   65                                                            
CONECT  105   66                                                            
CONECT  106   71                                                            
CONECT  107   72                                                            
CONECT  108   73                                                            
CONECT  109   74                                                            
CONECT  110   75                                                            
CONECT  111   76                                                            
CONECT  112   77                                                            
CONECT  113   78                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  228    0
END

Synonyms

Not Available

Molecular Formula

C₇₈H₁₄₉N₂O₁₉P

Average Mass

1450.019

Monoisotopic Mass

1449.049217584

IUPAC Name

N-[(2R,5S)-2-{[(3S,6R)-5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-3-hydroxy-4-[(3-hydroxyhexadecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(hexadecanoyloxy)-15-methylhexadecanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(O)(CCCCCCCCCCCCC)CC(=O)OC1([H])[C@]([H])(O)C([H])(CO[C@]2([H])OC([H])(CO)[C@@]([H])(O)C([H])(O)C2([H])N=C(O)CC([H])(CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)C1([H])N=C(O)CC([H])(O)CCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C78H149N2O19P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-69(86)95-64(53-47-41-35-29-24-26-32-38-44-50-61(5)6)57-68(85)79-71-75(90)73(88)65(58-81)96-77(71)94-59-66-74(89)76(98-70(87)56-63(83)52-46-40-34-27-21-18-16-14-12-10-8-2)72(78(97-66)99-100(91,92)93)80-67(84)55-62(82)51-45-39-33-28-23-25-31-37-43-49-60(3)4/h60-66,71-78,81-83,88-90H,7-59H2,1-6H3,(H,79,85)(H,80,84)(H2,91,92,93)/t62?,63?,64?,65?,66?,71?,72?,73-,74-,75?,76?,77-,78-/m1/s1

InChI Key

PLELIMGHEDFXFZ-YMYLJYMDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0015 g/L	ALOGPS
logP	7.01	ALOGPS
logP	19.92	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	1.03	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	333.61 Å²	ChemAxon
Rotatable Bond Count	68	ChemAxon
Refractivity	392.16 m³·mol⁻¹	ChemAxon
Polarizability	178.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (retained)	2025-10-23	241.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	169.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1688.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1683.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	2011.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	146.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (retained)	2025-10-23	7996.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	491.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	206.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1486.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	184.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	190.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	505.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	12.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	156.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	1481.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	1018.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	4125.8
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	4043.5

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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/Eubacteria	Bacteroidetes	1	Human ; Human feces; Human saliva; Human subgingival plaque	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

78443735

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585331

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Porphyromonas gingivalis lipid A (MMDBc0008517)

MOL for #<Metabolite:0x00007f9af1423810>

3D MOL for #<Metabolite:0x00007f9af1423810>

3D SDF for #<Metabolite:0x00007f9af1423810>

3D-SDF for #<Metabolite:0x00007f9af1423810>

PDB for #<Metabolite:0x00007f9af1423810>

3D PDB for #<Metabolite:0x00007f9af1423810>

SMILES for #<Metabolite:0x00007f9af1423810>

INCHI for #<Metabolite:0x00007f9af1423810>

Structure for #<Metabolite:0x00007f9af1423810>

3D Structure for #<Metabolite:0x00007f9af1423810>