MiMeDB: Showing metabocard for PGL KIV (MMDBc0013435)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:45:20 UTC

Update Date

2022-08-31 06:36:07 UTC

Metabolite ID

MMDBc0013435

Metabolite Identification

Common Name

PGL KIV

Description

PGL KIV belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on PGL KIV.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106452D          

113117  0  0  1  0            999 V2000
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M  END


  Mrv1652305152106452D          

113117  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0013435

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(CCCCC([H])(C)C([H])(CC)OC)(CC([H])(CC1=CC=C(O[C@@]2([H])OC([H])(C)[C@@]([H])(OC)C([H])(O[C@@]3([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]4([H])OC([H])(C)[C@]([H])(OC(C)=O)C([H])(O[C@]5([H])OC([H])(CO)[C@@]([H])(O)C([H])(O)C5([H])OC)C4([H])OC)C3([H])OC)C2([H])OC)C=C1)OC(=O)C([H])(C)CCC)OC(=O)C([H])(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C63H106O24/c1-17-22-34(5)58(69)81-42(25-21-20-24-33(4)44(19-3)71-11)31-43(82-59(70)35(6)23-18-2)30-40-26-28-41(29-27-40)83-61-56(75-15)53(49(72-12)37(8)78-61)86-62-55(74-14)51(46(66)36(7)77-62)85-63-57(76-16)54(50(38(9)79-63)80-39(10)65)87-60-52(73-13)48(68)47(67)45(32-64)84-60/h26-29,33-38,42-57,60-64,66-68H,17-25,30-32H2,1-16H3/t33?,34?,35?,36?,37?,38?,42?,43?,44?,45?,46-,47-,48?,49-,50+,51?,52?,53?,54?,55?,56?,57?,60+,61-,62-,63-/m1/s1

> <INCHI_KEY>
OAFPSPUPWUBNPY-RQKVYHMDSA-N

> <FORMULA>
C63H106O24

> <MOLECULAR_WEIGHT>
1247.517

> <EXACT_MASS>
1246.707404293

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
193

> <JCHEM_AVERAGE_POLARIZABILITY>
136.55950257423223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5S)-5-(acetyloxy)-4-{[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
8.212989471333334

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.214507653903787

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.568289294338644

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083768900765

> <JCHEM_POLAR_SURFACE_AREA>
289.03999999999996

> <JCHEM_REFRACTIVITY>
310.64930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5S)-5-(acetyloxy)-4-{[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

> <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     -20.307   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -27.237   5.596   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.687   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.997  10.931   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.980  10.224   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -29.547   9.597   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -29.547  28.269   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -29.547  22.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -29.547  33.604   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -30.317  34.937   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.997   5.596   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -29.547  25.602   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -22.617  40.272   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -22.617  26.935   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -22.617  21.600   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -22.617  32.270   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -21.077   8.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -28.007   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.457   8.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -21.077  10.931   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -22.617  10.931   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -22.617   8.264   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -27.237   8.264   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -20.307   9.597   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -23.387  12.265   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -25.697  16.266   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -28.007  17.599   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -24.927  17.599   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -27.237  18.933   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -28.007  14.932   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -25.697  13.598   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -20.307  33.604   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -18.767   9.597   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -23.387   9.597   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -28.007   9.597   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -28.007  28.269   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -28.007  22.934   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -28.007  33.604   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -29.547  36.271   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -27.237  16.266   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -25.697  18.933   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -24.927  12.265   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -27.237  13.598   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.997   8.264   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -21.077  34.937   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -27.237  29.603   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -20.307  36.271   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -21.077  37.605   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -27.237  24.268   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -27.237  34.937   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -25.697  29.603   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -22.617  37.605   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -25.697  24.268   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -25.697  34.937   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -24.927  28.269   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -24.927  22.934   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -24.927  33.604   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -24.927   9.597   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -27.237  10.931   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -23.387  36.271   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -25.697  21.600   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -25.697  26.935   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -25.697  32.270   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -18.767  33.604   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -30.317  37.605   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -28.007  30.936   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -18.767  36.271   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -20.307  38.938   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -25.697   8.264   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -25.991  10.026   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -18.767   6.930   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -28.007  25.602   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -23.387  38.938   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -23.387  28.269   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -23.387  22.934   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -23.387  33.604   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -27.237  26.935   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -27.237  21.600   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -27.237  32.270   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -28.007  36.271   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -25.697  10.931   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -28.007  12.265   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -24.927  20.267   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -22.617  34.937   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -24.927  30.936   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -24.927  25.602   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -24.927  36.271   0.000  0.00  0.00           O+0
HETATM   88  H   UNK     0     -19.537  10.931   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0     -24.157  10.931   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0     -28.777   8.264   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0     -28.777  29.603   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0     -28.777  24.268   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0     -28.777  34.937   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0     -24.157  13.598   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0     -26.467  14.932   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0     -17.227   9.597   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0     -19.537  34.937   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0     -26.467  30.936   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0     -19.537  37.605   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0     -21.847  36.271   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0     -26.467  25.602   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0     -26.467  36.271   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0     -26.467  28.269   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0     -21.847  38.938   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0     -24.157  24.268   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0     -24.157  34.937   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0     -24.157  29.603   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0     -26.467  22.934   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0     -26.467  33.604   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0     -24.157  37.605   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0     -24.157  21.600   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0     -24.157  26.935   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0     -24.157  32.270   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   37                                                            
CONECT    9   38                                                            
CONECT   10   39                                                            
CONECT   11   71                                                            
CONECT   12   72                                                            
CONECT   13   73                                                            
CONECT   14   74                                                            
CONECT   15   75                                                            
CONECT   16   76                                                            
CONECT   17    1   22                                                       
CONECT   18    2   23                                                       
CONECT   19    3   44                                                       
CONECT   20   21   24                                                       
CONECT   21   20   25                                                       
CONECT   22   17   34                                                       
CONECT   23   18   35                                                       
CONECT   24   20   33                                                       
CONECT   25   21   42                                                       
CONECT   26   28   40                                                       
CONECT   27   29   40                                                       
CONECT   28   26   41                                                       
CONECT   29   27   41                                                       
CONECT   30   40   43                                                       
CONECT   31   42   43                                                       
CONECT   32   45   64                                                       
CONECT   33    4   24   44   88                                             
CONECT   34    5   22   58   89                                             
CONECT   35    6   23   59   90                                             
CONECT   36    7   46   77   91                                             
CONECT   37    8   49   78   92                                             
CONECT   38    9   50   79   93                                             
CONECT   39   10   65   80                                                  
CONECT   40   26   27   30                                                  
CONECT   41   28   29   83                                                  
CONECT   42   25   31   81   94                                             
CONECT   43   30   31   82   95                                             
CONECT   44   19   33   71   96                                             
CONECT   45   32   47   84   97                                             
CONECT   46   36   51   66   98                                             
CONECT   47   45   48   67   99                                             
CONECT   48   47   52   68  100                                             
CONECT   49   37   53   72  101                                             
CONECT   50   38   54   80  102                                             
CONECT   51   46   55   85  103                                             
CONECT   52   48   60   73  104                                             
CONECT   53   49   56   86  105                                             
CONECT   54   50   57   87  106                                             
CONECT   55   51   62   74  107                                             
CONECT   56   53   61   75  108                                             
CONECT   57   54   63   76  109                                             
CONECT   58   34   69   81                                                  
CONECT   59   35   70   82                                                  
CONECT   60   52   84   87  110                                             
CONECT   61   56   78   83  111                                             
CONECT   62   55   77   86  112                                             
CONECT   63   57   79   85  113                                             
CONECT   64   32                                                            
CONECT   65   39                                                            
CONECT   66   46                                                            
CONECT   67   47                                                            
CONECT   68   48                                                            
CONECT   69   58                                                            
CONECT   70   59                                                            
CONECT   71   11   44                                                       
CONECT   72   12   49                                                       
CONECT   73   13   52                                                       
CONECT   74   14   55                                                       
CONECT   75   15   56                                                       
CONECT   76   16   57                                                       
CONECT   77   36   62                                                       
CONECT   78   37   61                                                       
CONECT   79   38   63                                                       
CONECT   80   39   50                                                       
CONECT   81   42   58                                                       
CONECT   82   43   59                                                       
CONECT   83   41   61                                                       
CONECT   84   45   60                                                       
CONECT   85   51   63                                                       
CONECT   86   53   62                                                       
CONECT   87   54   60                                                       
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   46                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
CONECT  101   49                                                            
CONECT  102   50                                                            
CONECT  103   51                                                            
CONECT  104   52                                                            
CONECT  105   53                                                            
CONECT  106   54                                                            
CONECT  107   55                                                            
CONECT  108   56                                                            
CONECT  109   57                                                            
CONECT  110   60                                                            
CONECT  111   61                                                            
CONECT  112   62                                                            
CONECT  113   63                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  234    0
END

Synonyms

Not Available

Molecular Formula

C₆₃H₁₀₆O₂₄

Average Mass

1247.517

Monoisotopic Mass

1246.707404293

IUPAC Name

1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5S)-5-(acetyloxy)-4-{[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(CCCCC([H])(C)C([H])(CC)OC)(CC([H])(CC1=CC=C(O[C@@]2([H])OC([H])(C)[C@@]([H])(OC)C([H])(O[C@@]3([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]4([H])OC([H])(C)[C@]([H])(OC(C)=O)C([H])(O[C@]5([H])OC([H])(CO)[C@@]([H])(O)C([H])(O)C5([H])OC)C4([H])OC)C3([H])OC)C2([H])OC)C=C1)OC(=O)C([H])(C)CCC)OC(=O)C([H])(C)CCC

InChI Identifier

InChI=1S/C63H106O24/c1-17-22-34(5)58(69)81-42(25-21-20-24-33(4)44(19-3)71-11)31-43(82-59(70)35(6)23-18-2)30-40-26-28-41(29-27-40)83-61-56(75-15)53(49(72-12)37(8)78-61)86-62-55(74-14)51(46(66)36(7)77-62)85-63-57(76-16)54(50(38(9)79-63)80-39(10)65)87-60-52(73-13)48(68)47(67)45(32-64)84-60/h26-29,33-38,42-57,60-64,66-68H,17-25,30-32H2,1-16H3/t33?,34?,35?,36?,37?,38?,42?,43?,44?,45?,46-,47-,48?,49-,50+,51?,52?,53?,54?,55?,56?,57?,60+,61-,62-,63-/m1/s1

InChI Key

OAFPSPUPWUBNPY-RQKVYHMDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Phenolic glycoside
Fatty acyl glycoside
Alkyl glycoside
Fatty alcohol ester
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Phenoxy compound
Phenol ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	5.09	ALOGPS
logP	8.21	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	289.04 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	310.65 m³·mol⁻¹	ChemAxon
Polarizability	136.56 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

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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	Actinobacteria	1	Human	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

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

78445233

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586735

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 PGL KIV (MMDBc0013435)

MOL for #<Metabolite:0x00007f46dc5cf6a0>

3D MOL for #<Metabolite:0x00007f46dc5cf6a0>

3D SDF for #<Metabolite:0x00007f46dc5cf6a0>

3D-SDF for #<Metabolite:0x00007f46dc5cf6a0>

PDB for #<Metabolite:0x00007f46dc5cf6a0>

3D PDB for #<Metabolite:0x00007f46dc5cf6a0>

SMILES for #<Metabolite:0x00007f46dc5cf6a0>

INCHI for #<Metabolite:0x00007f46dc5cf6a0>

Structure for #<Metabolite:0x00007f46dc5cf6a0>

3D Structure for #<Metabolite:0x00007f46dc5cf6a0>