MiMeDB: Showing metabocard for PGL KII (MMDBc0011874)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:34:49 UTC

Update Date

2025-10-07 16:05:55 UTC

Metabolite ID

MMDBc0011874

Metabolite Identification

Common Name

PGL KII

Description

PGL KII is a metabolite belonging to the class of phospholipids. There is limited literature available on this metabolite, indicating a need for further research to fully understand its biochemical properties and potential biological implications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105342D          

114118  0  0  1  0            999 V2000
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M  END


  Mrv1652305152105342D          

114118  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0011874

> <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])(OC)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/C64H108O24/c1-18-23-35(5)59(69)82-43(26-22-21-25-34(4)45(20-3)71-11)32-44(83-60(70)36(6)24-19-2)31-41-27-29-42(30-28-41)84-62-57(76-16)54(49(72-12)38(8)79-62)87-63-56(75-15)52(47(67)37(7)78-63)86-64-58(77-17)55(50(39(9)80-64)81-40(10)66)88-61-53(74-14)48(68)51(73-13)46(33-65)85-61/h27-30,34-39,43-58,61-65,67-68H,18-26,31-33H2,1-17H3/t34?,35?,36?,37?,38?,39?,43?,44?,45?,46?,47-,48?,49-,50+,51-,52?,53?,54?,55?,56?,57?,58?,61+,62-,63-,64-/m1/s1

> <INCHI_KEY>
ZNJFGCMESWLNPI-DKFCJNHDSA-N

> <FORMULA>
C64H108O24

> <MOLECULAR_WEIGHT>
1261.544

> <EXACT_MASS>
1260.723054358

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
196

> <JCHEM_AVERAGE_POLARIZABILITY>
138.982953335638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <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-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-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>
5.13

> <JCHEM_LOGP>
8.856115974999994

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.336630085116195

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.733456469775

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981292673344454

> <JCHEM_POLAR_SURFACE_AREA>
278.0399999999999

> <JCHEM_REFRACTIVITY>
315.4005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5S)-5-(acetyloxy)-4-{[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-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     -17.997  37.605   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -22.617  40.272   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -22.617  26.935   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -22.617  21.600   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -22.617  32.270   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -21.077   8.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -28.007   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.457   8.264   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -21.077  10.931   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -22.617  10.931   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -22.617   8.264   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -27.237   8.264   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -20.307   9.597   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -23.387  12.265   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -25.697  16.266   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -28.007  17.599   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -24.927  17.599   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -27.237  18.933   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -28.007  14.932   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -25.697  13.598   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.307  33.604   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -18.767   9.597   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -23.387   9.597   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -28.007   9.597   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -28.007  28.269   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -28.007  22.934   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -28.007  33.604   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -29.547  36.271   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -27.237  16.266   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -25.697  18.933   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -24.927  12.265   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -27.237  13.598   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.997   8.264   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -21.077  34.937   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -27.237  29.603   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     -20.307  36.271   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -25.697  29.603   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -22.617  37.605   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -25.697  24.268   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -25.697  34.937   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -24.927  28.269   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -24.927  22.934   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -24.927  33.604   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -24.927   9.597   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -27.237  10.931   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -23.387  36.271   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -25.697  21.600   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -25.697  26.935   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -25.697  32.270   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -18.767  33.604   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -30.317  37.605   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -28.007  30.936   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     -18.767  36.271   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -23.387  38.938   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -23.387  28.269   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -23.387  22.934   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -23.387  33.604   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -27.237  26.935   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -27.237  21.600   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -27.237  32.270   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -28.007  36.271   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -25.697  10.931   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -28.007  12.265   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -24.927  20.267   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -22.617  34.937   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -24.927  30.936   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -24.927  25.602   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -24.927  36.271   0.000  0.00  0.00           O+0
HETATM   89  H   UNK     0     -19.537  10.931   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0     -24.157   8.264   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0     -28.777   8.264   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0     -28.777  29.603   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0     -28.777  24.268   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0     -28.777  34.937   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0     -24.157  13.598   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0     -26.467  14.932   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0     -17.227   9.597   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0     -19.537  34.937   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0     -26.467  30.936   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0     -19.537  37.605   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     -21.847  36.271   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0     -24.157  29.603   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0     -21.847  38.938   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0     -26.467  22.934   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0     -26.467  33.604   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0     -26.467  28.269   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0     -24.157  24.268   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0     -24.157  34.937   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0     -24.157  37.605   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0     -24.157  21.600   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0     -24.157  26.935   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0     -24.157  32.270   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   71                                                            
CONECT   12   72                                                            
CONECT   13   73                                                            
CONECT   14   74                                                            
CONECT   15   75                                                            
CONECT   16   76                                                            
CONECT   17   77                                                            
CONECT   18    1   23                                                       
CONECT   19    2   24                                                       
CONECT   20    3   45                                                       
CONECT   21   22   25                                                       
CONECT   22   21   26                                                       
CONECT   23   18   35                                                       
CONECT   24   19   36                                                       
CONECT   25   21   34                                                       
CONECT   26   22   43                                                       
CONECT   27   29   41                                                       
CONECT   28   30   41                                                       
CONECT   29   27   42                                                       
CONECT   30   28   42                                                       
CONECT   31   41   44                                                       
CONECT   32   43   44                                                       
CONECT   33   46   65                                                       
CONECT   34    4   25   45   89                                             
CONECT   35    5   23   59   90                                             
CONECT   36    6   24   60   91                                             
CONECT   37    7   47   78   92                                             
CONECT   38    8   49   79   93                                             
CONECT   39    9   50   80   94                                             
CONECT   40   10   66   81                                                  
CONECT   41   27   28   31                                                  
CONECT   42   29   30   84                                                  
CONECT   43   26   32   82   95                                             
CONECT   44   31   32   83   96                                             
CONECT   45   20   34   71   97                                             
CONECT   46   33   51   85   98                                             
CONECT   47   37   52   67   99                                             
CONECT   48   51   53   68  100                                             
CONECT   49   38   54   72  101                                             
CONECT   50   39   55   81  102                                             
CONECT   51   46   48   73  103                                             
CONECT   52   47   56   86  104                                             
CONECT   53   48   61   74  105                                             
CONECT   54   49   57   87  106                                             
CONECT   55   50   58   88  107                                             
CONECT   56   52   63   75  108                                             
CONECT   57   54   62   76  109                                             
CONECT   58   55   64   77  110                                             
CONECT   59   35   69   82                                                  
CONECT   60   36   70   83                                                  
CONECT   61   53   85   88  111                                             
CONECT   62   57   79   84  112                                             
CONECT   63   56   78   87  113                                             
CONECT   64   58   80   86  114                                             
CONECT   65   33                                                            
CONECT   66   40                                                            
CONECT   67   47                                                            
CONECT   68   48                                                            
CONECT   69   59                                                            
CONECT   70   60                                                            
CONECT   71   11   45                                                       
CONECT   72   12   49                                                       
CONECT   73   13   51                                                       
CONECT   74   14   53                                                       
CONECT   75   15   56                                                       
CONECT   76   16   57                                                       
CONECT   77   17   58                                                       
CONECT   78   37   63                                                       
CONECT   79   38   62                                                       
CONECT   80   39   64                                                       
CONECT   81   40   50                                                       
CONECT   82   43   59                                                       
CONECT   83   44   60                                                       
CONECT   84   42   62                                                       
CONECT   85   46   61                                                       
CONECT   86   52   64                                                       
CONECT   87   54   63                                                       
CONECT   88   55   61                                                       
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
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   58                                                            
CONECT  111   61                                                            
CONECT  112   62                                                            
CONECT  113   63                                                            
CONECT  114   64                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  236    0
END

Synonyms

Not Available

Molecular Formula

C₆₄H₁₀₈O₂₄

Average Mass

1261.544

Monoisotopic Mass

1260.723054358

IUPAC Name

1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5S)-5-(acetyloxy)-4-{[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-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])(OC)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/C64H108O24/c1-18-23-35(5)59(69)82-43(26-22-21-25-34(4)45(20-3)71-11)32-44(83-60(70)36(6)24-19-2)31-41-27-29-42(30-28-41)84-62-57(76-16)54(49(72-12)38(8)79-62)87-63-56(75-15)52(47(67)37(7)78-63)86-64-58(77-17)55(50(39(9)80-64)81-40(10)66)88-61-53(74-14)48(68)51(73-13)46(33-65)85-61/h27-30,34-39,43-58,61-65,67-68H,18-26,31-33H2,1-17H3/t34?,35?,36?,37?,38?,39?,43?,44?,45?,46?,47-,48?,49-,50+,51-,52?,53?,54?,55?,56?,57?,58?,61+,62-,63-,64-/m1/s1

InChI Key

ZNJFGCMESWLNPI-DKFCJNHDSA-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	0.0095 g/L	ALOGPS
logP	5.13	ALOGPS
logP	8.86	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	278.04 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	315.4 m³·mol⁻¹	ChemAxon
Polarizability	138.98 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

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 (eluted)	2025-10-23	61.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	104.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1524.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1549.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1496.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-23	204.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	7675.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	214.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	526.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1334.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	220.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	181.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	432.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	12.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	63.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	263.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	889.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	3984.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	3033.7

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	Actinobacteria	1	Human	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

78445202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586278

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 PGL KII (MMDBc0011874)

MOL for #<Metabolite:0x00007f9ac53ecaa8>

3D MOL for #<Metabolite:0x00007f9ac53ecaa8>

3D SDF for #<Metabolite:0x00007f9ac53ecaa8>

3D-SDF for #<Metabolite:0x00007f9ac53ecaa8>

PDB for #<Metabolite:0x00007f9ac53ecaa8>

3D PDB for #<Metabolite:0x00007f9ac53ecaa8>

SMILES for #<Metabolite:0x00007f9ac53ecaa8>

INCHI for #<Metabolite:0x00007f9ac53ecaa8>

Structure for #<Metabolite:0x00007f9ac53ecaa8>

3D Structure for #<Metabolite:0x00007f9ac53ecaa8>