MiMeDB: Showing metabocard for PGL KI (MMDBc0007032)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:22:06 UTC

Update Date

2022-08-31 06:26:38 UTC

Metabolite ID

MMDBc0007032

Metabolite Identification

Common Name

PGL KI

Description

PGL KI 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 a significant number of articles have been published on PGL KI.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152102222D          

110114  0  0  1  0            999 V2000
    1.2671   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   11.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5046   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   14.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6329   20.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0579   19.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5046   11.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6204   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5829   19.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.2329   19.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   18.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3329   16.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   15.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9954   18.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152102222D          

110114  0  0  1  0            999 V2000
    1.2671   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   11.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0007032

> <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])CC([H])(O)[C@]([H])(OC)C([H])(C)O5)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/C63H106O22/c1-18-23-35(5)59(67)80-44(26-22-21-25-34(4)47(20-3)69-12)32-45(81-60(68)36(6)24-19-2)31-42-27-29-43(30-28-42)82-61-57(73-16)54(51(71-14)39(9)77-61)85-62-56(72-15)53(49(66)37(7)76-62)84-63-58(74-17)55(52(40(10)78-63)79-41(11)64)83-48-33-46(65)50(70-13)38(8)75-48/h27-30,34-40,44-58,61-63,65-66H,18-26,31-33H2,1-17H3/t34?,35?,36?,37?,38?,39?,40?,44?,45?,46?,47?,48-,49+,50+,51+,52-,53?,54?,55?,56?,57?,58?,61+,62+,63+/m0/s1

> <INCHI_KEY>
DYFXSORVIFFEBD-MSHBSJEASA-N

> <FORMULA>
C63H106O22

> <MOLECULAR_WEIGHT>
1215.519

> <EXACT_MASS>
1214.717575053

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
191

> <JCHEM_AVERAGE_POLARIZABILITY>
135.59706348041988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <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-5-methoxy-6-methyloxan-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>
5.59

> <JCHEM_LOGP>
10.160537501

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.013647202470747

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.064249850609727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.256466375908733

> <JCHEM_POLAR_SURFACE_AREA>
248.57999999999993

> <JCHEM_REFRACTIVITY>
307.5949

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5S)-5-(acetyloxy)-4-{[(2S,5S)-4-hydroxy-5-methoxy-6-methyloxan-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       2.365  23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.565  21.766   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.985  23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.675  27.101   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.692  26.394   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.875  25.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.115  39.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -29.975  36.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.495  36.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.735  41.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -21.505  43.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.675  21.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -29.975  33.769   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.805  37.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.425  32.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.805  29.768   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -23.045  35.103   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.595  24.434   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.215  24.434   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.595  27.101   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.055  27.101   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.055  24.434   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.565  24.434   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.365  25.767   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.715  28.435   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.645  32.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.645  29.768   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.185  32.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.185  29.768   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  31.102   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.025  29.768   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -25.355  36.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.905  25.767   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.715  25.767   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335  25.767   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.885  37.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -28.435  36.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.265  35.103   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -21.505  40.438   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -23.045  43.105   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.875  31.102   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.955  31.102   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.255  28.435   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.565  29.768   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -26.125  35.103   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.675  24.434   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -26.125  37.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -18.425  37.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -27.665  35.103   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -13.805  35.103   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -23.045  40.438   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -19.195  36.437   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -14.575  33.769   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -23.815  39.104   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -18.425  35.103   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -13.805  32.436   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -23.045  37.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.255  25.767   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.565  27.101   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.265  32.436   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -16.885  35.103   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -21.505  37.770   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -23.815  44.439   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -25.355  33.769   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -19.195  39.104   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -3.025  24.434   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -3.319  26.196   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       3.905  23.100   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -28.435  33.769   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -14.575  36.437   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -19.195  33.769   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -14.575  31.102   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -23.815  36.437   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -27.665  37.770   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -16.115  36.437   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -11.495  33.769   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -20.735  39.104   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -23.815  41.772   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -3.025  27.101   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -5.335  28.435   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -11.495  31.102   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -25.355  39.104   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -20.735  36.437   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -16.115  33.769   0.000  0.00  0.00           O+0
HETATM   86  H   UNK     0       3.135  27.101   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.485  24.434   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.105  24.434   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0     -17.655  39.104   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0     -29.205  35.103   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0     -13.035  36.437   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0     -22.275  41.772   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.485  29.768   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.795  31.102   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0     -26.895  33.769   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.445  25.767   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0     -26.895  39.104   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0     -19.965  37.770   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0     -26.895  36.437   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0     -15.345  35.103   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0     -24.585  40.438   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0     -17.655  36.437   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0     -13.035  33.769   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0     -22.275  39.104   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0     -19.965  35.103   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0     -15.345  32.436   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0     -24.585  37.770   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0     -13.035  31.102   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0     -17.655  33.769   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0     -22.275  36.437   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   41                                                            
CONECT   12   69                                                            
CONECT   13   70                                                            
CONECT   14   71                                                            
CONECT   15   72                                                            
CONECT   16   73                                                            
CONECT   17   74                                                            
CONECT   18    1   23                                                       
CONECT   19    2   24                                                       
CONECT   20    3   47                                                       
CONECT   21   22   25                                                       
CONECT   22   21   26                                                       
CONECT   23   18   35                                                       
CONECT   24   19   36                                                       
CONECT   25   21   34                                                       
CONECT   26   22   44                                                       
CONECT   27   29   42                                                       
CONECT   28   30   42                                                       
CONECT   29   27   43                                                       
CONECT   30   28   43                                                       
CONECT   31   42   45                                                       
CONECT   32   44   45                                                       
CONECT   33   46   48                                                       
CONECT   34    4   25   47   86                                             
CONECT   35    5   23   59   87                                             
CONECT   36    6   24   60   88                                             
CONECT   37    7   49   76   89                                             
CONECT   38    8   50   75   90                                             
CONECT   39    9   51   77   91                                             
CONECT   40   10   52   78   92                                             
CONECT   41   11   64   79                                                  
CONECT   42   27   28   31                                                  
CONECT   43   29   30   82                                                  
CONECT   44   26   32   80   93                                             
CONECT   45   31   32   81   94                                             
CONECT   46   33   50   65   95                                             
CONECT   47   20   34   69   96                                             
CONECT   48   33   75   83   97                                             
CONECT   49   37   53   66   98                                             
CONECT   50   38   46   70   99                                             
CONECT   51   39   54   71  100                                             
CONECT   52   40   55   79  101                                             
CONECT   53   49   56   84  102                                             
CONECT   54   51   57   85  103                                             
CONECT   55   52   58   83  104                                             
CONECT   56   53   62   72  105                                             
CONECT   57   54   61   73  106                                             
CONECT   58   55   63   74  107                                             
CONECT   59   35   67   80                                                  
CONECT   60   36   68   81                                                  
CONECT   61   57   77   82  108                                             
CONECT   62   56   76   85  109                                             
CONECT   63   58   78   84  110                                             
CONECT   64   41                                                            
CONECT   65   46                                                            
CONECT   66   49                                                            
CONECT   67   59                                                            
CONECT   68   60                                                            
CONECT   69   12   47                                                       
CONECT   70   13   50                                                       
CONECT   71   14   51                                                       
CONECT   72   15   56                                                       
CONECT   73   16   57                                                       
CONECT   74   17   58                                                       
CONECT   75   38   48                                                       
CONECT   76   37   62                                                       
CONECT   77   39   61                                                       
CONECT   78   40   63                                                       
CONECT   79   41   52                                                       
CONECT   80   44   59                                                       
CONECT   81   45   60                                                       
CONECT   82   43   61                                                       
CONECT   83   48   55                                                       
CONECT   84   53   63                                                       
CONECT   85   54   62                                                       
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   44                                                            
CONECT   94   45                                                            
CONECT   95   46                                                            
CONECT   96   47                                                            
CONECT   97   48                                                            
CONECT   98   49                                                            
CONECT   99   50                                                            
CONECT  100   51                                                            
CONECT  101   52                                                            
CONECT  102   53                                                            
CONECT  103   54                                                            
CONECT  104   55                                                            
CONECT  105   56                                                            
CONECT  106   57                                                            
CONECT  107   58                                                            
CONECT  108   61                                                            
CONECT  109   62                                                            
CONECT  110   63                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  228    0
END

Synonyms

Not Available

Molecular Formula

C₆₃H₁₀₆O₂₂

Average Mass

1215.519

Monoisotopic Mass

1214.717575053

IUPAC Name

1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5S)-5-(acetyloxy)-4-{[(2S,5S)-4-hydroxy-5-methoxy-6-methyloxan-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])CC([H])(O)[C@]([H])(OC)C([H])(C)O5)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/C63H106O22/c1-18-23-35(5)59(67)80-44(26-22-21-25-34(4)47(20-3)69-12)32-45(81-60(68)36(6)24-19-2)31-42-27-29-43(30-28-42)82-61-57(73-16)54(51(71-14)39(9)77-61)85-62-56(72-15)53(49(66)37(7)76-62)84-63-58(74-17)55(52(40(10)78-63)79-41(11)64)83-48-33-46(65)50(70-13)38(8)75-48/h27-30,34-40,44-58,61-63,65-66H,18-26,31-33H2,1-17H3/t34?,35?,36?,37?,38?,39?,40?,44?,45?,46?,47?,48-,49+,50+,51+,52-,53?,54?,55?,56?,57?,58?,61+,62+,63+/m0/s1

InChI Key

DYFXSORVIFFEBD-MSHBSJEASA-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
O-glycosyl compound
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
Oxacycle
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	0.0034 g/L	ALOGPS
logP	5.59	ALOGPS
logP	10.16	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	248.58 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	307.59 m³·mol⁻¹	ChemAxon
Polarizability	135.6 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

78445113

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584909

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 KI (MMDBc0007032)

MOL for #<Metabolite:0x00007f46d80099e0>

3D MOL for #<Metabolite:0x00007f46d80099e0>

3D SDF for #<Metabolite:0x00007f46d80099e0>

3D-SDF for #<Metabolite:0x00007f46d80099e0>

PDB for #<Metabolite:0x00007f46d80099e0>

3D PDB for #<Metabolite:0x00007f46d80099e0>

SMILES for #<Metabolite:0x00007f46d80099e0>

INCHI for #<Metabolite:0x00007f46d80099e0>

Structure for #<Metabolite:0x00007f46d80099e0>

3D Structure for #<Metabolite:0x00007f46d80099e0>