MiMeDB: Showing metabocard for PGL K8 (MMDBc0002304)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:45:38 UTC

Update Date

2022-08-31 06:19:12 UTC

Metabolite ID

MMDBc0002304

Metabolite Identification

Common Name

PGL K8

Description

PGL K8 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 K8.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122452D          

 92 95  0  0  1  0            999 V2000
    2.6961    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    9.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2539   11.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789   19.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   17.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2039   18.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    9.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1539   17.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6789   15.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2836   12.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   12.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   11.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   12.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   14.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4914   14.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   14.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   13.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   11.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1414   16.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2539   14.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3289   18.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6789   18.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2039   17.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   12.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2039   15.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   12.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14  1  1  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 29  4  1  0  0  0  0
 29 21  1  0  0  0  0
 30  5  1  0  0  0  0
 30 19  1  0  0  0  0
 31  6  1  0  0  0  0
 31 20  1  0  0  0  0
 32  7  1  0  0  0  0
 33  8  1  0  0  0  0
 34  9  1  0  0  0  0
 35 23  2  0  0  0  0
 35 24  1  0  0  0  0
 35 27  1  0  0  0  0
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 37 22  1  0  0  0  0
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M  END


  Mrv1652305142122452D          

 92 95  0  0  1  0            999 V2000
    2.6961    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    9.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7289   15.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2039   17.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   12.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   14.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789   17.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2039   15.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   12.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   10.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   10.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5039   19.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   17.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289   18.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   13.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   14.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   11.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7414   19.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914   16.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664   17.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5039   18.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   15.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289   17.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7414   17.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914   14.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664   16.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5039   17.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   14.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289   15.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 29  4  1  0  0  0  0
 29 21  1  0  0  0  0
 30  5  1  0  0  0  0
 30 19  1  0  0  0  0
 31  6  1  0  0  0  0
 31 20  1  0  0  0  0
 32  7  1  0  0  0  0
 33  8  1  0  0  0  0
 34  9  1  0  0  0  0
 35 23  2  0  0  0  0
 35 24  1  0  0  0  0
 35 27  1  0  0  0  0
 36 25  2  0  0  0  0
 36 26  1  0  0  0  0
 37 22  1  0  0  0  0
 37 28  1  0  0  0  0
 38 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39 16  1  0  0  0  0
 39 29  1  0  0  0  0
 40 32  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
 51 46  1  0  0  0  0
 52 47  1  0  0  0  0
 53 48  1  0  0  0  0
 40 54  1  1  0  0  0
 41 55  1  6  0  0  0
 42 56  1  6  0  0  0
 57 43  1  0  0  0  0
 58 49  2  0  0  0  0
 59 50  2  0  0  0  0
 60 10  1  0  0  0  0
 60 39  1  0  0  0  0
 61 11  1  0  0  0  0
 61 46  1  0  0  0  0
 62 12  1  0  0  0  0
 62 47  1  0  0  0  0
 63 13  1  0  0  0  0
 63 48  1  0  0  0  0
 64 32  1  0  0  0  0
 64 51  1  0  0  0  0
 65 33  1  0  0  0  0
 65 52  1  0  0  0  0
 66 34  1  0  0  0  0
 66 53  1  0  0  0  0
 67 37  1  0  0  0  0
 67 49  1  0  0  0  0
 68 38  1  0  0  0  0
 68 50  1  0  0  0  0
 69 36  1  0  0  0  0
 52 69  1  6  0  0  0
 70 45  1  0  0  0  0
 51 70  1  6  0  0  0
 71 44  1  0  0  0  0
 53 71  1  6  0  0  0
 72 29  1  0  0  0  0
 73 30  1  0  0  0  0
 74 31  1  0  0  0  0
 75 32  1  0  0  0  0
 76 33  1  0  0  0  0
 77 34  1  0  0  0  0
 78 37  1  0  0  0  0
 79 38  1  0  0  0  0
 80 39  1  0  0  0  0
 40 81  1  6  0  0  0
 41 82  1  1  0  0  0
 42 83  1  1  0  0  0
 84 43  1  0  0  0  0
 85 44  1  0  0  0  0
 86 45  1  0  0  0  0
 87 46  1  0  0  0  0
 88 47  1  0  0  0  0
 89 48  1  0  0  0  0
 51 90  1  1  0  0  0
 52 91  1  1  0  0  0
 53 92  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002304

> <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])(O)C([H])(O[C@@]3([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]4([H])OC([H])(C)[C@]([H])(O)C([H])(O)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/C53H90O18/c1-14-19-30(5)49(58)67-37(22-18-17-21-29(4)39(16-3)60-10)28-38(68-50(59)31(6)20-15-2)27-35-23-25-36(26-24-35)69-52-47(62-12)44(41(55)33(8)65-52)71-53-48(63-13)45(42(56)34(9)66-53)70-51-46(61-11)43(57)40(54)32(7)64-51/h23-26,29-34,37-48,51-57H,14-22,27-28H2,1-13H3/t29?,30?,31?,32?,33?,34?,37?,38?,39?,40-,41+,42+,43?,44?,45?,46?,47?,48?,51+,52+,53+/m0/s1

> <INCHI_KEY>
NHXHDQFTVZUNTA-IHDDPFCSSA-N

> <FORMULA>
C53H90O18

> <MOLECULAR_WEIGHT>
1015.285

> <EXACT_MASS>
1014.612716058

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
113.86327532010462

> <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,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
8.256446699333331

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.992113489391684

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.486296502098224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5614107098088756

> <JCHEM_POLAR_SURFACE_AREA>
225.81999999999996

> <JCHEM_REFRACTIVITY>
259.5821

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-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                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       5.033  18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.897  17.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.653  18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.343  22.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.360  21.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.207  21.147   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.067  37.152   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.827  31.817   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.447  34.484   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.343  17.146   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -22.687  31.817   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.137  25.148   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.067  29.149   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.263  19.814   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.883  19.814   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.263  22.481   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.723  22.481   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.723  19.814   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.897  19.814   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.033  21.147   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.953  23.815   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.977  27.816   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.977  25.148   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.517  27.816   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.517  25.148   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  26.482   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.357  25.148   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.573  21.147   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.953  21.147   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  21.147   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.837  35.818   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.597  30.483   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.217  33.150   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.207  26.482   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.287  26.482   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.413  23.815   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.897  25.148   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.343  19.814   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -20.377  35.818   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.137  30.483   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -15.757  33.150   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -21.147  34.484   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.907  29.149   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -16.527  31.817   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -20.377  33.150   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.137  27.816   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -15.757  30.483   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.413  21.147   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.897  22.481   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.837  33.150   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.597  27.816   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -14.217  30.483   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -21.147  37.152   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -11.907  31.817   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -16.527  34.484   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -22.687  34.484   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -0.357  19.814   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -0.651  21.576   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.573  18.480   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -21.147  31.817   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -11.907  26.482   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -16.527  29.149   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -18.067  34.484   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -8.827  29.149   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -13.447  31.817   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -0.357  22.481   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -2.667  23.815   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -8.827  26.482   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -18.067  31.817   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -13.447  29.149   0.000  0.00  0.00           O+0
HETATM   72  H   UNK     0       5.803  22.481   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.183  19.814   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.437  19.814   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0     -19.607  37.152   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0     -10.367  31.817   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0     -14.987  34.484   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.183  25.148   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.127  26.482   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.113  21.147   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0     -21.917  35.818   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0     -12.677  30.483   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0     -17.297  33.150   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0     -19.607  34.484   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.367  29.149   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0     -14.987  31.817   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -21.917  33.150   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0     -12.677  27.816   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0     -17.297  30.483   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0     -19.607  31.817   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0     -10.367  26.482   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0     -14.987  29.149   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10   60                                                            
CONECT   11   61                                                            
CONECT   12   62                                                            
CONECT   13   63                                                            
CONECT   14    1   19                                                       
CONECT   15    2   20                                                       
CONECT   16    3   39                                                       
CONECT   17   18   21                                                       
CONECT   18   17   22                                                       
CONECT   19   14   30                                                       
CONECT   20   15   31                                                       
CONECT   21   17   29                                                       
CONECT   22   18   37                                                       
CONECT   23   25   35                                                       
CONECT   24   26   35                                                       
CONECT   25   23   36                                                       
CONECT   26   24   36                                                       
CONECT   27   35   38                                                       
CONECT   28   37   38                                                       
CONECT   29    4   21   39   72                                             
CONECT   30    5   19   49   73                                             
CONECT   31    6   20   50   74                                             
CONECT   32    7   40   64   75                                             
CONECT   33    8   41   65   76                                             
CONECT   34    9   42   66   77                                             
CONECT   35   23   24   27                                                  
CONECT   36   25   26   69                                                  
CONECT   37   22   28   67   78                                             
CONECT   38   27   28   68   79                                             
CONECT   39   16   29   60   80                                             
CONECT   40   32   43   54   81                                             
CONECT   41   33   44   55   82                                             
CONECT   42   34   45   56   83                                             
CONECT   43   40   46   57   84                                             
CONECT   44   41   47   71   85                                             
CONECT   45   42   48   70   86                                             
CONECT   46   43   51   61   87                                             
CONECT   47   44   52   62   88                                             
CONECT   48   45   53   63   89                                             
CONECT   49   30   58   67                                                  
CONECT   50   31   59   68                                                  
CONECT   51   46   64   70   90                                             
CONECT   52   47   65   69   91                                             
CONECT   53   48   66   71   92                                             
CONECT   54   40                                                            
CONECT   55   41                                                            
CONECT   56   42                                                            
CONECT   57   43                                                            
CONECT   58   49                                                            
CONECT   59   50                                                            
CONECT   60   10   39                                                       
CONECT   61   11   46                                                       
CONECT   62   12   47                                                       
CONECT   63   13   48                                                       
CONECT   64   32   51                                                       
CONECT   65   33   52                                                       
CONECT   66   34   53                                                       
CONECT   67   37   49                                                       
CONECT   68   38   50                                                       
CONECT   69   36   52                                                       
CONECT   70   45   51                                                       
CONECT   71   44   53                                                       
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   47                                                            
CONECT   89   48                                                            
CONECT   90   51                                                            
CONECT   91   52                                                            
CONECT   92   53                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  190    0
END

Synonyms

Not Available

Molecular Formula

C₅₃H₉₀O₁₈

Average Mass

1015.285

Monoisotopic Mass

1014.612716058

IUPAC Name

1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-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])(O)C([H])(O[C@@]3([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]4([H])OC([H])(C)[C@]([H])(O)C([H])(O)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/C53H90O18/c1-14-19-30(5)49(58)67-37(22-18-17-21-29(4)39(16-3)60-10)28-38(68-50(59)31(6)20-15-2)27-35-23-25-36(26-24-35)69-52-47(62-12)44(41(55)33(8)65-52)71-53-48(63-13)45(42(56)34(9)66-53)70-51-46(61-11)43(57)40(54)32(7)64-51/h23-26,29-34,37-48,51-57H,14-22,27-28H2,1-13H3/t29?,30?,31?,32?,33?,34?,37?,38?,39?,40-,41+,42+,43?,44?,45?,46?,47?,48?,51+,52+,53+/m0/s1

InChI Key

NHXHDQFTVZUNTA-IHDDPFCSSA-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
Phenoxy compound
Phenol ether
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Oxane
Carboxylic acid ester
Secondary alcohol
Ether
Oxacycle
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	0.01 g/L	ALOGPS
logP	5.63	ALOGPS
logP	8.26	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	225.82 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	259.58 m³·mol⁻¹	ChemAxon
Polarizability	113.86 Å³	ChemAxon
Number of Rings	4	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

78445487

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583512

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 K8 (MMDBc0002304)

MOL for #<Metabolite:0x0000559d05112428>

3D MOL for #<Metabolite:0x0000559d05112428>

3D SDF for #<Metabolite:0x0000559d05112428>

3D-SDF for #<Metabolite:0x0000559d05112428>

PDB for #<Metabolite:0x0000559d05112428>

3D PDB for #<Metabolite:0x0000559d05112428>

SMILES for #<Metabolite:0x0000559d05112428>

INCHI for #<Metabolite:0x0000559d05112428>

Structure for #<Metabolite:0x0000559d05112428>

3D Structure for #<Metabolite:0x0000559d05112428>