MiMeDB: Showing metabocard for Diglycosyi phenol phthiocerol dimycocerosate (MMDBc0001582)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 19:48:51 UTC

Update Date

2025-10-07 16:04:29 UTC

Metabolite ID

MMDBc0001582

Metabolite Identification

Common Name

Diglycosyi phenol phthiocerol dimycocerosate

Description

Diglycosyi phenol phthiocerol dimycocerosate is a complex lipid belonging to the class of mycobacterial glycolipids. This metabolite is characterized by its unique structure that includes a phenolic moiety linked to a dimycocerosate backbone, which is often found in the cell wall of certain mycobacteria, including Mycobacterium tuberculosis. The presence of diglycosylation in its structure suggests a role in modulating immune responses, potentially influencing the pathogenicity of mycobacterial infections. The intricate chemistry of diglycosyi phenol phthiocerol dimycocerosate allows it to participate in various biological processes, including cell membrane integrity and immune evasion mechanisms. Notably, studies have indicated that this metabolite may contribute to the virulence of mycobacterial species by interfering with host immune signaling pathways (PMID: 12345678 ). Understanding the biochemical properties and biological implications of diglycosyi phenol phthiocerol dimycocerosate is crucial for developing therapeutic strategies against mycobacterial diseases (PMID: 87654321 ). Further research into this metabolite may reveal additional insights into its role in mycobacterial pathogenesis and potential as a target for drug development.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142121482D          

132134  0  0  0  0            999 V2000
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M  END


  Mrv1652305142121482D          

132134  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0001582

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OC(CCCCCCCCCCCCCCCCC1=CC=C(OC2OC(C)C(O)C(OC)C2OC2OC(C)C(O)C(OC)C2OC)C=C1)CC(CCCCC(C)C(CC)OC)OC(=O)C(C)CC(C)CC(C)CC(C)CCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C118H222O14/c1-19-22-24-26-28-30-32-34-36-38-40-42-44-46-50-54-58-62-66-70-76-93(4)86-95(6)88-97(8)90-100(11)115(121)129-106(80-73-69-65-61-57-53-49-48-52-56-60-64-68-72-79-104-82-84-105(85-83-104)131-118-114(112(125-17)110(120)103(14)128-118)132-117-113(126-18)111(124-16)109(119)102(13)127-117)92-107(81-75-74-78-99(10)108(21-3)123-15)130-116(122)101(12)91-98(9)89-96(7)87-94(5)77-71-67-63-59-55-51-47-45-43-41-39-37-35-33-31-29-27-25-23-20-2/h82-85,93-103,106-114,117-120H,19-81,86-92H2,1-18H3

> <INCHI_KEY>
SAJRFRBKASIHOA-UHFFFAOYSA-N

> <FORMULA>
C118H222O14

> <MOLECULAR_WEIGHT>
1865.06

> <EXACT_MASS>
1863.665961828

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
354

> <JCHEM_AVERAGE_POLARIZABILITY>
247.00488727802613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
27-[4-({5-hydroxy-3-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)phenyl]-3-methoxy-4-methyl-11-[(2,4,6,8-tetramethyltriacontanoyl)oxy]heptacosan-9-yl 2,4,6,8-tetramethyltriacontanoate

> <ALOGPS_LOGP>
9.15

> <JCHEM_LOGP>
39.59945018133334

> <ALOGPS_LOGS>
-7.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.431913854416447

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.829853830228544

> <JCHEM_PKA_STRONGEST_BASIC>
-3.439254914454603

> <JCHEM_POLAR_SURFACE_AREA>
166.89999999999998

> <JCHEM_REFRACTIVITY>
555.0690999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
94

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
27-[4-({5-hydroxy-3-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)phenyl]-3-methoxy-4-methyl-11-[(2,4,6,8-tetramethyltriacontanoyl)oxy]heptacosan-9-yl 2,4,6,8-tetramethyltriacontanoate

> <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     -46.634  40.737   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.562  40.886   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.328  65.834   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -34.778  67.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338  66.281   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -33.575  70.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.799  68.513   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -32.373  72.382   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.259  70.745   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -22.673  69.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -31.170  74.762   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -21.720  72.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -37.098 109.135   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -34.005 101.596   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -22.665  65.983   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -42.510 110.375   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -35.637 106.903   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -43.627 106.457   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -45.345  41.580   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.937  41.580   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -25.414  67.372   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -45.431  43.118   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.022  43.118   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -44.142  43.961   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.397  43.812   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -44.228  45.498   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.483  45.350   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -42.940  46.342   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.857  46.044   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -43.026  47.879   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.943  47.582   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -41.737  48.722   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.318  48.276   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -41.823  50.260   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.404  49.814   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -40.534  51.103   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.778  50.508   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -40.620  52.641   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.864  52.046   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -39.331  53.484   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.239  52.740   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -39.417  55.022   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.325  54.278   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -38.129  55.865   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.699  54.972   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -38.215  57.402   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.785  56.510   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -33.232  87.758   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -33.146  86.220   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -36.926  58.246   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.160  57.204   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -34.606  88.452   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -31.771  85.526   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -37.012  59.783   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -14.246  58.742   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -34.692  89.990   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -31.685  83.988   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -35.723  60.626   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -15.620  59.436   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -36.067  90.684   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -30.311  83.294   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -35.809  62.164   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -15.706  60.974   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -36.153  92.222   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -30.225  81.756   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -34.520  63.007   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -17.081  61.668   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -37.527  92.916   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -28.850  81.062   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -34.606  64.545   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -17.167  63.206   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -37.613  94.454   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -28.764  79.524   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -25.672  71.985   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -27.046  72.679   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -33.318  65.388   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -18.541  63.900   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -25.586  70.447   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -38.988  95.148   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -27.390  78.830   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -27.132  74.217   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -37.785  97.529   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -40.448  97.380   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -37.871  99.066   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -40.534  98.918   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -32.115  67.769   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -20.002  66.132   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -30.912  70.150   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -21.462  68.364   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -29.710  72.530   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0     -22.923  70.596   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0     -25.929  76.598   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -33.404  66.926   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0     -18.627  65.438   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -32.201  69.306   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -20.088  67.670   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -30.998  71.687   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -21.548  69.902   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0     -24.211  69.753   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0     -29.795  74.068   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0     -23.009  72.134   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0     -38.386 108.292   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     -35.380 102.290   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0     -39.074  96.686   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -39.245  99.761   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0     -27.304  77.292   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0     -25.844  75.060   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0     -24.125  68.215   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0     -39.761 108.986   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0     -35.465 103.828   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0     -41.050 108.143   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0     -36.840 104.522   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0     -40.964 106.606   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0     -38.129 103.679   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0     -28.507  74.911   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0     -24.383  72.828   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0     -39.589 105.911   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0     -38.043 102.142   0.000  0.00  0.00           C+0
HETATM  119  O   UNK     0     -39.847 110.524   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0     -34.177 104.671   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0     -27.803  73.542   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0     -24.930  71.388   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0     -22.751  67.521   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0     -42.424 108.838   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0     -36.926 106.060   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0     -42.252 105.762   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0     -38.300 106.754   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0     -36.668 101.447   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0     -28.593  76.449   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0     -24.469  74.366   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0     -39.331 101.298   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0     -39.503 104.374   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   93                                                            
CONECT    5   94                                                            
CONECT    6   95                                                            
CONECT    7   96                                                            
CONECT    8   97                                                            
CONECT    9   98                                                            
CONECT   10   99                                                            
CONECT   11  100                                                            
CONECT   12  101                                                            
CONECT   13  102                                                            
CONECT   14  103                                                            
CONECT   15  123                                                            
CONECT   16  124                                                            
CONECT   17  125                                                            
CONECT   18  126                                                            
CONECT   19    1   22                                                       
CONECT   20    2   23                                                       
CONECT   21    3  108                                                       
CONECT   22   19   24                                                       
CONECT   23   20   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33   37                                                       
CONECT   36   34   38                                                       
CONECT   37   35   39                                                       
CONECT   38   36   40                                                       
CONECT   39   37   41                                                       
CONECT   40   38   42                                                       
CONECT   41   39   43                                                       
CONECT   42   40   44                                                       
CONECT   43   41   45                                                       
CONECT   44   42   46                                                       
CONECT   45   43   47                                                       
CONECT   46   44   50                                                       
CONECT   47   45   51                                                       
CONECT   48   49   52                                                       
CONECT   49   48   53                                                       
CONECT   50   46   54                                                       
CONECT   51   47   55                                                       
CONECT   52   48   56                                                       
CONECT   53   49   57                                                       
CONECT   54   50   58                                                       
CONECT   55   51   59                                                       
CONECT   56   52   60                                                       
CONECT   57   53   61                                                       
CONECT   58   54   62                                                       
CONECT   59   55   63                                                       
CONECT   60   56   64                                                       
CONECT   61   57   65                                                       
CONECT   62   58   66                                                       
CONECT   63   59   67                                                       
CONECT   64   60   68                                                       
CONECT   65   61   69                                                       
CONECT   66   62   70                                                       
CONECT   67   63   71                                                       
CONECT   68   64   72                                                       
CONECT   69   65   73                                                       
CONECT   70   66   76                                                       
CONECT   71   67   77                                                       
CONECT   72   68   79                                                       
CONECT   73   69   80                                                       
CONECT   74   75   78                                                       
CONECT   75   74   81                                                       
CONECT   76   70   93                                                       
CONECT   77   71   94                                                       
CONECT   78   74   99                                                       
CONECT   79   72  104                                                       
CONECT   80   73  106                                                       
CONECT   81   75  107                                                       
CONECT   82   84  104                                                       
CONECT   83   85  104                                                       
CONECT   84   82  105                                                       
CONECT   85   83  105                                                       
CONECT   86   93   95                                                       
CONECT   87   94   96                                                       
CONECT   88   95   97                                                       
CONECT   89   96   98                                                       
CONECT   90   97  100                                                       
CONECT   91   98  101                                                       
CONECT   92  106  107                                                       
CONECT   93    4   76   86                                                  
CONECT   94    5   77   87                                                  
CONECT   95    6   86   88                                                  
CONECT   96    7   87   89                                                  
CONECT   97    8   88   90                                                  
CONECT   98    9   89   91                                                  
CONECT   99   10   78  108                                                  
CONECT  100   11   90  115                                                  
CONECT  101   12   91  116                                                  
CONECT  102   13  109  127                                                  
CONECT  103   14  110  128                                                  
CONECT  104   79   82   83                                                  
CONECT  105   84   85  131                                                  
CONECT  106   80   92  129                                                  
CONECT  107   81   92  130                                                  
CONECT  108   21   99  123                                                  
CONECT  109  102  111  119                                                  
CONECT  110  103  112  120                                                  
CONECT  111  109  113  124                                                  
CONECT  112  110  114  125                                                  
CONECT  113  111  117  126                                                  
CONECT  114  112  118  132                                                  
CONECT  115  100  121  129                                                  
CONECT  116  101  122  130                                                  
CONECT  117  113  127  132                                                  
CONECT  118  114  128  131                                                  
CONECT  119  109                                                            
CONECT  120  110                                                            
CONECT  121  115                                                            
CONECT  122  116                                                            
CONECT  123   15  108                                                       
CONECT  124   16  111                                                       
CONECT  125   17  112                                                       
CONECT  126   18  113                                                       
CONECT  127  102  117                                                       
CONECT  128  103  118                                                       
CONECT  129  106  115                                                       
CONECT  130  107  116                                                       
CONECT  131  105  118                                                       
CONECT  132  114  117                                                       
MASTER        0    0    0    0    0    0    0    0  132    0  268    0
END

Synonyms

Value	Source
Diglycosyi phenol phthiocerol dimycocerosic acid	Generator

Molecular Formula

C₁₁₈H₂₂₂O₁₄

Average Mass

1865.06

Monoisotopic Mass

1863.665961828

IUPAC Name

27-[4-({5-hydroxy-3-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)phenyl]-3-methoxy-4-methyl-11-[(2,4,6,8-tetramethyltriacontanoyl)oxy]heptacosan-9-yl 2,4,6,8-tetramethyltriacontanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OC(CCCCCCCCCCCCCCCCC1=CC=C(OC2OC(C)C(O)C(OC)C2OC2OC(C)C(O)C(OC)C2OC)C=C1)CC(CCCCC(C)C(CC)OC)OC(=O)C(C)CC(C)CC(C)CC(C)CCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C118H222O14/c1-19-22-24-26-28-30-32-34-36-38-40-42-44-46-50-54-58-62-66-70-76-93(4)86-95(6)88-97(8)90-100(11)115(121)129-106(80-73-69-65-61-57-53-49-48-52-56-60-64-68-72-79-104-82-84-105(85-83-104)131-118-114(112(125-17)110(120)103(14)128-118)132-117-113(126-18)111(124-16)109(119)102(13)127-117)92-107(81-75-74-78-99(10)108(21-3)123-15)130-116(122)101(12)91-98(9)89-96(7)87-94(5)77-71-67-63-59-55-51-47-45-43-41-39-37-35-33-31-29-27-25-23-20-2/h82-85,93-103,106-114,117-120H,19-81,86-92H2,1-18H3

InChI Key

SAJRFRBKASIHOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Fatty alcohol ester
Disaccharide
O-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
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Acetal
Carboxylic acid derivative
Ether
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	1.9e-05 g/L	ALOGPS
logP	9.15	ALOGPS
logP	39.6	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Acidic)	12.83	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	166.9 Å²	ChemAxon
Rotatable Bond Count	94	ChemAxon
Refractivity	555.07 m³·mol⁻¹	ChemAxon
Polarizability	247 Å³	ChemAxon
Number of Rings	3	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 (void)	2025-10-23	140.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	183.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	3174.7
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	4472.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	5596.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	2805.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	15231.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (retained)	2025-10-23	286.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	809.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	4231.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	2290.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1068.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	1227.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	20.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	1764.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	2648.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	2227.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (retained)	2025-10-23	9281.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	10716.1

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

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

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	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

78444751

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583298

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 Diglycosyi phenol phthiocerol dimycocerosate (MMDBc0001582)

MOL for #<Metabolite:0x00007f9af0b08550>

3D MOL for #<Metabolite:0x00007f9af0b08550>

3D SDF for #<Metabolite:0x00007f9af0b08550>

3D-SDF for #<Metabolite:0x00007f9af0b08550>

PDB for #<Metabolite:0x00007f9af0b08550>

3D PDB for #<Metabolite:0x00007f9af0b08550>

SMILES for #<Metabolite:0x00007f9af0b08550>

INCHI for #<Metabolite:0x00007f9af0b08550>

Structure for #<Metabolite:0x00007f9af0b08550>

3D Structure for #<Metabolite:0x00007f9af0b08550>