NP-MRD: Showing NP-Card for 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 (NP0244968)

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Record Information

Version

1.0

Created at

2022-09-07 05:52:39 UTC

Updated at

2022-09-07 05:52:39 UTC

NP-MRD ID

NP0244968

Secondary Accession Numbers

None

Natural Product Identification

Common 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

Description

Diglycosyi phenol phthiocerol dimycocerosate 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. It was first documented in 2016 (PMID: 27503643). Based on a literature review very few articles have been published on Diglycosyi phenol phthiocerol dimycocerosate (PMID: 28282458).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072207522D          

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M  END


  Mrv1652309072207522D          

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M  END
> <DATABASE_ID>
NP0244968

> <DATABASE_NAME>
NP-MRD

> <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

> <JCHEM_LOGP>
39.59945018133334

> <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

> <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                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.291 -65.523   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -64.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.088 -63.142   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.799 -62.299   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.885 -60.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.597 -59.918   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.683 -58.381   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.394 -57.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.480 -56.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.191 -55.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.277 -53.619   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.988 -52.776   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.074 -51.238   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.786 -50.395   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.872 -48.858   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.417 -48.014   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.331 -46.477   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.620 -45.634   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.534 -44.096   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.823 -43.253   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.737 -41.715   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.025 -40.872   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.939 -39.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.565 -38.640   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.228 -38.491   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.142 -36.954   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.768 -36.259   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.431 -36.110   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.345 -34.573   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.970 -33.878   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.634 -33.730   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.548 -32.192   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.173 -31.498   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.836 -31.349   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.540 -32.718   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.750 -29.811   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.039 -28.968   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.953 -27.430   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.579 -26.736   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.493 -25.198   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.118 -24.504   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.032 -22.966   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.658 -22.272   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.572 -20.734   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.197 -20.040   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.111 -18.502   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.737 -17.808   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.651 -16.270   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.276 -15.576   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.190 -14.038   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.184 -13.344   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.270 -11.806   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.645 -11.112   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.731  -9.574   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.105  -8.880   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.191  -7.342   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.902  -6.499   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.988  -4.962   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -3.363  -4.267   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.652  -5.110   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -6.026  -4.416   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.315  -5.259   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.112  -2.878   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -7.487  -2.184   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -4.823  -2.035   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.909  -0.498   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -6.284   0.197   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.449  -2.730   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -2.160  -1.886   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -2.246  -0.349   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -3.621   0.346   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -3.707   1.883   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -5.081   2.578   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -2.418   2.726   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -2.504   4.264   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -1.043   2.032   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       0.245   2.875   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       0.159   4.413   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -0.957   0.494   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       0.417  -0.200   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       1.706   0.643   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -0.528  -7.194   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -0.442  -8.731   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      11.414 -29.662   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      11.499 -31.200   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      10.211 -32.043   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      10.297 -33.581   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      11.671 -34.275   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      11.757 -35.813   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      13.132 -36.507   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      14.670 -36.582   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      13.218 -38.045   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      11.929 -38.888   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      12.015 -40.426   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      14.592 -38.739   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      14.678 -40.277   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      12.874 -31.894   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0      12.960 -33.432   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      12.413 -34.872   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      14.334 -34.126   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      15.623 -33.283   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      14.420 -35.664   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      15.795 -36.358   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      17.084 -35.515   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      15.881 -37.896   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      17.255 -38.590   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      18.544 -37.747   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      17.341 -40.128   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      18.716 -40.822   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      20.005 -39.979   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      18.802 -42.360   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      20.176 -43.054   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      20.262 -44.592   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      21.637 -45.286   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      21.723 -46.824   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      23.097 -47.518   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      23.183 -49.056   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      24.558 -49.750   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      24.644 -51.288   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      26.018 -51.982   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      26.104 -53.520   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      27.479 -54.214   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      27.565 -55.752   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      28.939 -56.446   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0      29.025 -57.984   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0      30.400 -58.678   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0      30.486 -60.216   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0      31.860 -60.910   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      31.946 -62.448   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      33.321 -63.142   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0      33.406 -64.680   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0      34.781 -65.374   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   84                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   83                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   82                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   68                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   68                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   65   59   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   79                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   79                                                  
CONECT   77   76   78                                                       
CONECT   78   77                                                            
CONECT   79   76   70   80                                                  
CONECT   80   79   81                                                       
CONECT   81   80                                                            
CONECT   82   57   83                                                       
CONECT   83   82   54                                                       
CONECT   84   37   85                                                       
CONECT   85   84   86   97                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   93   95                                                  
CONECT   93   92   94                                                       
CONECT   94   93                                                            
CONECT   95   92   96                                                       
CONECT   96   95                                                            
CONECT   97   85   98                                                       
CONECT   98   97   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100  103                                                       
CONECT  103  102  104  105                                                  
CONECT  104  103                                                            
CONECT  105  103  106                                                       
CONECT  106  105  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106  109                                                       
CONECT  109  108  110  111                                                  
CONECT  110  109                                                            
CONECT  111  109  112                                                       
CONECT  112  111  113                                                       
CONECT  113  112  114                                                       
CONECT  114  113  115                                                       
CONECT  115  114  116                                                       
CONECT  116  115  117                                                       
CONECT  117  116  118                                                       
CONECT  118  117  119                                                       
CONECT  119  118  120                                                       
CONECT  120  119  121                                                       
CONECT  121  120  122                                                       
CONECT  122  121  123                                                       
CONECT  123  122  124                                                       
CONECT  124  123  125                                                       
CONECT  125  124  126                                                       
CONECT  126  125  127                                                       
CONECT  127  126  128                                                       
CONECT  128  127  129                                                       
CONECT  129  128  130                                                       
CONECT  130  129  131                                                       
CONECT  131  130  132                                                       
CONECT  132  131                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  268    0
END

View in JSmol

Synonyms

Value	Source
Diglycosyi phenol phthiocerol dimycocerosic acid	Generator

Chemical Formula

C₁₁₈H₂₂₂O₁₄

Average Mass

1865.0600 Da

Monoisotopic Mass

1863.66596 Da

IUPAC Name

Not Available

Traditional Name

Not Available

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

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

Not Available

References

General References

Sharma S, Ryndak MB, Aggarwal AN, Yadav R, Sethi S, Masih S, Laal S, Verma I: Transcriptome analysis of mycobacteria in sputum samples of pulmonary tuberculosis patients. PLoS One. 2017 Mar 10;12(3):e0173508. doi: 10.1371/journal.pone.0173508. eCollection 2017. [PubMed:28282458 ]
Rens C, Laval F, Daffe M, Denis O, Frita R, Baulard A, Wattiez R, Lefevre P, Fontaine V: Effects of Lipid-Lowering Drugs on Vancomycin Susceptibility of Mycobacteria. Antimicrob Agents Chemother. 2016 Sep 23;60(10):6193-9. doi: 10.1128/AAC.00872-16. Print 2016 Oct. [PubMed:27503643 ]
LOTUS database [Link]

Showing NP-Card for 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 (NP0244968)

MOL for NP0244968 (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)

3D MOL for NP0244968 (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)

3D SDF for NP0244968 (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)

3D-SDF for NP0244968 (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)

PDB for NP0244968 (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)

3D PDB for NP0244968 (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)

SMILES for NP0244968 (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)

INCHI for NP0244968 (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)

Structure for NP0244968 (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)

3D Structure for NP0244968 (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)