Showing metabocard for GGL 1 (MMDBc0005665)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:11:25 UTC
Update Date2022-08-31 06:24:19 UTC
Metabolite IDMMDBc0005665
Metabolite Identification
Common NameGGL 1
DescriptionGGL 1 belongs to the class of organic compounds known as glycosyldialkylglycerols. These are glycosylglycerols carrying exactly two fatty acyl chains attached to the glycerol moiety through an ether linkage. Based on a literature review very few articles have been published on GGL 1.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f53943d3620>


  Mrv1652305152101112D          

 75 76  0  0  1  0            999 V2000
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   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for #<Metabolite:0x00007f53943d3620>

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3D SDF for #<Metabolite:0x00007f53943d3620>

  Mrv1652305152101112D          

 75 76  0  0  1  0            999 V2000
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 43 41  1  0  0  0  0
 44 42  1  0  0  0  0
 45 43  1  0  0  0  0
 46 44  1  0  0  0  0
 47 45  1  0  0  0  0
 48 47  1  0  0  0  0
 49 46  1  0  0  0  0
 50 33  1  0  0  0  0
 42 51  1  6  0  0  0
 43 52  1  6  0  0  0
 44 53  1  6  0  0  0
 45 54  1  6  0  0  0
 46 55  1  6  0  0  0
 47 56  1  6  0  0  0
 57 31  1  0  0  0  0
 57 34  1  0  0  0  0
 58 32  1  0  0  0  0
 58 39  1  0  0  0  0
 59 35  1  0  0  0  0
 48 59  1  1  0  0  0
 60 36  1  0  0  0  0
 49 60  1  1  0  0  0
 61 40  1  0  0  0  0
 61 49  1  0  0  0  0
 62 41  1  0  0  0  0
 62 48  1  0  0  0  0
 63 37  1  0  0  0  0
 64 38  1  0  0  0  0
 65 39  1  0  0  0  0
 40 66  1  6  0  0  0
 41 67  1  6  0  0  0
 42 68  1  1  0  0  0
 43 69  1  1  0  0  0
 44 70  1  6  0  0  0
 45 71  1  6  0  0  0
 46 72  1  1  0  0  0
 47 73  1  1  0  0  0
 48 74  1  6  0  0  0
 49 75  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005665

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CC)CCCCCCCCCCCCCOCC([H])(CO[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OCCCCCCCCCCCCCC([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C49H96O13/c1-5-37(3)29-25-21-17-13-9-7-11-15-19-23-27-31-57-34-39(58-32-28-24-20-16-12-8-10-14-18-22-26-30-38(4)6-2)35-59-48-47(56)45(54)43(52)41(62-48)36-60-49-46(55)44(53)42(51)40(33-50)61-49/h37-56H,5-36H2,1-4H3/t37?,38?,39?,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-/m1/s1

> <INCHI_KEY>
SJHIYHMEUJZKFH-ACZLAUBYSA-N

> <FORMULA>
C49H96O13

> <MOLECULAR_WEIGHT>
893.294

> <EXACT_MASS>
892.685093151

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
111.95333262455941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{2,3-bis[(14-methylhexadecyl)oxy]propoxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
7.36

> <JCHEM_LOGP>
9.79705187533333

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432925063806522

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.9107005469517

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999998

> <JCHEM_REFRACTIVITY>
242.11350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{2,3-bis[(14-methylhexadecyl)oxy]propoxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f53943d3620>
Download
PDB for #<Metabolite:0x00007f53943d3620>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -24.006   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -22.673   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   63  H   UNK     0     -22.673   5.390   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      21.339   7.700   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5    1   37                                                       
CONECT    6    2   38                                                       
CONECT    7    9   11                                                       
CONECT    8   10   12                                                       
CONECT    9    7   13                                                       
CONECT   10    8   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   37                                                       
CONECT   30   26   38                                                       
CONECT   31   27   57                                                       
CONECT   32   28   58                                                       
CONECT   33   40   50                                                       
CONECT   34   39   57                                                       
CONECT   35   39   59                                                       
CONECT   36   41   60                                                       
CONECT   37    3    5   29   63                                             
CONECT   38    4    6   30   64                                             
CONECT   39   34   35   58   65                                             
CONECT   40   33   42   61   66                                             
CONECT   41   36   43   62   67                                             
CONECT   42   40   44   51   68                                             
CONECT   43   41   45   52   69                                             
CONECT   44   42   46   53   70                                             
CONECT   45   43   47   54   71                                             
CONECT   46   44   49   55   72                                             
CONECT   47   45   48   56   73                                             
CONECT   48   47   59   62   74                                             
CONECT   49   46   60   61   75                                             
CONECT   50   33                                                            
CONECT   51   42                                                            
CONECT   52   43                                                            
CONECT   53   44                                                            
CONECT   54   45                                                            
CONECT   55   46                                                            
CONECT   56   47                                                            
CONECT   57   31   34                                                       
CONECT   58   32   39                                                       
CONECT   59   35   48                                                       
CONECT   60   36   49                                                       
CONECT   61   40   49                                                       
CONECT   62   41   48                                                       
CONECT   63   37                                                            
CONECT   64   38                                                            
CONECT   65   39                                                            
CONECT   66   40                                                            
CONECT   67   41                                                            
CONECT   68   42                                                            
CONECT   69   43                                                            
CONECT   70   44                                                            
CONECT   71   45                                                            
CONECT   72   46                                                            
CONECT   73   47                                                            
CONECT   74   48                                                            
CONECT   75   49                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  152    0
END

Download
3D PDB for #<Metabolite:0x00007f53943d3620>
Download
SMILES for #<Metabolite:0x00007f53943d3620>
[H]C(C)(CC)CCCCCCCCCCCCCOCC([H])(CO[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OCCCCCCCCCCCCCC([H])(C)CC
Download
INCHI for #<Metabolite:0x00007f53943d3620>
InChI=1S/C49H96O13/c1-5-37(3)29-25-21-17-13-9-7-11-15-19-23-27-31-57-34-39(58-32-28-24-20-16-12-8-10-14-18-22-26-30-38(4)6-2)35-59-48-47(56)45(54)43(52)41(62-48)36-60-49-46(55)44(53)42(51)40(33-50)61-49/h37-56H,5-36H2,1-4H3/t37?,38?,39?,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-/m1/s1
Download
SynonymsNot Available
Molecular FormulaC49H96O13
Average Mass893.294
Monoisotopic Mass892.685093151
IUPAC Name(2R,3R,4S,5S,6R)-2-{2,3-bis[(14-methylhexadecyl)oxy]propoxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
Traditional Name(2R,3R,4S,5S,6R)-2-{2,3-bis[(14-methylhexadecyl)oxy]propoxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]C(C)(CC)CCCCCCCCCCCCCOCC([H])(CO[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OCCCCCCCCCCCCCC([H])(C)CC
InChI Identifier
InChI=1S/C49H96O13/c1-5-37(3)29-25-21-17-13-9-7-11-15-19-23-27-31-57-34-39(58-32-28-24-20-16-12-8-10-14-18-22-26-30-38(4)6-2)35-59-48-47(56)45(54)43(52)41(62-48)36-60-49-46(55)44(53)42(51)40(33-50)61-49/h37-56H,5-36H2,1-4H3/t37?,38?,39?,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-/m1/s1
InChI KeySJHIYHMEUJZKFH-ACZLAUBYSA-N