MiMeDB: Showing metabocard for GGL 1 (MMDBc0005665)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:11:25 UTC

Update Date

2022-08-31 06:24:19 UTC

Metabolite ID

MMDBc0005665

Metabolite Identification

Common Name

GGL 1

Description

GGL 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

MOL SDF PDB SMILES InChI


  Mrv1652305152101112D          

 75 76  0  0  1  0            999 V2000
  -12.8605    3.3000    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    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
   -7.1447    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
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 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
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 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
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 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 37  3  1  0  0  0  0
 37  5  1  0  0  0  0
 37 29  1  0  0  0  0
 38  4  1  0  0  0  0
 38  6  1  0  0  0  0
 38 30  1  0  0  0  0
 39 34  1  0  0  0  0
 39 35  1  0  0  0  0
 40 33  1  1  0  0  0
 41 36  1  1  0  0  0
 42 40  1  0  0  0  0
 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


  Mrv1652305152101112D          

 75 76  0  0  1  0            999 V2000
  -12.8605    3.3000    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    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
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  6  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
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 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
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 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
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 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

$$$$

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

Synonyms

Not Available

Molecular Formula

C₄₉H₉₆O₁₃

Average Mass

893.294

Monoisotopic Mass

892.685093151

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 Number

Not 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 Key

SJHIYHMEUJZKFH-ACZLAUBYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosyldialkylglycerols

Alternative Parents

Substituents

Glycosyldialkylglycerol
Disaccharide
Glycosyl compound
O-glycosyl compound
Glycerol ether
Oxane
Secondary alcohol
Acetal
Polyol
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	7.36	ALOGPS
logP	9.8	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	242.11 m³·mol⁻¹	ChemAxon
Polarizability	111.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

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

78445090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584485

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 GGL 1 (MMDBc0005665)

MOL for #<Metabolite:0x00007fdb71769978>

3D MOL for #<Metabolite:0x00007fdb71769978>

3D SDF for #<Metabolite:0x00007fdb71769978>

3D-SDF for #<Metabolite:0x00007fdb71769978>

PDB for #<Metabolite:0x00007fdb71769978>

3D PDB for #<Metabolite:0x00007fdb71769978>

SMILES for #<Metabolite:0x00007fdb71769978>

INCHI for #<Metabolite:0x00007fdb71769978>

Structure for #<Metabolite:0x00007fdb71769978>

3D Structure for #<Metabolite:0x00007fdb71769978>