MiMeDB: Showing metabocard for GGL 3 (MMDBc0010358)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:34:19 UTC

Update Date

2025-10-07 16:05:44 UTC

Metabolite ID

MMDBc0010358

Metabolite Identification

Common Name

GGL 3

Description

GGL 3 is a metabolite belonging to the class of organic compounds. There is limited literature available on this metabolite, indicating a need for further research to understand its properties and potential biological significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104342D          

 58 59  0  0  1  0            999 V2000
   -7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   14.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 20  2  1  0  0  0  0
 20  4  1  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  1  0  0  0
 24 19  1  1  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 28  1  0  0  0  0
 33 16  1  0  0  0  0
 34 21  2  0  0  0  0
 35 22  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 27 38  1  6  0  0  0
 28 39  1  6  0  0  0
 29 40  1  1  0  0  0
 41 15  1  0  0  0  0
 41 17  1  0  0  0  0
 42 19  1  0  0  0  0
 42 21  1  0  0  0  0
 43 18  1  0  0  0  0
 31 43  1  6  0  0  0
 44 23  1  0  0  0  0
 44 31  1  0  0  0  0
 45 24  1  0  0  0  0
 45 32  1  0  0  0  0
 30 46  1  6  0  0  0
 46 32  1  0  0  0  0
 47 20  1  0  0  0  0
 48 22  1  0  0  0  0
 23 49  1  6  0  0  0
 24 50  1  6  0  0  0
 25 51  1  1  0  0  0
 26 52  1  1  0  0  0
 27 53  1  6  0  0  0
 28 54  1  1  0  0  0
 29 55  1  6  0  0  0
 30 56  1  6  0  0  0
 31 57  1  1  0  0  0
 58 32  1  0  0  0  0
M  END


  Mrv1652305152104342D          

 58 59  0  0  1  0            999 V2000
   -7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   14.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 20  2  1  0  0  0  0
 20  4  1  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  1  0  0  0
 24 19  1  1  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 28  1  0  0  0  0
 33 16  1  0  0  0  0
 34 21  2  0  0  0  0
 35 22  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 27 38  1  6  0  0  0
 28 39  1  6  0  0  0
 29 40  1  1  0  0  0
 41 15  1  0  0  0  0
 41 17  1  0  0  0  0
 42 19  1  0  0  0  0
 42 21  1  0  0  0  0
 43 18  1  0  0  0  0
 31 43  1  6  0  0  0
 44 23  1  0  0  0  0
 44 31  1  0  0  0  0
 45 24  1  0  0  0  0
 45 32  1  0  0  0  0
 30 46  1  6  0  0  0
 46 32  1  0  0  0  0
 47 20  1  0  0  0  0
 48 22  1  0  0  0  0
 23 49  1  6  0  0  0
 24 50  1  6  0  0  0
 25 51  1  1  0  0  0
 26 52  1  1  0  0  0
 27 53  1  6  0  0  0
 28 54  1  1  0  0  0
 29 55  1  6  0  0  0
 30 56  1  6  0  0  0
 31 57  1  1  0  0  0
 58 32  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010358

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CC)CCCCCCCCCCCOCC([H])(O)CO[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(OC2([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C32H60O14/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-41-17-22(35)18-43-31-29(40)30(26(37)23(16-33)44-31)46-32-28(39)27(38)25(36)24(45-32)19-42-21(3)34/h20,22-33,35-40H,4-19H2,1-3H3/t20?,22?,23-,24-,25-,26-,27+,28-,29+,30+,31+,32?/m1/s1

> <INCHI_KEY>
YUBYYXLETACKQP-WQLQQKPPSA-N

> <FORMULA>
C32H60O14

> <MOLECULAR_WEIGHT>
668.818

> <EXACT_MASS>
668.398306612

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.66368852028054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-{2-hydroxy-3-[(12-methyltetradecyl)oxy]propoxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.7601713610000023

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.442891364725035

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.93310985413411

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810906463289353

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
163.6776

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-{2-hydroxy-3-[(12-methyltetradecyl)oxy]propoxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <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     -14.670  26.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  28.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670  19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337  26.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  26.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  26.180   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  26.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  26.950   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  26.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  26.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  26.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  26.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  26.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669  26.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  26.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  22.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  26.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  26.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003  26.950   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  26.950   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338  23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672  24.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  24.640   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672  26.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338  26.950   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  26.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337  26.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  26.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  26.180   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669  21.560   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      17.338  19.250   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668  28.490   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      20.005  23.870   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.670  23.870   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      20.005  26.950   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      17.338  28.490   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  28.490   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001  26.950   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.004  21.560   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336  26.950   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.669  24.640   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.004  24.640   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      14.670  26.950   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0     -13.337  27.720   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.668  25.410   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      13.337  23.100   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      18.672  23.100   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      20.005  25.410   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      14.670  25.410   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      17.338  25.410   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      18.672  27.720   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      13.337  27.720   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.003  25.410   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      10.669  27.720   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      16.004  27.720   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    1   20                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   20                                                       
CONECT   15   13   41                                                       
CONECT   16   23   33                                                       
CONECT   17   22   41                                                       
CONECT   18   22   43                                                       
CONECT   19   24   42                                                       
CONECT   20    2    4   14   47                                             
CONECT   21    3   34   42                                                  
CONECT   22   17   18   35   48                                             
CONECT   23   16   26   44   49                                             
CONECT   24   19   25   45   50                                             
CONECT   25   24   27   36   51                                             
CONECT   26   23   30   37   52                                             
CONECT   27   25   28   38   53                                             
CONECT   28   27   32   39   54                                             
CONECT   29   30   31   40   55                                             
CONECT   30   26   29   46   56                                             
CONECT   31   29   43   44   57                                             
CONECT   32   28   45   46   58                                             
CONECT   33   16                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   15   17                                                       
CONECT   42   19   21                                                       
CONECT   43   18   31                                                       
CONECT   44   23   31                                                       
CONECT   45   24   32                                                       
CONECT   46   30   32                                                       
CONECT   47   20                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₆₀O₁₄

Average Mass

668.818

Monoisotopic Mass

668.398306612

IUPAC Name

[(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-{2-hydroxy-3-[(12-methyltetradecyl)oxy]propoxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-{2-hydroxy-3-[(12-methyltetradecyl)oxy]propoxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]C(C)(CC)CCCCCCCCCCCOCC([H])(O)CO[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(OC2([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O

InChI Identifier

InChI=1S/C32H60O14/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-41-17-22(35)18-43-31-29(40)30(26(37)23(16-33)44-31)46-32-28(39)27(38)25(36)24(45-32)19-42-21(3)34/h20,22-33,35-40H,4-19H2,1-3H3/t20?,22?,23-,24-,25-,26-,27+,28-,29+,30+,31+,32?/m1/s1

InChI Key

YUBYYXLETACKQP-WQLQQKPPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylmonoalkylglycerols. These are glycosylglycerols carrying exactly one fatty acyl chain 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

Glycosylmonoalkylglycerols

Alternative Parents

Substituents

Glycosylmonoalkylglycerol
Disaccharide
Glycosyl compound
O-glycosyl compound
Glycerol ether
Oxane
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Primary 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	0.29 g/L	ALOGPS
logP	2.47	ALOGPS
logP	1.76	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	163.68 m³·mol⁻¹	ChemAxon
Polarizability	75.66 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

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 (eluted)	2025-10-23	273.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	90.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	674.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	667.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	523.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	154.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3269.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	441.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	297.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	408.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	62.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	177.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	189.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	28.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	205.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	193.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	443.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (retained)	2025-10-23	1745.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1217.1

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	GGL 3_TMS_1	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	1840.16
Gas Chromatography	GGL 3_TMS_2	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	standard non polar	2025-10-23	2208.11
Gas Chromatography	GGL 3_TMS_3	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	standard non polar	2025-10-23	3522.73
Gas Chromatography	GGL 3_TMS_4	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O	standard non polar	2025-10-23	3118.81
Gas Chromatography	GGL 3_TMS_5	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	standard non polar	2025-10-23	2129.96
Gas Chromatography	GGL 3_TMS_6	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	3050.69
Gas Chromatography	GGL 3_TMS_7	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2414.93
Gas Chromatography	GGL 3_TMS_8	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	2313.38
Gas Chromatography	GGL 3_TMS_9	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	1947.12
Gas Chromatography	GGL 3_TMS_10	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	1759.5
Gas Chromatography	GGL 3_TMS_11	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	2335.24
Gas Chromatography	GGL 3_TMS_12	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	1949.0
Gas Chromatography	GGL 3_TMS_13	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2659.67
Gas Chromatography	GGL 3_TMS_14	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	standard non polar	2025-10-23	3007.81
Gas Chromatography	GGL 3_TMS_15	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O	standard non polar	2025-10-23	2458.18
Gas Chromatography	GGL 3_TMS_16	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	standard non polar	2025-10-23	2168.88
Gas Chromatography	GGL 3_TMS_17	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	1056.55
Gas Chromatography	GGL 3_TMS_18	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2777.8
Gas Chromatography	GGL 3_TMS_19	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O	standard non polar	2025-10-23	2038.49
Gas Chromatography	GGL 3_TMS_20	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	standard non polar	2025-10-23	2720.46
Gas Chromatography	GGL 3_TMS_21	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	2110.19
Gas Chromatography	GGL 3_TMS_22	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	662.08
Gas Chromatography	GGL 3_TMS_23	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	standard non polar	2025-10-23	2396.38
Gas Chromatography	GGL 3_TMS_24	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	834.175
Gas Chromatography	GGL 3_TMS_25	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2901.69
Gas Chromatography	GGL 3_TMS_26	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	1381.35
Gas Chromatography	GGL 3_TMS_27	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1171.99
Gas Chromatography	GGL 3_TMS_28	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	3580.94
Gas Chromatography	GGL 3_TMS_29	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	2996.23
Gas Chromatography	GGL 3_TMS_30	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	2434.58
Gas Chromatography	GGL 3_TMS_31	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	1201.25
Gas Chromatography	GGL 3_TMS_32	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	2554.13
Gas Chromatography	GGL 3_TMS_33	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2870.6
Gas Chromatography	GGL 3_TMS_34	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	1066.3
Gas Chromatography	GGL 3_TMS_35	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	1016.51
Gas Chromatography	GGL 3_TMS_36	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	2769.44
Gas Chromatography	GGL 3_TMS_37	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2666.35
Gas Chromatography	GGL 3_TMS_38	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	1577.32
Gas Chromatography	GGL 3_TMS_39	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	2325.46
Gas Chromatography	GGL 3_TMS_40	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1390.97
Gas Chromatography	GGL 3_TMS_41	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	1301.41
Gas Chromatography	GGL 3_TMS_42	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1578.72
Gas Chromatography	GGL 3_TMS_43	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	3146.3
Gas Chromatography	GGL 3_TMS_44	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O	standard non polar	2025-10-23	52.1584
Gas Chromatography	GGL 3_TMS_45	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	standard non polar	2025-10-23	2691.55
Gas Chromatography	GGL 3_TMS_46	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	2930.08
Gas Chromatography	GGL 3_TMS_47	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2741.29
Gas Chromatography	GGL 3_TMS_48	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	standard non polar	2025-10-23	2987.66
Gas Chromatography	GGL 3_TMS_49	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	2317.15
Gas Chromatography	GGL 3_TMS_50	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2094.0
Gas Chromatography	GGL 3_TMS_51	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	1621.39
Gas Chromatography	GGL 3_TMS_52	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2221.13
Gas Chromatography	GGL 3_TMS_53	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1246.48
Gas Chromatography	GGL 3_TMS_54	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	standard non polar	2025-10-23	2805.3
Gas Chromatography	GGL 3_TMS_55	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	3018.15
Gas Chromatography	GGL 3_TMS_56	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	3397.97
Gas Chromatography	GGL 3_TMS_57	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	1642.86
Gas Chromatography	GGL 3_TMS_58	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1599.61
Gas Chromatography	GGL 3_TMS_59	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	873.389
Gas Chromatography	GGL 3_TMS_60	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-23	2808.83
Gas Chromatography	GGL 3_TMS_61	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2473.14
Gas Chromatography	GGL 3_TMS_62	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1652.15
Gas Chromatography	GGL 3_TMS_63	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2755.0
Gas Chromatography	GGL 3_TMS_1	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	2921.4
Gas Chromatography	GGL 3_TMS_2	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	standard polar	2025-10-23	1519.35
Gas Chromatography	GGL 3_TMS_3	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	standard polar	2025-10-23	1117.92
Gas Chromatography	GGL 3_TMS_4	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O	standard polar	2025-10-23	2303.91
Gas Chromatography	GGL 3_TMS_5	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	standard polar	2025-10-23	1959.05
Gas Chromatography	GGL 3_TMS_6	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	2929.27
Gas Chromatography	GGL 3_TMS_7	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1228.8
Gas Chromatography	GGL 3_TMS_8	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	3445.35
Gas Chromatography	GGL 3_TMS_9	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	1892.3
Gas Chromatography	GGL 3_TMS_10	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	1274.31
Gas Chromatography	GGL 3_TMS_11	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	1344.04
Gas Chromatography	GGL 3_TMS_12	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	3033.56
Gas Chromatography	GGL 3_TMS_13	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	3412.91
Gas Chromatography	GGL 3_TMS_14	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	standard polar	2025-10-23	1746.79
Gas Chromatography	GGL 3_TMS_15	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O	standard polar	2025-10-23	2776.86
Gas Chromatography	GGL 3_TMS_16	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	standard polar	2025-10-23	2035.13
Gas Chromatography	GGL 3_TMS_17	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	3146.45
Gas Chromatography	GGL 3_TMS_18	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	432.639
Gas Chromatography	GGL 3_TMS_19	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O	standard polar	2025-10-23	1201.44
Gas Chromatography	GGL 3_TMS_20	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	standard polar	2025-10-23	3986.01
Gas Chromatography	GGL 3_TMS_21	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	1461.45
Gas Chromatography	GGL 3_TMS_22	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1974.84
Gas Chromatography	GGL 3_TMS_23	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	standard polar	2025-10-23	1876.32
Gas Chromatography	GGL 3_TMS_24	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	1913.05
Gas Chromatography	GGL 3_TMS_25	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1950.04
Gas Chromatography	GGL 3_TMS_26	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	626.146
Gas Chromatography	GGL 3_TMS_27	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	912.439
Gas Chromatography	GGL 3_TMS_28	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1373.25
Gas Chromatography	GGL 3_TMS_29	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	1462.4
Gas Chromatography	GGL 3_TMS_30	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	1305.85
Gas Chromatography	GGL 3_TMS_31	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	2927.77
Gas Chromatography	GGL 3_TMS_32	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	1959.02
Gas Chromatography	GGL 3_TMS_33	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2212.19
Gas Chromatography	GGL 3_TMS_34	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	3073.05
Gas Chromatography	GGL 3_TMS_35	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	1386.44
Gas Chromatography	GGL 3_TMS_36	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	2192.03
Gas Chromatography	GGL 3_TMS_37	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2970.24
Gas Chromatography	GGL 3_TMS_38	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	2720.99
Gas Chromatography	GGL 3_TMS_39	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	3319.04
Gas Chromatography	GGL 3_TMS_40	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	3718.27
Gas Chromatography	GGL 3_TMS_41	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	2114.6
Gas Chromatography	GGL 3_TMS_42	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1099.01
Gas Chromatography	GGL 3_TMS_43	CCC(C)CCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2481.38
Gas Chromatography	GGL 3_TMS_44	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O	standard polar	2025-10-23	800.588
Gas Chromatography	GGL 3_TMS_45	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	standard polar	2025-10-23	1822.22
Gas Chromatography	GGL 3_TMS_46	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	2153.94
Gas Chromatography	GGL 3_TMS_47	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1790.88
Gas Chromatography	GGL 3_TMS_48	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	standard polar	2025-10-23	2751.89
Gas Chromatography	GGL 3_TMS_49	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	2409.77
Gas Chromatography	GGL 3_TMS_50	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2959.28
Gas Chromatography	GGL 3_TMS_51	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	551.02
Gas Chromatography	GGL 3_TMS_52	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1289.09
Gas Chromatography	GGL 3_TMS_53	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2840.18
Gas Chromatography	GGL 3_TMS_54	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	standard polar	2025-10-23	1438.27
Gas Chromatography	GGL 3_TMS_55	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	823.016
Gas Chromatography	GGL 3_TMS_56	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2911.52
Gas Chromatography	GGL 3_TMS_57	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	1177.25
Gas Chromatography	GGL 3_TMS_58	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1596.66
Gas Chromatography	GGL 3_TMS_59	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1956.1
Gas Chromatography	GGL 3_TMS_60	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-23	1617.92
Gas Chromatography	GGL 3_TMS_61	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2244.95
Gas Chromatography	GGL 3_TMS_62	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1886.99
Gas Chromatography	GGL 3_TMS_63	CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	3240.3

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	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

78445173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585839

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 GGL 3 (MMDBc0010358)

MOL for #<Metabolite:0x00007fc95ca54948>

3D MOL for #<Metabolite:0x00007fc95ca54948>

3D SDF for #<Metabolite:0x00007fc95ca54948>

3D-SDF for #<Metabolite:0x00007fc95ca54948>

PDB for #<Metabolite:0x00007fc95ca54948>

3D PDB for #<Metabolite:0x00007fc95ca54948>

SMILES for #<Metabolite:0x00007fc95ca54948>

INCHI for #<Metabolite:0x00007fc95ca54948>

Structure for #<Metabolite:0x00007fc95ca54948>

3D Structure for #<Metabolite:0x00007fc95ca54948>