MiMeDB: Showing metabocard for GGL.4 (MMDBc0001245)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 19:32:59 UTC

Update Date

2025-10-07 16:04:27 UTC

Metabolite ID

MMDBc0001245

Metabolite Identification

Common Name

GGL.4

Description

GGL.4 is a metabolite belonging to the class of glycosides. There is limited literature available on this metabolite, and further research is needed to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142121322D          

 49 49  0  0  0  0            999 V2000
    1.9031   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0517   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6228   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3372   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0504   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6189   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3359   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7649   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6215   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4793   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9070   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1938   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1925   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9083   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4781   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3312    7.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346   10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6228   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1517    7.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1912   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7636   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4616    7.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7165    8.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6366    7.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0491    9.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9956    7.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4872    6.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1912   12.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7636   10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9465    7.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5012    8.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9057   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0491    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0491   11.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3817    8.5821    0.0000 O   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
 18 14  1  0  0  0  0
 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
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 30  3  1  0  0  0  0
 30  5  1  0  0  0  0
 30 23  1  0  0  0  0
 31  4  1  0  0  0  0
 31  6  1  0  0  0  0
 31 24  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 27  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 27  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  2  0  0  0  0
 43 35  2  0  0  0  0
 44 36  1  0  0  0  0
 45 37  1  0  0  0  0
 46 28  1  0  0  0  0
 46 34  1  0  0  0  0
 47 29  1  0  0  0  0
 47 39  1  0  0  0  0
 48 32  1  0  0  0  0
 48 35  1  0  0  0  0
 49 38  1  0  0  0  0
 49 39  1  0  0  0  0
M  END


  Mrv1652305142121322D          

 49 49  0  0  0  0            999 V2000
    1.9031   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0517   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6228   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3372   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0504   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6189   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3359   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7649   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6215   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4793   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9070   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1938   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1925   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9083   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4781   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3312    7.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346   10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6228   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1517    7.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1912   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7636   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4616    7.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7165    8.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6366    7.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0491    9.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9956    7.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4872    6.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1912   12.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7636   10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9465    7.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5012    8.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9057   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0491    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0491   11.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3817    8.5821    0.0000 O   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
 18 14  1  0  0  0  0
 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
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 30  3  1  0  0  0  0
 30  5  1  0  0  0  0
 30 23  1  0  0  0  0
 31  4  1  0  0  0  0
 31  6  1  0  0  0  0
 31 24  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 27  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 27  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  2  0  0  0  0
 43 35  2  0  0  0  0
 44 36  1  0  0  0  0
 45 37  1  0  0  0  0
 46 28  1  0  0  0  0
 46 34  1  0  0  0  0
 47 29  1  0  0  0  0
 47 39  1  0  0  0  0
 48 32  1  0  0  0  0
 48 35  1  0  0  0  0
 49 38  1  0  0  0  0
 49 39  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001245

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)CCCCCCCCCCC(=O)OCC(COC1OC(C(O)CO)C(O)C1O)OC(=O)CCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C39H74O10/c1-5-30(3)23-19-15-11-7-9-13-17-21-25-34(42)46-28-32(29-47-39-37(45)36(44)38(49-39)33(41)27-40)48-35(43)26-22-18-14-10-8-12-16-20-24-31(4)6-2/h30-33,36-41,44-45H,5-29H2,1-4H3

> <INCHI_KEY>
GZPDCJNFHUUZCL-UHFFFAOYSA-N

> <FORMULA>
C39H74O10

> <MOLECULAR_WEIGHT>
703.011

> <EXACT_MASS>
702.528198583

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
86.73014358574821

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 12-methyltetradecanoate

> <ALOGPS_LOGP>
7.23

> <JCHEM_LOGP>
9.028021669000001

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.270898381614614

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.238358166941207

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974506975430037

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
190.8054

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 12-methyltetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       3.552  20.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      44.897  21.545   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.220  19.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.229  23.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.886  21.545   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.563  20.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.888  21.545   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.561  20.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.222  20.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.227  21.545   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.555  20.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.894  21.545   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.556  21.545   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.893  20.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.221  21.545   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.228  20.775   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.889  20.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.560  21.545   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.887  20.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.562  21.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.223  21.545   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.226  20.775   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.553  21.545   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.895  20.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.557  20.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.892  21.545   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.018  13.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.558  21.545   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.891  19.235   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.220  20.775   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.229  21.545   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.891  20.775   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.550  13.309   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.890  21.545   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.559  20.775   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.995  14.555   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.471  16.020   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.455  14.555   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.225  16.925   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      22.392  14.877   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      25.176  11.903   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      20.890  23.085   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      27.559  19.235   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      27.900  13.309   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      28.936  16.496   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      22.224  20.775   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      26.225  18.465   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      26.225  21.545   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      24.979  16.020   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5    1   30                                                       
CONECT    6    2   31                                                       
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   30                                                       
CONECT   24   20   31                                                       
CONECT   25   21   34                                                       
CONECT   26   22   35                                                       
CONECT   27   33   40                                                       
CONECT   28   32   46                                                       
CONECT   29   32   47                                                       
CONECT   30    3    5   23                                                  
CONECT   31    4    6   24                                                  
CONECT   32   28   29   48                                                  
CONECT   33   27   38   41                                                  
CONECT   34   25   42   46                                                  
CONECT   35   26   43   48                                                  
CONECT   36   37   38   44                                                  
CONECT   37   36   39   45                                                  
CONECT   38   33   36   49                                                  
CONECT   39   37   47   49                                                  
CONECT   40   27                                                            
CONECT   41   33                                                            
CONECT   42   34                                                            
CONECT   43   35                                                            
CONECT   44   36                                                            
CONECT   45   37                                                            
CONECT   46   28   34                                                       
CONECT   47   29   39                                                       
CONECT   48   32   35                                                       
CONECT   49   38   39                                                       
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

Synonyms

Not Available

Molecular Formula

C₃₉H₇₄O₁₀

Average Mass

703.011

Monoisotopic Mass

702.528198583

IUPAC Name

1-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 12-methyltetradecanoate

Traditional Name

1-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 12-methyltetradecanoate

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCCCC(=O)OCC(COC1OC(C(O)CO)C(O)C1O)OC(=O)CCCCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C39H74O10/c1-5-30(3)23-19-15-11-7-9-13-17-21-25-34(42)46-28-32(29-47-39-37(45)36(44)38(49-39)33(41)27-40)48-35(43)26-22-18-14-10-8-12-16-20-24-31(4)6-2/h30-33,36-41,44-45H,5-29H2,1-4H3

InChI Key

GZPDCJNFHUUZCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Pentose monosaccharide
Fatty acid ester
Glycerolipid
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acyl
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
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	0.00091 g/L	ALOGPS
logP	7.23	ALOGPS
logP	9.03	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	190.81 m³·mol⁻¹	ChemAxon
Polarizability	86.73 Å³	ChemAxon
Number of Rings	1	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

Microbial Pathways

Pathways

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank	Species

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

78443865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85193656

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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.4 (MMDBc0001245)

MOL for #<Metabolite:0x00007f2acced39a8>

3D MOL for #<Metabolite:0x00007f2acced39a8>

3D SDF for #<Metabolite:0x00007f2acced39a8>

3D-SDF for #<Metabolite:0x00007f2acced39a8>

PDB for #<Metabolite:0x00007f2acced39a8>

3D PDB for #<Metabolite:0x00007f2acced39a8>

SMILES for #<Metabolite:0x00007f2acced39a8>

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Structure for #<Metabolite:0x00007f2acced39a8>

3D Structure for #<Metabolite:0x00007f2acced39a8>