Showing metabocard for GGL.4 (MMDBc0001245)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 19:32:59 UTC
Update Date2022-08-31 06:17:50 UTC
Metabolite IDMMDBc0001245
Metabolite Identification
Common NameGGL.4
DescriptionGGL.4 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. Based on a literature review very few articles have been published on GGL.4.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecaef8f078>


  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
Download

3D MOL for #<Metabolite:0x00007fecaef8f078>

Download
3D SDF for #<Metabolite:0x00007fecaef8f078>

  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

$$$$

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3D-SDF for #<Metabolite:0x00007fecaef8f078>
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PDB for #<Metabolite:0x00007fecaef8f078>
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

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3D PDB for #<Metabolite:0x00007fecaef8f078>
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SMILES for #<Metabolite:0x00007fecaef8f078>
CCC(C)CCCCCCCCCCC(=O)OCC(COC1OC(C(O)CO)C(O)C1O)OC(=O)CCCCCCCCCCC(C)CC
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INCHI for #<Metabolite:0x00007fecaef8f078>
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
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SynonymsNot Available
Molecular FormulaC39H74O10
Average Mass703.011
Monoisotopic Mass702.528198583
IUPAC Name1-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 12-methyltetradecanoate
Traditional Name1-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 12-methyltetradecanoate
CAS Registry NumberNot 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 KeyGZPDCJNFHUUZCL-UHFFFAOYSA-N