Showing metabocard for GGL 2 (MMDBc0019291)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:22:24 UTC
Update Date2022-08-31 06:45:09 UTC
Metabolite IDMMDBc0019291
Metabolite Identification
Common NameGGL 2
DescriptionGGL 2 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. Based on a literature review very few articles have been published on GGL 2.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007feca5c86100>


  Mrv1652305152111222D          

 55 56  0  0  1  0            999 V2000
   -6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 C   0  0  2  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
    8.5737   10.7250    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
   10.0026   13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    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
    9.2881   10.3125    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
   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
    3.5724   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    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
    9.2881   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    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
    8.5737    9.9000    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
    9.2881   11.1375    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
    9.2881   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    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
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  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
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  6  0  0  0
 22 16  1  1  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 20  1  0  0  0  0
 23 34  1  1  0  0  0
 24 35  1  6  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 27 38  1  1  0  0  0
 39 14  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 29 40  1  6  0  0  0
 41 22  1  0  0  0  0
 41 29  1  0  0  0  0
 42 21  1  0  0  0  0
 42 30  1  0  0  0  0
 28 43  1  6  0  0  0
 43 30  1  0  0  0  0
 44 19  1  0  0  0  0
 45 20  1  0  0  0  0
 21 46  1  1  0  0  0
 22 47  1  6  0  0  0
 23 48  1  6  0  0  0
 24 49  1  1  0  0  0
 25 50  1  1  0  0  0
 26 51  1  6  0  0  0
 27 52  1  6  0  0  0
 28 53  1  6  0  0  0
 29 54  1  1  0  0  0
 55 30  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007feca5c86100>

Download
3D SDF for #<Metabolite:0x00007feca5c86100>

  Mrv1652305152111222D          

 55 56  0  0  1  0            999 V2000
   -6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 C   0  0  2  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
    8.5737   10.7250    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
   10.0026   13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    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
    9.2881   10.3125    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
   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
    3.5724   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    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
    9.2881   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    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
    8.5737    9.9000    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
    9.2881   11.1375    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
    9.2881   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    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
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  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
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  6  0  0  0
 22 16  1  1  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 20  1  0  0  0  0
 23 34  1  1  0  0  0
 24 35  1  6  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 27 38  1  1  0  0  0
 39 14  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 29 40  1  6  0  0  0
 41 22  1  0  0  0  0
 41 29  1  0  0  0  0
 42 21  1  0  0  0  0
 42 30  1  0  0  0  0
 28 43  1  6  0  0  0
 43 30  1  0  0  0  0
 44 19  1  0  0  0  0
 45 20  1  0  0  0  0
 21 46  1  1  0  0  0
 22 47  1  6  0  0  0
 23 48  1  6  0  0  0
 24 49  1  1  0  0  0
 25 50  1  1  0  0  0
 26 51  1  6  0  0  0
 27 52  1  6  0  0  0
 28 53  1  6  0  0  0
 29 54  1  1  0  0  0
 55 30  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019291

> <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])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C30H58O13/c1-3-19(2)13-11-9-7-5-4-6-8-10-12-14-39-17-20(33)18-40-29-27(38)28(24(35)22(16-32)41-29)43-30-26(37)25(36)23(34)21(15-31)42-30/h19-38H,3-18H2,1-2H3/t19?,20?,21-,22-,23-,24-,25+,26-,27+,28+,29+,30?/m1/s1

> <INCHI_KEY>
WGDZUOQBJOPXNR-KOJPYYDISA-N

> <FORMULA>
C30H58O13

> <MOLECULAR_WEIGHT>
626.781

> <EXACT_MASS>
626.387741928

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.30417984227685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.3190459506666685

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.440969055166704

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.93226474585873

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653396

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999998

> <JCHEM_REFRACTIVITY>
154.5261

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.16e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007feca5c86100>
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PDB for #<Metabolite:0x00007feca5c86100>
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     -12.003  22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  23.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  22.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  21.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  22.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  22.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  26.950   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  21.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  21.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  26.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670  19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338  26.950   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672  26.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672  24.640   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670  22.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004  21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337  21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338  23.870   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.670  28.490   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.337  16.940   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336  23.870   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      17.338  28.490   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      17.338  19.250   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      20.005  26.950   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      20.005  23.870   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.670  23.870   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668  22.330   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  22.330   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.337  20.020   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.004  24.640   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      17.338  22.330   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0     -10.669  23.100   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.336  20.790   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      16.004  27.720   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      16.004  18.480   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      18.672  27.720   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      17.338  20.790   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      20.005  25.410   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      17.338  25.410   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      16.004  23.100   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      14.670  20.790   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      13.337  23.100   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      18.672  23.100   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   19                                                            
CONECT    3    1   19                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    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   19                                                       
CONECT   14   12   39                                                       
CONECT   15   21   31                                                       
CONECT   16   22   32                                                       
CONECT   17   20   39                                                       
CONECT   18   20   40                                                       
CONECT   19    2    3   13   44                                             
CONECT   20   17   18   33   45                                             
CONECT   21   15   23   42   46                                             
CONECT   22   16   24   41   47                                             
CONECT   23   21   25   34   48                                             
CONECT   24   22   28   35   49                                             
CONECT   25   23   26   36   50                                             
CONECT   26   25   30   37   51                                             
CONECT   27   28   29   38   52                                             
CONECT   28   24   27   43   53                                             
CONECT   29   27   40   41   54                                             
CONECT   30   26   42   43   55                                             
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   20                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39   14   17                                                       
CONECT   40   18   29                                                       
CONECT   41   22   29                                                       
CONECT   42   21   30                                                       
CONECT   43   28   30                                                       
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

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3D PDB for #<Metabolite:0x00007feca5c86100>
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SMILES for #<Metabolite:0x00007feca5c86100>
[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])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O
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INCHI for #<Metabolite:0x00007feca5c86100>
InChI=1S/C30H58O13/c1-3-19(2)13-11-9-7-5-4-6-8-10-12-14-39-17-20(33)18-40-29-27(38)28(24(35)22(16-32)41-29)43-30-26(37)25(36)23(34)21(15-31)42-30/h19-38H,3-18H2,1-2H3/t19?,20?,21-,22-,23-,24-,25+,26-,27+,28+,29+,30?/m1/s1
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SynonymsNot Available
Molecular FormulaC30H58O13
Average Mass626.781
Monoisotopic Mass626.387741928
IUPAC Name(3R,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-{2-hydroxy-3-[(12-methyltetradecyl)oxy]propoxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(3R,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-{2-hydroxy-3-[(12-methyltetradecyl)oxy]propoxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot 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])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O
InChI Identifier
InChI=1S/C30H58O13/c1-3-19(2)13-11-9-7-5-4-6-8-10-12-14-39-17-20(33)18-40-29-27(38)28(24(35)22(16-32)41-29)43-30-26(37)25(36)23(34)21(15-31)42-30/h19-38H,3-18H2,1-2H3/t19?,20?,21-,22-,23-,24-,25+,26-,27+,28+,29+,30?/m1/s1
InChI KeyWGDZUOQBJOPXNR-KOJPYYDISA-N