Showing metabocard for GGL.1 (MMDBc0018616)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:47:26 UTC
Update Date2022-08-31 06:44:13 UTC
Metabolite IDMMDBc0018616
Metabolite Identification
Common NameGGL.1
DescriptionGGL.1 belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. Based on a literature review very few articles have been published on GGL.1.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecfcd13eb8>


  Mrv1652305152110472D          

 60 61  0  0  0  0            999 V2000
  -11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  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
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31 23  1  0  0  0  0
 32  3  1  0  0  0  0
 32  4  1  0  0  0  0
 32 24  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 27  1  0  0  0  0
 35 30  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 34  1  0  0  0  0
 39 35  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 44 43  1  0  0  0  0
 45 42  1  0  0  0  0
 46 27  1  0  0  0  0
 47 36  2  0  0  0  0
 48 37  2  0  0  0  0
 49 38  1  0  0  0  0
 50 39  1  0  0  0  0
 51 40  1  0  0  0  0
 52 41  1  0  0  0  0
 53 42  1  0  0  0  0
 54 43  1  0  0  0  0
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 56 29  1  0  0  0  0
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 57 45  1  0  0  0  0
 58 33  1  0  0  0  0
 58 37  1  0  0  0  0
 59 34  1  0  0  0  0
 59 45  1  0  0  0  0
 60 35  1  0  0  0  0
 60 44  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecfcd13eb8>

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3D SDF for #<Metabolite:0x00007fecfcd13eb8>

  Mrv1652305152110472D          

 60 61  0  0  0  0            999 V2000
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  -10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
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  9  5  1  0  0  0  0
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 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
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 59 45  1  0  0  0  0
 60 35  1  0  0  0  0
 60 44  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018616

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H84O15/c1-31(2)23-19-15-11-7-5-9-13-17-21-25-36(47)55-28-33(58-37(48)26-22-18-14-10-6-8-12-16-20-24-32(3)4)29-56-44-43(54)41(52)39(50)35(60-44)30-57-45-42(53)40(51)38(49)34(27-46)59-45/h31-35,38-46,49-54H,5-30H2,1-4H3

> <INCHI_KEY>
XUDTZIRAIGIFLQ-UHFFFAOYSA-N

> <FORMULA>
C45H84O15

> <MOLECULAR_WEIGHT>
865.152

> <EXACT_MASS>
864.581022005

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
102.8017222666208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(13-methyltetradecanoyl)oxy]-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl 13-methyltetradecanoate

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
7.257186023333334

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432924895860126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910700359940154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
223.2187000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(13-methyltetradecanoyl)oxy]-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl 13-methyltetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecfcd13eb8>
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PDB for #<Metabolite:0x00007fecfcd13eb8>
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     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   32                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   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   31                                                       
CONECT   24   20   32                                                       
CONECT   25   21   36                                                       
CONECT   26   22   37                                                       
CONECT   27   34   46                                                       
CONECT   28   33   55                                                       
CONECT   29   33   56                                                       
CONECT   30   35   57                                                       
CONECT   31    1    2   23                                                  
CONECT   32    3    4   24                                                  
CONECT   33   28   29   58                                                  
CONECT   34   27   38   59                                                  
CONECT   35   30   39   60                                                  
CONECT   36   25   47   55                                                  
CONECT   37   26   48   58                                                  
CONECT   38   34   40   49                                                  
CONECT   39   35   41   50                                                  
CONECT   40   38   42   51                                                  
CONECT   41   39   43   52                                                  
CONECT   42   40   45   53                                                  
CONECT   43   41   44   54                                                  
CONECT   44   43   56   60                                                  
CONECT   45   42   57   59                                                  
CONECT   46   27                                                            
CONECT   47   36                                                            
CONECT   48   37                                                            
CONECT   49   38                                                            
CONECT   50   39                                                            
CONECT   51   40                                                            
CONECT   52   41                                                            
CONECT   53   42                                                            
CONECT   54   43                                                            
CONECT   55   28   36                                                       
CONECT   56   29   44                                                       
CONECT   57   30   45                                                       
CONECT   58   33   37                                                       
CONECT   59   34   45                                                       
CONECT   60   35   44                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

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3D PDB for #<Metabolite:0x00007fecfcd13eb8>
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SMILES for #<Metabolite:0x00007fecfcd13eb8>
CC(C)CCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC(C)C
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INCHI for #<Metabolite:0x00007fecfcd13eb8>
InChI=1S/C45H84O15/c1-31(2)23-19-15-11-7-5-9-13-17-21-25-36(47)55-28-33(58-37(48)26-22-18-14-10-6-8-12-16-20-24-32(3)4)29-56-44-43(54)41(52)39(50)35(60-44)30-57-45-42(53)40(51)38(49)34(27-46)59-45/h31-35,38-46,49-54H,5-30H2,1-4H3
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SynonymsNot Available
Molecular FormulaC45H84O15
Average Mass865.152
Monoisotopic Mass864.581022005
IUPAC Name1-[(13-methyltetradecanoyl)oxy]-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl 13-methyltetradecanoate
Traditional Name1-[(13-methyltetradecanoyl)oxy]-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl 13-methyltetradecanoate
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C45H84O15/c1-31(2)23-19-15-11-7-5-9-13-17-21-25-36(47)55-28-33(58-37(48)26-22-18-14-10-6-8-12-16-20-24-32(3)4)29-56-44-43(54)41(52)39(50)35(60-44)30-57-45-42(53)40(51)38(49)34(27-46)59-45/h31-35,38-46,49-54H,5-30H2,1-4H3
InChI KeyXUDTZIRAIGIFLQ-UHFFFAOYSA-N