Showing metabocard for DPG (MMDBc0001641)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 19:50:52 UTC
Update Date2025-10-07 16:04:30 UTC
Metabolite IDMMDBc0001641
Metabolite Identification
Common NameDPG
DescriptionDPG is a metabolite described in biomedical literature, specifically as 2,3-diphosphoglycerate (2,3-DPG), which belongs to the class of phosphoglycerates. This compound plays a critical role in red blood cell (RBC) physiology, particularly in modulating hemoglobin's affinity for oxygen. Measurements of metabolites such as 2,3-DPG have been relied upon as proxies for in vivo function, although their predictive value for clinical efficacy is not well substantiated (PMID:40987756 ). Following the discontinuation of the only validated commercial assay for 2,3-DPG, a review of existing literature and a retrospective analysis of datasets from two blood centers in North America were conducted to evaluate alternatives like adenosine-5'-triphosphate (ATP) and p50 (PMID:40987756 ). The literature did not provide sufficient evidence to support adopting p50 in place of 2,3-DPG (PMID:40987756 ). Although the assays are complementary, several exceptions were noted where biological and technical factors reduced the correlation strength between 2,3-DPG and p50 (PMID:40987756 ). Additionally, ATP was not well correlated with 2,3-DPG or p50 in quality monitoring datasets (PMID:40987756 ). Overall, there is limited literature on the metabolite's comprehensive characterization and its implications in RBC quality assessment.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fd4216b51c8>


  Mrv1652305142121502D          

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M  END
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3D SDF for #<Metabolite:0x00007fd4216b51c8>

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    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 P   0  0  0  0  0  0  0  0  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  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 43 35  1  0  0  0  0
 44 36  1  0  0  0  0
 45 37  1  0  0  0  0
 46 38  1  0  0  0  0
 47 39  1  0  0  0  0
 48 40  1  0  0  0  0
 49 41  1  0  0  0  0
 50 42  1  0  0  0  0
 51 43  1  0  0  0  0
 52 44  1  0  0  0  0
 59  1  1  0  0  0  0
 59  2  1  0  0  0  0
 59 45  1  0  0  0  0
 60  3  1  0  0  0  0
 60  4  1  0  0  0  0
 60 46  1  0  0  0  0
 61  5  1  0  0  0  0
 61  6  1  0  0  0  0
 61 47  1  0  0  0  0
 62  7  1  0  0  0  0
 62  8  1  0  0  0  0
 62 48  1  0  0  0  0
 63 53  1  0  0  0  0
 63 54  1  0  0  0  0
 64 55  1  0  0  0  0
 64 57  1  0  0  0  0
 65 56  1  0  0  0  0
 65 58  1  0  0  0  0
 66 49  1  0  0  0  0
 67 50  1  0  0  0  0
 68 51  1  0  0  0  0
 69 52  1  0  0  0  0
 70 63  1  0  0  0  0
 71 66  2  0  0  0  0
 72 67  2  0  0  0  0
 73 68  2  0  0  0  0
 74 69  2  0  0  0  0
 79 55  1  0  0  0  0
 79 66  1  0  0  0  0
 80 56  1  0  0  0  0
 80 67  1  0  0  0  0
 81 53  1  0  0  0  0
 82 54  1  0  0  0  0
 83 57  1  0  0  0  0
 84 58  1  0  0  0  0
 85 64  1  0  0  0  0
 85 68  1  0  0  0  0
 86 65  1  0  0  0  0
 86 69  1  0  0  0  0
 87 75  1  0  0  0  0
 87 76  2  0  0  0  0
 87 81  1  0  0  0  0
 87 83  1  0  0  0  0
 88 77  1  0  0  0  0
 88 78  2  0  0  0  0
 88 82  1  0  0  0  0
 88 84  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001641

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C69H134O17P2/c1-59(2)45-37-29-21-13-9-17-25-33-41-49-66(71)79-55-64(85-68(73)51-43-35-27-19-11-15-23-31-39-47-61(5)6)57-83-87(75,76)81-53-63(70)54-82-88(77,78)84-58-65(86-69(74)52-44-36-28-20-12-16-24-32-40-48-62(7)8)56-80-67(72)50-42-34-26-18-10-14-22-30-38-46-60(3)4/h59-65,70H,9-58H2,1-8H3,(H,75,76)(H,77,78)

> <INCHI_KEY>
MGXGXTJMLMXAOR-UHFFFAOYSA-N

> <FORMULA>
C69H134O17P2

> <MOLECULAR_WEIGHT>
1297.762

> <EXACT_MASS>
1296.909626851

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
222

> <JCHEM_AVERAGE_POLARIZABILITY>
159.07313911909526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}({3-[({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy})phosphinic acid

> <ALOGPS_LOGP>
7.99

> <JCHEM_LOGP>
21.30464412666667

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804358217231

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797

> <JCHEM_POLAR_SURFACE_AREA>
236.9499999999999

> <JCHEM_REFRACTIVITY>
351.48809999999975

> <JCHEM_ROTATABLE_BOND_COUNT>
70

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fd4216b51c8>
Download
PDB for #<Metabolite:0x00007fd4216b51c8>
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      31.570  20.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.260  21.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.250  -9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -19.250  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.030   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.030  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.170  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.170  -9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.100  16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.550  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.330   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.640  16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.320  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.100   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.330  14.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.010  -4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.790   4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.410  17.338   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.860  -5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.640   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.780  -5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.790  14.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.240  -2.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.020   5.335   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.950  17.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.630  -6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.410   1.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.020  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.700  -2.667   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.480   5.335   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.720  18.672   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.170  -6.668   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.950   1.334   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.090  -6.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.480  13.337   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.930  -1.334   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.710   6.668   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.260  18.672   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -16.940  -8.002   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.720   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.860  -8.002   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.710  12.003   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.170   6.668   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.860  10.669   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.550   9.336   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.000   2.667   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.030  20.005   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -18.480  -8.002   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      29.260   0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.400  -8.002   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      16.170  12.003   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.620   0.000   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       4.620   8.002   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      15.400  13.337   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -5.390   1.334   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      16.170   9.336   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       9.240   9.542   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       9.240   6.462   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       0.976   4.771   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       3.644   3.231   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      15.400  10.669   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       7.700   8.002   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       3.080   5.335   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      10.780   8.002   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      13.860   8.002   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   87  P   UNK     0       9.240   8.002   0.000  0.00  0.00           P+0
HETATM   88  P   UNK     0       2.310   4.001   0.000  0.00  0.00           P+0
CONECT    1   59                                                            
CONECT    2   59                                                            
CONECT    3   60                                                            
CONECT    4   60                                                            
CONECT    5   61                                                            
CONECT    6   61                                                            
CONECT    7   62                                                            
CONECT    8   62                                                            
CONECT    9   13   17                                                       
CONECT   10   14   18                                                       
CONECT   11   15   19                                                       
CONECT   12   16   20                                                       
CONECT   13    9   21                                                       
CONECT   14   10   22                                                       
CONECT   15   11   23                                                       
CONECT   16   12   24                                                       
CONECT   17    9   25                                                       
CONECT   18   10   26                                                       
CONECT   19   11   27                                                       
CONECT   20   12   28                                                       
CONECT   21   13   29                                                       
CONECT   22   14   30                                                       
CONECT   23   15   31                                                       
CONECT   24   16   32                                                       
CONECT   25   17   33                                                       
CONECT   26   18   34                                                       
CONECT   27   19   35                                                       
CONECT   28   20   36                                                       
CONECT   29   21   37                                                       
CONECT   30   22   38                                                       
CONECT   31   23   39                                                       
CONECT   32   24   40                                                       
CONECT   33   25   41                                                       
CONECT   34   26   42                                                       
CONECT   35   27   43                                                       
CONECT   36   28   44                                                       
CONECT   37   29   45                                                       
CONECT   38   30   46                                                       
CONECT   39   31   47                                                       
CONECT   40   32   48                                                       
CONECT   41   33   49                                                       
CONECT   42   34   50                                                       
CONECT   43   35   51                                                       
CONECT   44   36   52                                                       
CONECT   45   37   59                                                       
CONECT   46   38   60                                                       
CONECT   47   39   61                                                       
CONECT   48   40   62                                                       
CONECT   49   41   66                                                       
CONECT   50   42   67                                                       
CONECT   51   43   68                                                       
CONECT   52   44   69                                                       
CONECT   53   63   81                                                       
CONECT   54   63   82                                                       
CONECT   55   64   79                                                       
CONECT   56   65   80                                                       
CONECT   57   64   83                                                       
CONECT   58   65   84                                                       
CONECT   59    1    2   45                                                  
CONECT   60    3    4   46                                                  
CONECT   61    5    6   47                                                  
CONECT   62    7    8   48                                                  
CONECT   63   53   54   70                                                  
CONECT   64   55   57   85                                                  
CONECT   65   56   58   86                                                  
CONECT   66   49   71   79                                                  
CONECT   67   50   72   80                                                  
CONECT   68   51   73   85                                                  
CONECT   69   52   74   86                                                  
CONECT   70   63                                                            
CONECT   71   66                                                            
CONECT   72   67                                                            
CONECT   73   68                                                            
CONECT   74   69                                                            
CONECT   75   87                                                            
CONECT   76   87                                                            
CONECT   77   88                                                            
CONECT   78   88                                                            
CONECT   79   55   66                                                       
CONECT   80   56   67                                                       
CONECT   81   53   87                                                       
CONECT   82   54   88                                                       
CONECT   83   57   87                                                       
CONECT   84   58   88                                                       
CONECT   85   64   68                                                       
CONECT   86   65   69                                                       
CONECT   87   75   76   81   83                                             
CONECT   88   77   78   82   84                                             
MASTER        0    0    0    0    0    0    0    0   88    0  174    0
END

Download
3D PDB for #<Metabolite:0x00007fd4216b51c8>
Download
SMILES for #<Metabolite:0x00007fd4216b51c8>
CC(C)CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
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INCHI for #<Metabolite:0x00007fd4216b51c8>
InChI=1S/C69H134O17P2/c1-59(2)45-37-29-21-13-9-17-25-33-41-49-66(71)79-55-64(85-68(73)51-43-35-27-19-11-15-23-31-39-47-61(5)6)57-83-87(75,76)81-53-63(70)54-82-88(77,78)84-58-65(86-69(74)52-44-36-28-20-12-16-24-32-40-48-62(7)8)56-80-67(72)50-42-34-26-18-10-14-22-30-38-46-60(3)4/h59-65,70H,9-58H2,1-8H3,(H,75,76)(H,77,78)
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Synonyms
ValueSource
{2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}({3-[({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy})phosphinateGenerator
Molecular FormulaC69H134O17P2
Average Mass1297.762
Monoisotopic Mass1296.909626851
IUPAC Name{2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}({3-[({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy})phosphinic acid
Traditional Name2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C69H134O17P2/c1-59(2)45-37-29-21-13-9-17-25-33-41-49-66(71)79-55-64(85-68(73)51-43-35-27-19-11-15-23-31-39-47-61(5)6)57-83-87(75,76)81-53-63(70)54-82-88(77,78)84-58-65(86-69(74)52-44-36-28-20-12-16-24-32-40-48-62(7)8)56-80-67(72)50-42-34-26-18-10-14-22-30-38-46-60(3)4/h59-65,70H,9-58H2,1-8H3,(H,75,76)(H,77,78)
InChI KeyMGXGXTJMLMXAOR-UHFFFAOYSA-N