Showing metabocard for Burkholidine 1215 (MMDBc0014680)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 05:39:28 UTC
Update Date2022-08-31 06:37:59 UTC
Metabolite IDMMDBc0014680
Metabolite Identification
Common NameBurkholidine 1215
DescriptionBurkholidine 1215 belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review a significant number of articles have been published on Burkholidine 1215.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f53b9453828>


  Mrv1652305152107392D          

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M  END
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3D MOL for #<Metabolite:0x00007f53b9453828>

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3D SDF for #<Metabolite:0x00007f53b9453828>

  Mrv1652305152107392D          

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M  END
> <DATABASE_ID>
MMDBc0014680

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(C[C@]1([H])CC(O)=N[C@]([H])(CO)C(O)=N[C@@]([H])(C(O)=N[C@]([H])(CCN)C(O)=NCC(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C(O)=N1)[C@]([H])(O)C(O)=N)[C@]([H])(O)C1=CC=C(O)C=C1)[C@@]([H])(O)[C@]([H])(CCCCCCCCCCC)O[C@]1([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C52H85N11O22/c1-2-3-4-5-6-7-8-9-10-11-34(85-52-44(76)42(74)33(68)24-84-52)41(73)32(67)18-26-19-36(70)59-30(22-64)48(80)62-38(40(72)25-12-14-27(66)15-13-25)51(83)60-28(16-17-53)46(78)56-21-37(71)58-29(20-35(54)69)47(79)61-31(23-65)49(81)63-39(50(82)57-26)43(75)45(55)77/h12-15,26,28-34,38-44,52,64-68,72-76H,2-11,16-24,53H2,1H3,(H2,54,69)(H2,55,77)(H,56,78)(H,57,82)(H,58,71)(H,59,70)(H,60,83)(H,61,79)(H,62,80)(H,63,81)/t26-,28-,29+,30-,31+,32-,33-,34+,38-,39+,40-,41-,42+,43+,44-,52+/m1/s1

> <INCHI_KEY>
ARGJHMFHVZLKHE-YXCBPLLZSA-N

> <FORMULA>
C52H85N11O22

> <MOLECULAR_WEIGHT>
1216.307

> <EXACT_MASS>
1215.587063421

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
120.9434468899794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-2,5,8,11,14,17,20,23-octahydroxy-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-9-[(C-hydroxycarbonimidoyl)methyl]-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidic acid

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-1.394511409666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.688299432337935

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.277886202551741

> <JCHEM_POLAR_SURFACE_AREA>
595.6600000000003

> <JCHEM_REFRACTIVITY>
315.70789999999965

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-2,5,8,11,14,17,20,23-octahydroxy-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-9-(C-hydroxycarbonimidoylmethyl)-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f53b9453828>
Download
PDB for #<Metabolite:0x00007f53b9453828>
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     -12.631 -13.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.298 -14.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.964 -13.863   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.630 -14.633   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.297 -13.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.963 -14.633   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.629 -13.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.296 -14.633   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.962 -13.863   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.628 -14.633   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.705 -13.863   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.387 -16.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.762 -15.605   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.661 -14.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.036 -14.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.490 -20.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.916 -20.968   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.040 -13.863   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.648 -13.117   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.403 -25.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.471 -25.323   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.611 -14.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.344 -22.408   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.962 -16.943   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.938 -16.600   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.374 -14.633   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.485 -13.569   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.273 -21.328   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.620 -24.157   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.373 -15.002   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.562 -21.465   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.706 -14.633   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.962 -18.483   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.039 -14.633   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.610 -26.626   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.174 -12.909   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.253 -26.266   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.214 -18.636   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.721 -17.830   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.664 -18.116   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.373 -13.863   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.628 -19.253   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.503 -18.773   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.705 -18.483   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.711 -20.299   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.481 -22.854   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.195 -23.574   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.581 -16.527   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.354 -19.939   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.295 -17.247   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.640 -19.219   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.705 -16.943   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      20.133 -20.025   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      13.036 -27.209   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       5.493 -21.242   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      15.263 -23.797   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       6.087 -15.721   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      12.828 -25.683   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       9.843 -14.296   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      14.848 -20.745   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      10.987 -22.048   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      13.007 -17.110   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0       7.928 -19.356   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0      12.436 -12.555   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.552 -23.934   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      15.759 -12.054   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       4.706 -16.173   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -3.296 -19.253   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      10.393 -27.569   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       9.902 -11.553   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      14.461 -27.792   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      15.839 -19.111   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       3.373 -12.323   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -0.628 -20.793   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       5.078 -18.190   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       2.039 -19.253   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       8.136 -20.882   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      17.906 -23.437   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       9.977 -24.517   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      10.364 -17.470   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      10.571 -18.996   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       4.756 -17.295   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      16.118 -19.650   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -0.628 -16.173   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       2.039 -16.173   0.000  0.00  0.00           O+0
HETATM   86  H   UNK     0       8.707 -15.403   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      17.698 -21.911   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      13.838 -23.214   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      12.792 -15.600   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.769 -22.991   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.706 -13.093   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.962 -20.023   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.039 -13.093   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.997 -19.579   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.938 -16.887   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      13.488 -17.121   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.373 -15.403   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.628 -17.713   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.285 -19.716   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.705 -20.023   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.039 -17.713   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   34                                                       
CONECT   12   14   25                                                       
CONECT   13   15   25                                                       
CONECT   14   12   27                                                       
CONECT   15   13   27                                                       
CONECT   16   17   28                                                       
CONECT   17   16   53                                                       
CONECT   18   26   32                                                       
CONECT   19   26   36                                                       
CONECT   20   29   35                                                       
CONECT   21   37   56                                                       
CONECT   22   30   64                                                       
CONECT   23   31   65                                                       
CONECT   24   33   84                                                       
CONECT   25   12   13   40                                                  
CONECT   26   18   19   57   86                                             
CONECT   27   14   15   66                                                  
CONECT   28   16   46   60   87                                             
CONECT   29   20   47   58   88                                             
CONECT   30   22   48   59   89                                             
CONECT   31   23   49   61   90                                             
CONECT   32   18   41   67   91                                             
CONECT   33   24   42   68   92                                             
CONECT   34   11   41   85   93                                             
CONECT   35   20   54   69                                                  
CONECT   36   19   59   70                                                  
CONECT   37   21   58   71                                                  
CONECT   38   40   51   62   94                                             
CONECT   39   43   50   63   95                                             
CONECT   40   25   38   72   96                                             
CONECT   41   32   34   73   97                                             
CONECT   42   33   44   74   98                                             
CONECT   43   39   45   75   99                                             
CONECT   44   42   52   76  100                                             
CONECT   45   43   55   77                                                  
CONECT   46   28   56   78                                                  
CONECT   47   29   61   79                                                  
CONECT   48   30   62   80                                                  
CONECT   49   31   63   81                                                  
CONECT   50   39   57   82                                                  
CONECT   51   38   60   83                                                  
CONECT   52   44   84   85  101                                             
CONECT   53   17                                                            
CONECT   54   35                                                            
CONECT   55   45                                                            
CONECT   56   21   46                                                       
CONECT   57   26   50                                                       
CONECT   58   29   37                                                       
CONECT   59   30   36                                                       
CONECT   60   28   51                                                       
CONECT   61   31   47                                                       
CONECT   62   38   48                                                       
CONECT   63   39   49                                                       
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   27                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   40                                                            
CONECT   73   41                                                            
CONECT   74   42                                                            
CONECT   75   43                                                            
CONECT   76   44                                                            
CONECT   77   45                                                            
CONECT   78   46                                                            
CONECT   79   47                                                            
CONECT   80   48                                                            
CONECT   81   49                                                            
CONECT   82   50                                                            
CONECT   83   51                                                            
CONECT   84   24   52                                                       
CONECT   85   34   52                                                       
CONECT   86   26                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   52                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  206    0
END

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3D PDB for #<Metabolite:0x00007f53b9453828>
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SMILES for #<Metabolite:0x00007f53b9453828>
[H][C@@](O)(C[C@]1([H])CC(O)=N[C@]([H])(CO)C(O)=N[C@@]([H])(C(O)=N[C@]([H])(CCN)C(O)=NCC(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C(O)=N1)[C@]([H])(O)C(O)=N)[C@]([H])(O)C1=CC=C(O)C=C1)[C@@]([H])(O)[C@]([H])(CCCCCCCCCCC)O[C@]1([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
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INCHI for #<Metabolite:0x00007f53b9453828>
InChI=1S/C52H85N11O22/c1-2-3-4-5-6-7-8-9-10-11-34(85-52-44(76)42(74)33(68)24-84-52)41(73)32(67)18-26-19-36(70)59-30(22-64)48(80)62-38(40(72)25-12-14-27(66)15-13-25)51(83)60-28(16-17-53)46(78)56-21-37(71)58-29(20-35(54)69)47(79)61-31(23-65)49(81)63-39(50(82)57-26)43(75)45(55)77/h12-15,26,28-34,38-44,52,64-68,72-76H,2-11,16-24,53H2,1H3,(H2,54,69)(H2,55,77)(H,56,78)(H,57,82)(H,58,71)(H,59,70)(H,60,83)(H,61,79)(H,62,80)(H,63,81)/t26-,28-,29+,30-,31+,32-,33-,34+,38-,39+,40-,41-,42+,43+,44-,52+/m1/s1
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SynonymsNot Available
Molecular FormulaC52H85N11O22
Average Mass1216.307
Monoisotopic Mass1215.587063421
IUPAC Name(2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-2,5,8,11,14,17,20,23-octahydroxy-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-9-[(C-hydroxycarbonimidoyl)methyl]-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidic acid
Traditional Name(2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-2,5,8,11,14,17,20,23-octahydroxy-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-9-(C-hydroxycarbonimidoylmethyl)-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(C[C@]1([H])CC(O)=N[C@]([H])(CO)C(O)=N[C@@]([H])(C(O)=N[C@]([H])(CCN)C(O)=NCC(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C(O)=N1)[C@]([H])(O)C(O)=N)[C@]([H])(O)C1=CC=C(O)C=C1)[C@@]([H])(O)[C@]([H])(CCCCCCCCCCC)O[C@]1([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C52H85N11O22/c1-2-3-4-5-6-7-8-9-10-11-34(85-52-44(76)42(74)33(68)24-84-52)41(73)32(67)18-26-19-36(70)59-30(22-64)48(80)62-38(40(72)25-12-14-27(66)15-13-25)51(83)60-28(16-17-53)46(78)56-21-37(71)58-29(20-35(54)69)47(79)61-31(23-65)49(81)63-39(50(82)57-26)43(75)45(55)77/h12-15,26,28-34,38-44,52,64-68,72-76H,2-11,16-24,53H2,1H3,(H2,54,69)(H2,55,77)(H,56,78)(H,57,82)(H,58,71)(H,59,70)(H,60,83)(H,61,79)(H,62,80)(H,63,81)/t26-,28-,29+,30-,31+,32-,33-,34+,38-,39+,40-,41-,42+,43+,44-,52+/m1/s1
InChI KeyARGJHMFHVZLKHE-YXCBPLLZSA-N