Showing metabocard for C1-13 thermocryptoxanthin-13 (MMDBc0011930)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 03:36:54 UTC
Update Date2025-10-07 16:05:55 UTC
Metabolite IDMMDBc0011930
Metabolite Identification
Common NameC1-13 thermocryptoxanthin-13
DescriptionC1-13 thermocryptoxanthin-13 is a carotenoid, a class of pigments found in plants and some microorganisms. There is limited literature available on this specific metabolite, indicating that further research may be needed to fully understand its properties and potential biological significance.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9af083b778>


  Mrv1652305152105362D          

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M  END
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3D MOL for #<Metabolite:0x00007f9af083b778>

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3D SDF for #<Metabolite:0x00007f9af083b778>

  Mrv1652305152105362D          

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   11.4315  -13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1999  -18.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5211   -8.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 20  2  0  0  0  0
 25 18  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  2  0  0  0  0
 29 23  2  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 19  1  0  0  0  0
 36 34  2  0  0  0  0
 37 35  2  0  0  0  0
 38 24  1  0  0  0  0
 42  1  1  0  0  0  0
 42  2  1  0  0  0  0
 42 25  1  0  0  0  0
 43  3  1  0  0  0  0
 43 26  2  0  0  0  0
 43 28  1  0  0  0  0
 44  4  1  0  0  0  0
 44 27  2  0  0  0  0
 44 29  1  0  0  0  0
 45  5  1  0  0  0  0
 45 30  2  0  0  0  0
 45 34  1  0  0  0  0
 46  6  1  0  0  0  0
 46 31  2  0  0  0  0
 46 35  1  0  0  0  0
 47  7  1  0  0  0  0
 47 32  1  0  0  0  0
 48  8  1  0  0  0  0
 48 39  1  0  0  0  0
 49 39  1  0  0  0  0
 49 40  1  0  0  0  0
 50 36  1  0  0  0  0
 50 47  2  0  0  0  0
 51 37  1  0  0  0  0
 51 48  2  0  0  0  0
 52 41  1  0  0  0  0
 53 33  1  0  0  0  0
 54 52  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58  9  1  0  0  0  0
 58 10  1  0  0  0  0
 58 38  1  0  0  0  0
 58 50  1  0  0  0  0
 59 11  1  0  0  0  0
 59 12  1  0  0  0  0
 59 40  1  0  0  0  0
 59 51  1  0  0  0  0
 60 53  2  0  0  0  0
 61 54  1  0  0  0  0
 62 55  1  0  0  0  0
 63 56  1  0  0  0  0
 64 41  1  0  0  0  0
 64 53  1  0  0  0  0
 49 65  1  1  0  0  0
 65 57  1  0  0  0  0
 66 52  1  0  0  0  0
 66 57  1  0  0  0  0
 67 20  1  0  0  0  0
 68 21  1  0  0  0  0
 69 22  1  0  0  0  0
 70 23  1  0  0  0  0
 71 26  1  0  0  0  0
 72 27  1  0  0  0  0
 73 28  1  0  0  0  0
 74 29  1  0  0  0  0
 75 30  1  0  0  0  0
 76 31  1  0  0  0  0
 77 34  1  0  0  0  0
 78 35  1  0  0  0  0
 79 36  1  0  0  0  0
 80 37  1  0  0  0  0
 49 81  1  6  0  0  0
 82 52  1  0  0  0  0
 83 54  1  0  0  0  0
 84 55  1  0  0  0  0
 85 56  1  0  0  0  0
 86 57  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011930

> <DATABASE_NAME>
MIME

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C59H90O7/c1-42(2)25-18-16-14-13-15-17-19-33-53(60)64-41-52-54(61)55(62)56(63)57(66-52)65-49-39-48(8)51(59(11,12)40-49)37-35-46(6)31-23-29-44(4)27-21-20-26-43(3)28-22-30-45(5)34-36-50-47(7)32-24-38-58(50,9)10/h20-23,26-31,34-37,42,49,52,54-57,61-63H,13-19,24-25,32-33,38-41H2,1-12H3/b21-20+,28-22+,29-23+,36-34+,37-35+,43-26+,44-27+,45-30+,46-31+/t49-,52?,54?,55?,56?,57?/m1/s1

> <INCHI_KEY>
JEEGARLDXJKPPW-FQWACESYSA-N

> <FORMULA>
C59H90O7

> <MOLECULAR_WEIGHT>
911.362

> <EXACT_MASS>
910.668655238

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
115.43224238771813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 11-methyldodecanoate

> <ALOGPS_LOGP>
9.64

> <JCHEM_LOGP>
13.396325266000005

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.214807934577134

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21216607349459

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850981042167

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
285.43059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 11-methyldodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f9af083b778>
Download
PDB for #<Metabolite:0x00007f9af083b778>
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     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006 -29.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.674 -33.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.342 -31.570   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.482 -36.867   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.492 -35.153   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.531 -13.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.521 -15.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.006 -24.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339 -20.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.676 -35.420   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.340 -26.950   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.674 -29.260   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.007 -31.570   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.676 -33.880   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.341 -33.880   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.675 -33.110   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.342 -36.190   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.673 -22.330   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.007 -33.110   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.342 -33.110   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.008 -33.880   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      32.008 -35.420   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      12.003 -17.710   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   67  H   UNK     0      22.673 -26.950   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      25.340 -23.870   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      25.340 -31.570   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      22.673 -19.250   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      26.674 -26.180   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      21.339 -24.640   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      28.007 -28.490   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      20.005 -22.330   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      29.341 -30.800   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      18.672 -20.020   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      28.373 -35.078   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      19.639 -15.742   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      30.675 -31.570   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      17.338 -19.250   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      13.337 -13.860   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.668 -16.170   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.002 -18.480   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.336 -16.170   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.669 -18.480   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      12.003 -16.170   0.000  0.00  0.00           H+0
CONECT    1   42                                                            
CONECT    2   42                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7   47                                                            
CONECT    8   48                                                            
CONECT    9   58                                                            
CONECT   10   58                                                            
CONECT   11   59                                                            
CONECT   12   59                                                            
CONECT   13   14   15                                                       
CONECT   14   13   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   25                                                       
CONECT   19   17   33                                                       
CONECT   20   21   26   67                                                  
CONECT   21   20   27   68                                                  
CONECT   22   28   30   69                                                  
CONECT   23   29   31   70                                                  
CONECT   24   32   38                                                       
CONECT   25   18   42                                                       
CONECT   26   20   43   71                                                  
CONECT   27   21   44   72                                                  
CONECT   28   22   43   73                                                  
CONECT   29   23   44   74                                                  
CONECT   30   22   45   75                                                  
CONECT   31   23   46   76                                                  
CONECT   32   24   47                                                       
CONECT   33   19   53                                                       
CONECT   34   36   45   77                                                  
CONECT   35   37   46   78                                                  
CONECT   36   34   50   79                                                  
CONECT   37   35   51   80                                                  
CONECT   38   24   58                                                       
CONECT   39   48   49                                                       
CONECT   40   49   59                                                       
CONECT   41   52   64                                                       
CONECT   42    1    2   25                                                  
CONECT   43    3   26   28                                                  
CONECT   44    4   27   29                                                  
CONECT   45    5   30   34                                                  
CONECT   46    6   31   35                                                  
CONECT   47    7   32   50                                                  
CONECT   48    8   39   51                                                  
CONECT   49   39   40   65   81                                             
CONECT   50   36   47   58                                                  
CONECT   51   37   48   59                                                  
CONECT   52   41   54   66   82                                             
CONECT   53   33   60   64                                                  
CONECT   54   52   55   61   83                                             
CONECT   55   54   56   62   84                                             
CONECT   56   55   57   63   85                                             
CONECT   57   56   65   66   86                                             
CONECT   58    9   10   38   50                                             
CONECT   59   11   12   40   51                                             
CONECT   60   53                                                            
CONECT   61   54                                                            
CONECT   62   55                                                            
CONECT   63   56                                                            
CONECT   64   41   53                                                       
CONECT   65   49   57                                                       
CONECT   66   52   57                                                       
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   49                                                            
CONECT   82   52                                                            
CONECT   83   54                                                            
CONECT   84   55                                                            
CONECT   85   56                                                            
CONECT   86   57                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  176    0
END

Download
3D PDB for #<Metabolite:0x00007f9af083b778>
Download
SMILES for #<Metabolite:0x00007f9af083b778>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C
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INCHI for #<Metabolite:0x00007f9af083b778>
InChI=1S/C59H90O7/c1-42(2)25-18-16-14-13-15-17-19-33-53(60)64-41-52-54(61)55(62)56(63)57(66-52)65-49-39-48(8)51(59(11,12)40-49)37-35-46(6)31-23-29-44(4)27-21-20-26-43(3)28-22-30-45(5)34-36-50-47(7)32-24-38-58(50,9)10/h20-23,26-31,34-37,42,49,52,54-57,61-63H,13-19,24-25,32-33,38-41H2,1-12H3/b21-20+,28-22+,29-23+,36-34+,37-35+,43-26+,44-27+,45-30+,46-31+/t49-,52?,54?,55?,56?,57?/m1/s1
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SynonymsNot Available
Molecular FormulaC59H90O7
Average Mass911.362
Monoisotopic Mass910.668655238
IUPAC Name(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 11-methyldodecanoate
Traditional Name(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 11-methyldodecanoate
CAS Registry NumberNot Available
SMILES
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C
InChI Identifier
InChI=1S/C59H90O7/c1-42(2)25-18-16-14-13-15-17-19-33-53(60)64-41-52-54(61)55(62)56(63)57(66-52)65-49-39-48(8)51(59(11,12)40-49)37-35-46(6)31-23-29-44(4)27-21-20-26-43(3)28-22-30-45(5)34-36-50-47(7)32-24-38-58(50,9)10/h20-23,26-31,34-37,42,49,52,54-57,61-63H,13-19,24-25,32-33,38-41H2,1-12H3/b21-20+,28-22+,29-23+,36-34+,37-35+,43-26+,44-27+,45-30+,46-31+/t49-,52?,54?,55?,56?,57?/m1/s1
InChI KeyJEEGARLDXJKPPW-FQWACESYSA-N