Showing metabocard for Undecaprenyl phosphate-4-amino-4-formyl-L-arabinose (MMDBc0031677)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:43:58 UTC
Update Date2022-08-31 18:23:01 UTC
Metabolite IDMMDBc0031677
Metabolite Identification
Common NameUndecaprenyl phosphate-4-amino-4-formyl-L-arabinose
DescriptionUndecaprenyl phosphate-4-amino-4-formyl-L-arabinose is an intermediate in LPS (lipopolysaccharide) biosynthesis. It is a substrate for the enzyme Undecaprenyl-phosphate 4-deoxy-4-formamido-L-arabinose transferase (arnC). This enzyme catalyzes the transfer of 4-deoxy-4-formamido-L-arabinose from UDP to undecaprenyl phosphate. The modified arabinose is attached to lipid A and is required for resistance to polymyxin and cationic antimicrobial peptides. The reaction is: UDP-4-deoxy-4-formamido-beta-L-arabinose + di-trans,octa-cis-undecaprenyl phosphate = UDP + 4-deoxy-4-formamido-alpha-L-arabinose di-trans,octa-cis-undecaprenyl phosphate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46d117f6f0>


  Mrv0541 08141218122D          

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M  CHG  1  66  -1
M  END
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3D MOL for #<Metabolite:0x00007f46d117f6f0>

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3D SDF for #<Metabolite:0x00007f46d117f6f0>

  Mrv0541 08141218122D          

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    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -25.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -22.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -20.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -17.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 22  1  0  0  0  0
 44 43  1  0  0  0  0
 47  1  1  0  0  0  0
 47  2  1  0  0  0  0
 47 23  2  0  0  0  0
 48  3  1  0  0  0  0
 48 24  1  0  0  0  0
 48 25  2  0  0  0  0
 49  4  1  0  0  0  0
 49 26  1  0  0  0  0
 49 27  2  0  0  0  0
 50  5  1  0  0  0  0
 50 28  1  0  0  0  0
 50 29  2  0  0  0  0
 51  6  1  0  0  0  0
 51 30  1  0  0  0  0
 51 31  2  0  0  0  0
 52  7  1  0  0  0  0
 52 32  1  0  0  0  0
 52 33  2  0  0  0  0
 53  8  1  0  0  0  0
 53 34  1  0  0  0  0
 53 35  2  0  0  0  0
 54  9  1  0  0  0  0
 54 36  1  0  0  0  0
 54 37  2  0  0  0  0
 55 10  1  0  0  0  0
 55 38  1  0  0  0  0
 55 39  2  0  0  0  0
 56 11  1  0  0  0  0
 56 40  1  0  0  0  0
 56 41  2  0  0  0  0
 57 12  1  0  0  0  0
 57 42  1  0  0  0  0
 57 43  2  0  0  0  0
 59 58  1  0  0  0  0
 60 58  1  0  0  0  0
 61 45  1  0  0  0  0
 61 46  1  0  0  0  0
 61 59  1  0  0  0  0
 62 61  1  0  0  0  0
 63 45  2  0  0  0  0
 58 64  1  6  0  0  0
 59 65  1  1  0  0  0
 68 46  1  0  0  0  0
 68 60  1  0  0  0  0
 69 44  1  0  0  0  0
 60 70  1  1  0  0  0
 71 66  1  0  0  0  0
 71 67  2  0  0  0  0
 71 69  1  0  0  0  0
 71 70  1  0  0  0  0
 72 25  1  0  0  0  0
 73 27  1  0  0  0  0
 74 29  1  0  0  0  0
 75 31  1  0  0  0  0
 76 33  1  0  0  0  0
 77 35  1  0  0  0  0
 78 37  1  0  0  0  0
 79 39  1  0  0  0  0
 80 41  1  0  0  0  0
 81 43  1  0  0  0  0
 58 82  1  1  0  0  0
 59 83  1  6  0  0  0
 60 84  1  6  0  0  0
M  CHG  1  66  -1
M  END
> <DATABASE_ID>
MMDBc0031677

> <DATABASE_NAME>
MIME

> <SMILES>
O=CC1(N)CO[C@@]([H])(OP([O-])(=O)OC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)[C@@](O)([H])[C@]1(O)[H]

> <INCHI_IDENTIFIER>
InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-60-58(64)59(65)61(62,45-63)46-68-60/h23,25,27,29,31,33,35,37,39,41,43,45,58-60,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44,46,62H2,1-12H3,(H,66,67)/p-1/b48-25+,49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+/t58-,59-,60+,61?/m1/s1

> <INCHI_KEY>
YYVYMEXYAGAGTM-MOVGJWTDSA-M

> <FORMULA>
C61H99NO8P

> <MOLECULAR_WEIGHT>
1005.4144

> <EXACT_MASS>
1004.710830661

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
123.65248908673905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S)-5-amino-5-formyl-3,4-dihydroxyoxan-2-yl (2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphate

> <ALOGPS_LOGP>
8.65

> <JCHEM_LOGP>
14.339417669254265

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.295079219407665

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5775198558274566

> <JCHEM_PKA_STRONGEST_BASIC>
6.7842451683600915

> <JCHEM_POLAR_SURFACE_AREA>
151.36999999999998

> <JCHEM_REFRACTIVITY>
308.1951000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S)-5-amino-5-formyl-3,4-dihydroxyoxan-2-yl (2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f46d117f6f0>
Download
PDB for #<Metabolite:0x00007f46d117f6f0>
HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   67  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   71  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   72  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   47                                                            
CONECT    2   47                                                            
CONECT    3   48                                                            
CONECT    4   49                                                            
CONECT    5   50                                                            
CONECT    6   51                                                            
CONECT    7   52                                                            
CONECT    8   53                                                            
CONECT    9   54                                                            
CONECT   10   55                                                            
CONECT   11   56                                                            
CONECT   12   57                                                            
CONECT   13   23   24                                                       
CONECT   14   25   26                                                       
CONECT   15   27   28                                                       
CONECT   16   29   30                                                       
CONECT   17   31   32                                                       
CONECT   18   33   34                                                       
CONECT   19   35   36                                                       
CONECT   20   37   38                                                       
CONECT   21   39   40                                                       
CONECT   22   41   42                                                       
CONECT   23   13   47                                                       
CONECT   24   13   48                                                       
CONECT   25   14   48   72                                                  
CONECT   26   14   49                                                       
CONECT   27   15   49   73                                                  
CONECT   28   15   50                                                       
CONECT   29   16   50   74                                                  
CONECT   30   16   51                                                       
CONECT   31   17   51   75                                                  
CONECT   32   17   52                                                       
CONECT   33   18   52   76                                                  
CONECT   34   18   53                                                       
CONECT   35   19   53   77                                                  
CONECT   36   19   54                                                       
CONECT   37   20   54   78                                                  
CONECT   38   20   55                                                       
CONECT   39   21   55   79                                                  
CONECT   40   21   56                                                       
CONECT   41   22   56   80                                                  
CONECT   42   22   57                                                       
CONECT   43   44   57   81                                                  
CONECT   44   43   69                                                       
CONECT   45   61   63                                                       
CONECT   46   61   68                                                       
CONECT   47    1    2   23                                                  
CONECT   48    3   24   25                                                  
CONECT   49    4   26   27                                                  
CONECT   50    5   28   29                                                  
CONECT   51    6   30   31                                                  
CONECT   52    7   32   33                                                  
CONECT   53    8   34   35                                                  
CONECT   54    9   36   37                                                  
CONECT   55   10   38   39                                                  
CONECT   56   11   40   41                                                  
CONECT   57   12   42   43                                                  
CONECT   58   59   60   64   82                                             
CONECT   59   58   61   65   83                                             
CONECT   60   58   68   70   84                                             
CONECT   61   45   46   59   62                                             
CONECT   62   61                                                            
CONECT   63   45                                                            
CONECT   64   58                                                            
CONECT   65   59                                                            
CONECT   66   71                                                            
CONECT   67   71                                                            
CONECT   68   46   60                                                       
CONECT   69   44   71                                                       
CONECT   70   60   71                                                       
CONECT   71   66   67   69   70                                             
CONECT   72   25                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   33                                                            
CONECT   77   35                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   41                                                            
CONECT   81   43                                                            
CONECT   82   58                                                            
CONECT   83   59                                                            
CONECT   84   60                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  168    0
END

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3D PDB for #<Metabolite:0x00007f46d117f6f0>
Download
SMILES for #<Metabolite:0x00007f46d117f6f0>
O=CC1(N)CO[C@@]([H])(OP([O-])(=O)OC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)[C@@](O)([H])[C@]1(O)[H]
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INCHI for #<Metabolite:0x00007f46d117f6f0>
InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-60-58(64)59(65)61(62,45-63)46-68-60/h23,25,27,29,31,33,35,37,39,41,43,45,58-60,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44,46,62H2,1-12H3,(H,66,67)/p-1/b48-25+,49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+/t58-,59-,60+,61?/m1/s1
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Synonyms
ValueSource
Undecaprenyl phosphoric acid-4-amino-4-formyl-L-arabinoseGenerator
(2S,3R,4S)-5-Amino-5-formyl-3,4-dihydroxyoxan-2-yl (2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphoric acidGenerator
Molecular FormulaC61H99NO8P
Average Mass1005.4144
Monoisotopic Mass1004.710830661
IUPAC Name(2S,3R,4S)-5-amino-5-formyl-3,4-dihydroxyoxan-2-yl (2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphate
Traditional Name(2S,3R,4S)-5-amino-5-formyl-3,4-dihydroxyoxan-2-yl (2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphate
CAS Registry NumberNot Available
SMILES
O=CC1(N)CO[C@@]([H])(OP([O-])(=O)OC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)[C@@](O)([H])[C@]1(O)[H]
InChI Identifier
InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-60-58(64)59(65)61(62,45-63)46-68-60/h23,25,27,29,31,33,35,37,39,41,43,45,58-60,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44,46,62H2,1-12H3,(H,66,67)/p-1/b48-25+,49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+/t58-,59-,60+,61?/m1/s1
InChI KeyYYVYMEXYAGAGTM-MOVGJWTDSA-M