Showing metabocard for Burkholidine 1119 (MMDBc0011394)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 03:16:16 UTC
Update Date2022-08-31 06:32:59 UTC
Metabolite IDMMDBc0011394
Metabolite Identification
Common NameBurkholidine 1119
DescriptionBurkholdine 1119 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. Burkholdine 1119 is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb50bb6d08>


  Mrv1652305152105162D          

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M  END
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3D MOL for #<Metabolite:0x00007fdb50bb6d08>

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3D SDF for #<Metabolite:0x00007fdb50bb6d08>

  Mrv1652305152105162D          

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M  END
> <DATABASE_ID>
MMDBc0011394

> <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])(CC(O)=N)C(O)=N1)[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/C52H85N11O21/c1-2-3-4-5-6-7-8-9-10-11-36(84-52-45(76)44(75)35(68)25-83-52)43(74)34(67)18-27-19-39(71)59-32(23-64)50(81)63-41(42(73)26-12-14-28(66)15-13-26)51(82)60-29(16-17-53)46(77)56-22-40(72)58-30(20-37(54)69)48(79)62-33(24-65)49(80)61-31(21-38(55)70)47(78)57-27/h12-15,27,29-36,41-45,52,64-68,73-76H,2-11,16-25,53H2,1H3,(H2,54,69)(H2,55,70)(H,56,77)(H,57,78)(H,58,72)(H,59,71)(H,60,82)(H,61,80)(H,62,79)(H,63,81)/t27-,29-,30+,31+,32-,33+,34-,35-,36+,41-,42-,43-,44+,45-,52-/m1/s1

> <INCHI_KEY>
PCAQFZPDERWHAA-AMNWSHGDSA-N

> <FORMULA>
C52H85N11O21

> <MOLECULAR_WEIGHT>
1200.308

> <EXACT_MASS>
1199.592148801

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
122.23576763894093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-{[(2R,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]-3-[(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-9-yl]ethanimidic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-3.3681346211164422

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8757413281701205

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.445354480619058

> <JCHEM_PKA_STRONGEST_BASIC>
10.191028441171444

> <JCHEM_POLAR_SURFACE_AREA>
575.4300000000003

> <JCHEM_REFRACTIVITY>
314.3696999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-{[(2R,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]-3-(C-hydroxycarbonimidoylmethyl)-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-9-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb50bb6d08>
Download
PDB for #<Metabolite:0x00007fdb50bb6d08>
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       6.503 -18.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.471 -25.323   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.611 -14.085   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.344 -22.408   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.962 -16.943   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.938 -16.600   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.374 -14.633   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.485 -13.569   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.273 -21.328   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.620 -24.157   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.721 -17.830   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.373 -15.002   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.562 -21.465   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.706 -14.633   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.962 -18.483   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.039 -14.633   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.610 -26.626   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.711 -20.299   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.174 -12.909   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.253 -26.266   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.214 -18.636   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.664 -18.116   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.373 -13.863   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.628 -19.253   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.705 -18.483   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       6.295 -17.247   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.195 -23.574   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      11.581 -16.527   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       7.928 -19.356   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      10.987 -22.048   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      13.007 -17.110   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       8.136 -20.882   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       9.902 -11.553   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      14.461 -27.792   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      15.839 -19.111   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       3.373 -12.323   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -0.628 -20.793   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      17.906 -23.437   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       5.078 -18.190   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      10.571 -18.996   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      10.364 -17.470   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      16.118 -19.650   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -0.628 -16.173   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       2.039 -16.173   0.000  0.00  0.00           O+0
HETATM   85  H   UNK     0       8.707 -15.403   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      17.698 -21.911   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      13.838 -23.214   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.938 -16.887   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      13.488 -17.121   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.373 -15.403   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.628 -17.713   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.705 -20.023   0.000  0.00  0.00           H+0
HETATM   99  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   36                                                       
CONECT   12   14   26                                                       
CONECT   13   15   26                                                       
CONECT   14   12   28                                                       
CONECT   15   13   28                                                       
CONECT   16   17   29                                                       
CONECT   17   16   53                                                       
CONECT   18   27   34                                                       
CONECT   19   27   39                                                       
CONECT   20   30   37                                                       
CONECT   21   31   38                                                       
CONECT   22   40   56                                                       
CONECT   23   32   64                                                       
CONECT   24   33   65                                                       
CONECT   25   35   83                                                       
CONECT   26   12   13   42                                                  
CONECT   27   18   19   57   85                                             
CONECT   28   14   15   66                                                  
CONECT   29   16   46   60   86                                             
CONECT   30   20   48   58   87                                             
CONECT   31   21   47   61   88                                             
CONECT   32   23   50   59   89                                             
CONECT   33   24   49   62   90                                             
CONECT   34   18   43   67   91                                             
CONECT   35   25   44   68   92                                             
CONECT   36   11   43   84   93                                             
CONECT   37   20   54   69                                                  
CONECT   38   21   55   70                                                  
CONECT   39   19   59   71                                                  
CONECT   40   22   58   72                                                  
CONECT   41   42   51   63   94                                             
CONECT   42   26   41   73   95                                             
CONECT   43   34   36   74   96                                             
CONECT   44   35   45   75   97                                             
CONECT   45   44   52   76   98                                             
CONECT   46   29   56   77                                                  
CONECT   47   31   57   78                                                  
CONECT   48   30   62   79                                                  
CONECT   49   33   61   80                                                  
CONECT   50   32   63   81                                                  
CONECT   51   41   60   82                                                  
CONECT   52   45   83   84   99                                             
CONECT   53   17                                                            
CONECT   54   37                                                            
CONECT   55   38                                                            
CONECT   56   22   46                                                       
CONECT   57   27   47                                                       
CONECT   58   30   40                                                       
CONECT   59   32   39                                                       
CONECT   60   29   51                                                       
CONECT   61   31   49                                                       
CONECT   62   33   48                                                       
CONECT   63   41   50                                                       
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   28                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
CONECT   73   42                                                            
CONECT   74   43                                                            
CONECT   75   44                                                            
CONECT   76   45                                                            
CONECT   77   46                                                            
CONECT   78   47                                                            
CONECT   79   48                                                            
CONECT   80   49                                                            
CONECT   81   50                                                            
CONECT   82   51                                                            
CONECT   83   25   52                                                       
CONECT   84   36   52                                                       
CONECT   85   27                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   52                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  202    0
END

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3D PDB for #<Metabolite:0x00007fdb50bb6d08>
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SMILES for #<Metabolite:0x00007fdb50bb6d08>
[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])(CC(O)=N)C(O)=N1)[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:0x00007fdb50bb6d08>
InChI=1S/C52H85N11O21/c1-2-3-4-5-6-7-8-9-10-11-36(84-52-45(76)44(75)35(68)25-83-52)43(74)34(67)18-27-19-39(71)59-32(23-64)50(81)63-41(42(73)26-12-14-28(66)15-13-26)51(82)60-29(16-17-53)46(77)56-22-40(72)58-30(20-37(54)69)48(79)62-33(24-65)49(80)61-31(21-38(55)70)47(78)57-27/h12-15,27,29-36,41-45,52,64-68,73-76H,2-11,16-25,53H2,1H3,(H2,54,69)(H2,55,70)(H,56,77)(H,57,78)(H,58,72)(H,59,71)(H,60,82)(H,61,80)(H,62,79)(H,63,81)/t27-,29-,30+,31+,32-,33+,34-,35-,36+,41-,42-,43-,44+,45-,52-/m1/s1
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SynonymsNot Available
Molecular FormulaC52H85N11O21
Average Mass1200.308
Monoisotopic Mass1199.592148801
IUPAC Name2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-{[(2R,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]-3-[(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-9-yl]ethanimidic acid
Traditional Name2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-{[(2R,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]-3-(C-hydroxycarbonimidoylmethyl)-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-9-yl]ethanimidic 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])(CC(O)=N)C(O)=N1)[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/C52H85N11O21/c1-2-3-4-5-6-7-8-9-10-11-36(84-52-45(76)44(75)35(68)25-83-52)43(74)34(67)18-27-19-39(71)59-32(23-64)50(81)63-41(42(73)26-12-14-28(66)15-13-26)51(82)60-29(16-17-53)46(77)56-22-40(72)58-30(20-37(54)69)48(79)62-33(24-65)49(80)61-31(21-38(55)70)47(78)57-27/h12-15,27,29-36,41-45,52,64-68,73-76H,2-11,16-25,53H2,1H3,(H2,54,69)(H2,55,70)(H,56,77)(H,57,78)(H,58,72)(H,59,71)(H,60,82)(H,61,80)(H,62,79)(H,63,81)/t27-,29-,30+,31+,32-,33+,34-,35-,36+,41-,42-,43-,44+,45-,52-/m1/s1
InChI KeyPCAQFZPDERWHAA-AMNWSHGDSA-N