Showing metabocard for diglucosyl-enterobactin (MMDBc0055918)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:10:44 UTC
Update Date2022-08-12 20:09:29 UTC
Metabolite IDMMDBc0055918
Metabolite Identification
Common Namediglucosyl-enterobactin
DescriptionSalmochelin S4, also known as diglucosyl-C-ent, belongs to the class of organic compounds known as cyclic glycodepsipeptides. These are peptidomimetic containing a glycodepisipeptide backbone that lies in a cyclic moiety. Based on a literature review very few articles have been published on Salmochelin S4.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb714ffe58>


  Mrv1652306172222102D          

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M  END
Download

3D MOL for #<Metabolite:0x00007fdb714ffe58>

Download
3D SDF for #<Metabolite:0x00007fdb714ffe58>

  Mrv1652306172222102D          

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   -7.8592    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 13  4  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  2  0  0  0  0
 14  7  1  0  0  0  0
 15  2  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  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  3  2  0  0  0  0
 22  6  2  0  0  0  0
 23  7  2  0  0  0  0
 24  8  1  1  0  0  0
 25  9  1  1  0  0  0
 26 15  2  0  0  0  0
 26 21  1  0  0  0  0
 27 16  2  0  0  0  0
 27 22  1  0  0  0  0
 28 17  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 13  1  1  0  0  0
 35 33  1  0  0  0  0
 36 14  1  1  0  0  0
 36 34  1  0  0  0  0
 37 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 20  1  0  0  0  0
 42 19  1  0  0  0  0
 18 43  1  6  0  0  0
 43 37  2  0  0  0  0
 19 44  1  6  0  0  0
 44 38  2  0  0  0  0
 20 45  1  6  0  0  0
 45 39  2  0  0  0  0
 46  8  1  0  0  0  0
 47  9  1  0  0  0  0
 48 21  1  0  0  0  0
 49 22  1  0  0  0  0
 50 23  1  0  0  0  0
 51 26  1  0  0  0  0
 52 27  1  0  0  0  0
 53 28  1  0  0  0  0
 29 54  1  6  0  0  0
 30 55  1  6  0  0  0
 31 56  1  6  0  0  0
 32 57  1  6  0  0  0
 33 58  1  6  0  0  0
 34 59  1  6  0  0  0
 37 60  1  4  0  0  0
 38 61  1  4  0  0  0
 39 62  1  4  0  0  0
 63 40  2  0  0  0  0
 64 41  2  0  0  0  0
 65 42  2  0  0  0  0
 66 10  1  0  0  0  0
 66 41  1  0  0  0  0
 67 11  1  0  0  0  0
 67 40  1  0  0  0  0
 68 12  1  0  0  0  0
 68 42  1  0  0  0  0
 69 24  1  0  0  0  0
 69 35  1  0  0  0  0
 70 25  1  0  0  0  0
 70 36  1  0  0  0  0
 18 71  1  6  0  0  0
 19 72  1  6  0  0  0
 20 73  1  6  0  0  0
 24 74  1  6  0  0  0
 25 75  1  6  0  0  0
 29 76  1  1  0  0  0
 30 77  1  1  0  0  0
 31 78  1  6  0  0  0
 32 79  1  6  0  0  0
 33 80  1  1  0  0  0
 34 81  1  1  0  0  0
 35 82  1  6  0  0  0
 36 83  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055918

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=CC(C(O)=N[C@@]3([H])COC(=O)[C@]([H])(COC(=O)[C@]([H])(COC3=O)N=C(O)C3=C(O)C(O)=CC(=C3)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)N=C(O)C3=C(O)C(O)=CC=C3)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C42H47N3O25/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62)/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1

> <INCHI_KEY>
NIGHGCIRXQBJIN-VUCKQUTDSA-N

> <FORMULA>
C42H47N3O25

> <MOLECULAR_WEIGHT>
993.834

> <EXACT_MASS>
993.249864025

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
93.25944043473626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,7S,11S)-11-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-7-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidic acid

> <JCHEM_LOGP>
-0.7916087050000007

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.919450723404285

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.379027357299637

> <JCHEM_PKA_STRONGEST_BASIC>
-6.339658279837761

> <JCHEM_POLAR_SURFACE_AREA>
478.35000000000014

> <JCHEM_REFRACTIVITY>
225.67640000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,7S,11S)-11-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-7-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb714ffe58>
Download
PDB for #<Metabolite:0x00007fdb714ffe58>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.337   7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      -0.000   6.160   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -5.335   6.160   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -16.004   7.700   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -8.002  12.320   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -14.670   5.390   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -9.336   5.390   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -0.000   7.700   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM   71  H   UNK     0      -2.667   4.620   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.334   3.850   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.667   6.160   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.336   2.310   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0     -14.670   6.930   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.669   4.620   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0     -13.337   4.620   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.002   4.620   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0     -12.003   6.930   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.336   6.930   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0     -10.669   4.620   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.668   6.930   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.336   6.930   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1   15                                                       
CONECT    3    1   21                                                       
CONECT    4   13   16                                                       
CONECT    5   14   17                                                       
CONECT    6   13   22                                                       
CONECT    7   14   23                                                       
CONECT    8   24   46                                                       
CONECT    9   25   47                                                       
CONECT   10   18   66                                                       
CONECT   11   19   67                                                       
CONECT   12   20   68                                                       
CONECT   13    4    6   35                                                  
CONECT   14    5    7   36                                                  
CONECT   15    2   26   37                                                  
CONECT   16    4   27   38                                                  
CONECT   17    5   28   39                                                  
CONECT   18   10   40   43   71                                             
CONECT   19   11   42   44   72                                             
CONECT   20   12   41   45   73                                             
CONECT   21    3   26   48                                                  
CONECT   22    6   27   49                                                  
CONECT   23    7   28   50                                                  
CONECT   24    8   29   69   74                                             
CONECT   25    9   30   70   75                                             
CONECT   26   15   21   51                                                  
CONECT   27   16   22   52                                                  
CONECT   28   17   23   53                                                  
CONECT   29   24   31   54   76                                             
CONECT   30   25   32   55   77                                             
CONECT   31   29   33   56   78                                             
CONECT   32   30   34   57   79                                             
CONECT   33   31   35   58   80                                             
CONECT   34   32   36   59   81                                             
CONECT   35   13   33   69   82                                             
CONECT   36   14   34   70   83                                             
CONECT   37   15   43   60                                                  
CONECT   38   16   44   61                                                  
CONECT   39   17   45   62                                                  
CONECT   40   18   63   67                                                  
CONECT   41   20   64   66                                                  
CONECT   42   19   65   68                                                  
CONECT   43   18   37                                                       
CONECT   44   19   38                                                       
CONECT   45   20   39                                                       
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   32                                                            
CONECT   58   33                                                            
CONECT   59   34                                                            
CONECT   60   37                                                            
CONECT   61   38                                                            
CONECT   62   39                                                            
CONECT   63   40                                                            
CONECT   64   41                                                            
CONECT   65   42                                                            
CONECT   66   10   41                                                       
CONECT   67   11   40                                                       
CONECT   68   12   42                                                       
CONECT   69   24   35                                                       
CONECT   70   25   36                                                       
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END

Download
3D PDB for #<Metabolite:0x00007fdb714ffe58>
Download
SMILES for #<Metabolite:0x00007fdb714ffe58>
[H][C@]1(CO)O[C@@]([H])(C2=CC(C(O)=N[C@@]3([H])COC(=O)[C@]([H])(COC(=O)[C@]([H])(COC3=O)N=C(O)C3=C(O)C(O)=CC(=C3)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)N=C(O)C3=C(O)C(O)=CC=C3)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
Download
INCHI for #<Metabolite:0x00007fdb714ffe58>
InChI=1S/C42H47N3O25/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62)/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1
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Synonyms
ValueSource
Diglucosyl-C-entMeSH
Molecular FormulaC42H47N3O25
Average Mass993.834
Monoisotopic Mass993.249864025
IUPAC NameN-[(3S,7S,11S)-11-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-7-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidic acid
Traditional NameN-[(3S,7S,11S)-11-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-7-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenecarboximidic acid
CAS Registry NumberNot Available
SMILES
[H][C@]1(CO)O[C@@]([H])(C2=CC(C(O)=N[C@@]3([H])COC(=O)[C@]([H])(COC(=O)[C@]([H])(COC3=O)N=C(O)C3=C(O)C(O)=CC(=C3)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)N=C(O)C3=C(O)C(O)=CC=C3)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C42H47N3O25/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62)/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1
InChI KeyNIGHGCIRXQBJIN-VUCKQUTDSA-N