Showing metabocard for TMC-34 (MMDBc0015246)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 06:07:10 UTC
Update Date2022-08-31 06:38:56 UTC
Metabolite IDMMDBc0015246
Metabolite Identification
Common NameTMC-34
DescriptionTMC-34, also known as TMC 34, belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. TMC-34 is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fed14a7c980>


  Mrv1652305152108072D          

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M  END
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3D MOL for #<Metabolite:0x00007fed14a7c980>

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3D SDF for #<Metabolite:0x00007fed14a7c980>

  Mrv1652305152108072D          

 81 82  0  0  0  0            999 V2000
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    5.0013   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    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
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 22 14  1  0  0  0  0
 31  1  1  0  0  0  0
 31 15  2  0  0  0  0
 31 23  1  0  0  0  0
 32  2  1  0  0  0  0
 32 18  1  0  0  0  0
 33  3  1  0  0  0  0
 33 16  1  0  0  0  0
 34  4  1  0  0  0  0
 34 17  1  0  0  0  0
 35  5  1  0  0  0  0
 35 23  1  0  0  0  0
 36  6  1  0  0  0  0
 37  7  1  0  0  0  0
 38 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 24  1  0  0  0  0
 39 26  1  0  0  0  0
 40 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 19  1  0  0  0  0
 41 37  1  0  0  0  0
 42 20  1  0  0  0  0
 42 36  1  0  0  0  0
 43 28  1  0  0  0  0
 43 32  1  0  0  0  0
 44 25  1  0  0  0  0
 44 36  1  0  0  0  0
 45 28  1  0  0  0  0
 45 37  1  0  0  0  0
 46 27  1  0  0  0  0
 47 30  1  0  0  0  0
 47 33  1  0  0  0  0
 48 29  1  0  0  0  0
 49 21  1  0  0  0  0
 50 29  1  0  0  0  0
 51 34  1  0  0  0  0
 51 35  1  0  0  0  0
 52 46  1  0  0  0  0
 54 30  1  0  0  0  0
 54 52  1  0  0  0  0
 55 53  2  0  0  0  0
 56  8  1  0  0  0  0
 56 53  1  0  0  0  0
 57 22  1  0  0  0  0
 57 53  1  0  0  0  0
 58 38  1  0  0  0  0
 59 41  1  0  0  0  0
 60 42  1  0  0  0  0
 61 43  1  0  0  0  0
 62 44  1  0  0  0  0
 63 45  1  0  0  0  0
 64 46  1  0  0  0  0
 65 47  1  0  0  0  0
 66 48  2  0  0  0  0
 67 48  1  0  0  0  0
 68 49  2  0  0  0  0
 69 50  2  0  0  0  0
 70 52  1  0  0  0  0
 71 54  1  0  0  0  0
 72 39  1  0  0  0  0
 72 50  1  0  0  0  0
 73 49  1  0  0  0  0
 73 51  1  0  0  0  0
 74 40  1  0  0  0  0
 74 54  1  0  0  0  0
 75  9  1  0  0  0  0
 76 10  1  0  0  0  0
 77 15  1  0  0  0  0
 78 17  1  0  0  0  0
 79 18  1  0  0  0  0
 80 20  1  0  0  0  0
 81 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015246

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCNC(=N)NC)=C(\[H])CC\C([H])=C(/C)CC(C)C1OC(=O)\C([H])=C([H])\C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)C([H])=C([H])C1C)OC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C54H93N3O17/c1-31(15-13-11-9-10-12-14-22-57-53(55)56-8)23-35(5)51-34(4)17-20-42(60)36(6)44(62)25-38(58)24-39(72-50(69)29-48(66)67)26-40-27-46(64)52(70)54(71,74-40)30-47(65)33(3)16-19-41(59)37(7)45(63)28-43(61)32(2)18-21-49(68)73-51/h9-10,15,17-18,20-21,32-47,51-52,58-65,70-71H,11-14,16,19,22-30H2,1-8H3,(H,66,67)(H3,55,56,57)/b10-9+,20-17+,21-18+,31-15+

> <INCHI_KEY>
VZRAWAPJMFPCNZ-SHTOUQPMSA-N

> <FORMULA>
C54H93N3O17

> <MOLECULAR_WEIGHT>
1056.342

> <EXACT_MASS>
1055.650498547

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
116.27619132702331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(10E,16E)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(4E,8E)-4-methyl-12-(N'-methylcarbamimidamido)dodeca-4,8-dien-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.7279364335925155

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.936077962448977

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.199524024083799

> <JCHEM_PKA_STRONGEST_BASIC>
12.425145832953946

> <JCHEM_POLAR_SURFACE_AREA>
349.34000000000003

> <JCHEM_REFRACTIVITY>
291.36099999999976

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(10E,16E)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(4E,8E)-4-methyl-12-(N'-methylcarbamimidamido)dodeca-4,8-dien-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fed14a7c980>
Download
PDB for #<Metabolite:0x00007fed14a7c980>
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      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.675 -13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673 -13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -26.950   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.340 -13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.000 -27.720   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.007 -13.090   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      28.007 -11.550   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      29.341 -13.860   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      26.674 -13.860   0.000  0.00  0.00           N+0
HETATM   58  O   UNK     0       1.334 -17.710   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.667 -24.640   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.335 -20.020   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.667 -15.400   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.001 -22.330   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -4.001 -22.330   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -0.000 -29.260   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -5.335 -20.020   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -4.906 -22.036   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.002 -15.400   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -2.239 -22.036   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -4.001 -25.410   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -2.667 -26.180   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -0.000 -20.020   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      10.669 -15.400   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -0.000 -24.640   0.000  0.00  0.00           O+0
HETATM   75  H   UNK     0      20.005 -11.550   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      21.339 -15.400   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      16.004 -15.400   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.336 -14.630   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.668 -17.710   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.668 -11.550   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.669 -18.480   0.000  0.00  0.00           H+0
CONECT    1   31                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   56                                                            
CONECT    9   10   11   75                                                  
CONECT   10    9   12   76                                                  
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   22                                                       
CONECT   15   13   31   77                                                  
CONECT   16   19   33                                                       
CONECT   17   20   34   78                                                  
CONECT   18   21   32   79                                                  
CONECT   19   16   41                                                       
CONECT   20   17   42   80                                                  
CONECT   21   18   49   81                                                  
CONECT   22   14   57                                                       
CONECT   23   31   35                                                       
CONECT   24   38   39                                                       
CONECT   25   38   44                                                       
CONECT   26   39   40                                                       
CONECT   27   40   46                                                       
CONECT   28   43   45                                                       
CONECT   29   48   50                                                       
CONECT   30   47   54                                                       
CONECT   31    1   15   23                                                  
CONECT   32    2   18   43                                                  
CONECT   33    3   16   47                                                  
CONECT   34    4   17   51                                                  
CONECT   35    5   23   51                                                  
CONECT   36    6   42   44                                                  
CONECT   37    7   41   45                                                  
CONECT   38   24   25   58                                                  
CONECT   39   24   26   72                                                  
CONECT   40   26   27   74                                                  
CONECT   41   19   37   59                                                  
CONECT   42   20   36   60                                                  
CONECT   43   28   32   61                                                  
CONECT   44   25   36   62                                                  
CONECT   45   28   37   63                                                  
CONECT   46   27   52   64                                                  
CONECT   47   30   33   65                                                  
CONECT   48   29   66   67                                                  
CONECT   49   21   68   73                                                  
CONECT   50   29   69   72                                                  
CONECT   51   34   35   73                                                  
CONECT   52   46   54   70                                                  
CONECT   53   55   56   57                                                  
CONECT   54   30   52   71   74                                             
CONECT   55   53                                                            
CONECT   56    8   53                                                       
CONECT   57   22   53                                                       
CONECT   58   38                                                            
CONECT   59   41                                                            
CONECT   60   42                                                            
CONECT   61   43                                                            
CONECT   62   44                                                            
CONECT   63   45                                                            
CONECT   64   46                                                            
CONECT   65   47                                                            
CONECT   66   48                                                            
CONECT   67   48                                                            
CONECT   68   49                                                            
CONECT   69   50                                                            
CONECT   70   52                                                            
CONECT   71   54                                                            
CONECT   72   39   50                                                       
CONECT   73   49   51                                                       
CONECT   74   40   54                                                       
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   15                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  164    0
END

Download
3D PDB for #<Metabolite:0x00007fed14a7c980>
Download
SMILES for #<Metabolite:0x00007fed14a7c980>
[H]\C(CCCNC(=N)NC)=C(\[H])CC\C([H])=C(/C)CC(C)C1OC(=O)\C([H])=C([H])\C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)C([H])=C([H])C1C)OC(=O)CC(O)=O
Download
INCHI for #<Metabolite:0x00007fed14a7c980>
InChI=1S/C54H93N3O17/c1-31(15-13-11-9-10-12-14-22-57-53(55)56-8)23-35(5)51-34(4)17-20-42(60)36(6)44(62)25-38(58)24-39(72-50(69)29-48(66)67)26-40-27-46(64)52(70)54(71,74-40)30-47(65)33(3)16-19-41(59)37(7)45(63)28-43(61)32(2)18-21-49(68)73-51/h9-10,15,17-18,20-21,32-47,51-52,58-65,70-71H,11-14,16,19,22-30H2,1-8H3,(H,66,67)(H3,55,56,57)/b10-9+,20-17+,21-18+,31-15+
Download
Synonyms
ValueSource
TMC 34MeSH
Molecular FormulaC54H93N3O17
Average Mass1056.342
Monoisotopic Mass1055.650498547
IUPAC Name3-{[(10E,16E)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(4E,8E)-4-methyl-12-(N'-methylcarbamimidamido)dodeca-4,8-dien-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid
Traditional Name3-{[(10E,16E)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(4E,8E)-4-methyl-12-(N'-methylcarbamimidamido)dodeca-4,8-dien-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCNC(=N)NC)=C(\[H])CC\C([H])=C(/C)CC(C)C1OC(=O)\C([H])=C([H])\C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)C([H])=C([H])C1C)OC(=O)CC(O)=O
InChI Identifier
InChI=1S/C54H93N3O17/c1-31(15-13-11-9-10-12-14-22-57-53(55)56-8)23-35(5)51-34(4)17-20-42(60)36(6)44(62)25-38(58)24-39(72-50(69)29-48(66)67)26-40-27-46(64)52(70)54(71,74-40)30-47(65)33(3)16-19-41(59)37(7)45(63)28-43(61)32(2)18-21-49(68)73-51/h9-10,15,17-18,20-21,32-47,51-52,58-65,70-71H,11-14,16,19,22-30H2,1-8H3,(H,66,67)(H3,55,56,57)/b10-9+,20-17+,21-18+,31-15+
InChI KeyVZRAWAPJMFPCNZ-SHTOUQPMSA-N