Showing metabocard for Mycolactone B (MMDBc0019739)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:46:40 UTC
Update Date2022-08-31 06:45:49 UTC
Metabolite IDMMDBc0019739
Metabolite Identification
Common NameMycolactone B
DescriptionMycolactone B 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. Based on a literature review a significant number of articles have been published on Mycolactone B.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecec1d08e0>


  Mrv1652305152111462D          

 72 72  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fecec1d08e0>

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3D SDF for #<Metabolite:0x00007fecec1d08e0>

  Mrv1652305152111462D          

 72 72  0  0  1  0            999 V2000
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 55 13  1  0  0  0  0
 56 14  1  0  0  0  0
 57 17  1  0  0  0  0
 58 18  1  0  0  0  0
 59 20  1  0  0  0  0
 60 21  1  0  0  0  0
 61 23  1  0  0  0  0
 62 25  1  0  0  0  0
 33 63  1  6  0  0  0
 34 64  1  1  0  0  0
 35 65  1  1  0  0  0
 36 66  1  6  0  0  0
 37 67  1  1  0  0  0
 38 68  1  6  0  0  0
 39 69  1  1  0  0  0
 40 70  1  1  0  0  0
 41 71  1  6  0  0  0
 42 72  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019739

> <DATABASE_NAME>
MIME

> <SMILES>
[H]/C(=C(/[H])\C(\C)=C(/[H])[C@]([H])(O)[C@@]([H])(O)C[C@]([H])(C)O)/C(/[H])=C(\C)/C(/[H])=C(\C)/C(/[H])=C(\[H])C(=O)O[C@@]1([H])CCCC(=O)O[C@]([H])(C\C([H])=C(C)/C[C@]1([H])C)[C@@]([H])(C)C\C(C)=C(/[H])[C@@]([H])(C)[C@]([H])(O)C[C@@]([H])(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17-,32-23+/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1

> <INCHI_KEY>
WKTLNJXZVDLRTJ-PCNYYULESA-N

> <FORMULA>
C44H70O9

> <MOLECULAR_WEIGHT>
743.035

> <EXACT_MASS>
742.501983834

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.36318084007496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7S,9Z,12R)-12-[(2S,4E,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
6.4509314039999985

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.580888609254803

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.584436646260283

> <JCHEM_PKA_STRONGEST_BASIC>
-2.545385313567307

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
219.49580000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7S,9Z,12R)-12-[(2S,4E,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fecec1d08e0>
Download
PDB for #<Metabolite:0x00007fecec1d08e0>
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       4.001 -22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -22.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338 -22.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005 -13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673 -13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339 -15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672 -15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670 -20.790   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      26.674 -15.400   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.006 -15.400   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.001 -22.330   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   54  H   UNK     0       1.334 -22.330   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.667 -18.480   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.000 -18.480   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      20.005 -20.790   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.002 -18.480   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.336 -22.330   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.335 -18.480   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      21.339 -16.940   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.667 -18.480   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      21.339 -13.860   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      13.337 -21.560   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      20.005 -16.170   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      26.674 -13.860   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.002 -21.560   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      24.006 -13.860   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.001 -19.250   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.335 -21.560   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      12.003 -19.250   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      16.004 -18.480   0.000  0.00  0.00           H+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   34                                                            
CONECT    8   35                                                            
CONECT    9   36                                                            
CONECT   10   37                                                            
CONECT   11   13   14   54                                                  
CONECT   12   15   16                                                       
CONECT   13   11   28   55                                                  
CONECT   14   11   29   56                                                  
CONECT   15   12   41                                                       
CONECT   16   12   43                                                       
CONECT   17   19   31   57                                                  
CONECT   18   20   30   58                                                  
CONECT   19   17   42                                                       
CONECT   20   18   44   59                                                  
CONECT   21   28   30   60                                                  
CONECT   22   31   34                                                       
CONECT   23   32   33   61                                                  
CONECT   24   32   35                                                       
CONECT   25   29   39   62                                                  
CONECT   26   36   38                                                       
CONECT   27   37   40                                                       
CONECT   28    1   13   21                                                  
CONECT   29    2   14   25                                                  
CONECT   30    3   18   21                                                  
CONECT   31    4   17   22                                                  
CONECT   32    5   23   24                                                  
CONECT   33    6   23   38   63                                             
CONECT   34    7   22   41   64                                             
CONECT   35    8   24   42   65                                             
CONECT   36    9   26   45   66                                             
CONECT   37   10   27   46   67                                             
CONECT   38   26   33   47   68                                             
CONECT   39   25   40   48   69                                             
CONECT   40   27   39   49   70                                             
CONECT   41   15   34   52   71                                             
CONECT   42   19   35   53   72                                             
CONECT   43   16   50   53                                                  
CONECT   44   20   51   52                                                  
CONECT   45   36                                                            
CONECT   46   37                                                            
CONECT   47   38                                                            
CONECT   48   39                                                            
CONECT   49   40                                                            
CONECT   50   43                                                            
CONECT   51   44                                                            
CONECT   52   41   44                                                       
CONECT   53   42   43                                                       
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   25                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   41                                                            
CONECT   72   42                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  144    0
END

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3D PDB for #<Metabolite:0x00007fecec1d08e0>
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SMILES for #<Metabolite:0x00007fecec1d08e0>
[H]/C(=C(/[H])\C(\C)=C(/[H])[C@]([H])(O)[C@@]([H])(O)C[C@]([H])(C)O)/C(/[H])=C(\C)/C(/[H])=C(\C)/C(/[H])=C(\[H])C(=O)O[C@@]1([H])CCCC(=O)O[C@]([H])(C\C([H])=C(C)/C[C@]1([H])C)[C@@]([H])(C)C\C(C)=C(/[H])[C@@]([H])(C)[C@]([H])(O)C[C@@]([H])(C)O
Download
INCHI for #<Metabolite:0x00007fecec1d08e0>
InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17-,32-23+/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1
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SynonymsNot Available
Molecular FormulaC44H70O9
Average Mass743.035
Monoisotopic Mass742.501983834
IUPAC Name(6S,7S,9Z,12R)-12-[(2S,4E,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
Traditional Name(6S,7S,9Z,12R)-12-[(2S,4E,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
CAS Registry NumberNot Available
SMILES
[H]/C(=C(/[H])\C(\C)=C(/[H])[C@]([H])(O)[C@@]([H])(O)C[C@]([H])(C)O)/C(/[H])=C(\C)/C(/[H])=C(\C)/C(/[H])=C(\[H])C(=O)O[C@@]1([H])CCCC(=O)O[C@]([H])(C\C([H])=C(C)/C[C@]1([H])C)[C@@]([H])(C)C\C(C)=C(/[H])[C@@]([H])(C)[C@]([H])(O)C[C@@]([H])(C)O
InChI Identifier
InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17-,32-23+/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1
InChI KeyWKTLNJXZVDLRTJ-PCNYYULESA-N