Showing metabocard for Bafilomycin B1 (MMDBc0002949)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:07:47 UTC
Update Date2022-08-31 06:20:01 UTC
Metabolite IDMMDBc0002949
Metabolite Identification
Common NameBafilomycin B1
DescriptionBafilomycin B1 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. Bafilomycin B1 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005634c28686f0>


  Mrv1652305142123072D          

 65 67  0  0  0  0            999 V2000
    0.5425    4.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00005634c28686f0>

Download
3D SDF for #<Metabolite:0x00005634c28686f0>

  Mrv1652305142123072D          

 65 67  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0002949

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\[H])C(O)=NC1=C(O)CCC1=O)C(=O)OC1CC(O)(OC(C(C)C)C1C)C(C)C(O)C(C)C1OC(=O)\C(OC)=C(/[H])\C(\C)=C([H])\C(C)C(O)C(C)C\C(C)=C(/[H])\C(\[H])=C([H])\C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12+,18-17+,24-13+,25-20+,34-21-

> <INCHI_KEY>
KFUFLYSBMNNJTF-UNPKUBMASA-N

> <FORMULA>
C44H65NO13

> <MOLECULAR_WEIGHT>
815.998

> <EXACT_MASS>
815.445591157

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
89.05017026635858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyl-6-(propan-2-yl)oxan-4-yl)oxy]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-4-oxobut-2-enimidic acid

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
5.859065632

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.240429703210797

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.785502979871432

> <JCHEM_PKA_STRONGEST_BASIC>
0.5739661752027745

> <JCHEM_POLAR_SURFACE_AREA>
210.86999999999995

> <JCHEM_REFRACTIVITY>
223.37570000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-4-oxobut-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005634c28686f0>
Download
PDB for #<Metabolite:0x00005634c28686f0>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       1.013   9.301   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.622   9.856   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.958  -3.963   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.012  -1.333   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.142  -6.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.728  -3.689   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.407   7.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.311   0.579   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.973   2.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.945  -1.836   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.432  -0.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.528  -3.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.011  -5.333   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.523  -2.704   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.242  -0.013   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.717   1.451   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.976   3.909   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.656   5.416   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.922  -6.140   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.358  -1.742   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.870   0.888   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.438   4.306   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.477   8.826   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.546  -5.447   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.353  -0.575   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.384  -5.658   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.244  -3.277   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.262   6.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.117   1.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.759   3.257   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.702  -0.013   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.472   2.356   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.637  -1.168   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   1.002   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.582   5.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.441   3.433   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.191   5.892   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.226   1.451   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.551  -4.653   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.331   2.680   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.798   7.319   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.330   0.207   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.959   1.695   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.973   4.782   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      10.761   1.927   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      11.796  -1.259   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.472   3.896   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.585   4.464   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.871   7.398   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.764  -5.601   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -0.882   3.629   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.074   3.231   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.434   4.729   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.847  -0.756   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.923  -0.482   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.047   4.861   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.497   1.213   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.653   6.289   0.000  0.00  0.00           O+0
HETATM   59  H   UNK     0       2.869  -3.112   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.062  -6.546   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.940  -3.186   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.832   2.879   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.801   6.446   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.821  -1.259   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.819   2.101   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7   28                                                            
CONECT    8   29                                                            
CONECT    9   30                                                            
CONECT   10   54                                                            
CONECT   11   55                                                            
CONECT   12   13   14   59                                                  
CONECT   13   12   24   60                                                  
CONECT   14   12   33   61                                                  
CONECT   15   16   31                                                       
CONECT   16   15   32                                                       
CONECT   17   18   36   62                                                  
CONECT   18   17   37   63                                                  
CONECT   19   24   26                                                       
CONECT   20   25   27   64                                                  
CONECT   21   25   34   65                                                  
CONECT   22   35   44                                                       
CONECT   23    1    2   41                                                  
CONECT   24    3   13   19                                                  
CONECT   25    4   20   21                                                  
CONECT   26    5   19   39                                                  
CONECT   27    6   20   39                                                  
CONECT   28    7   35   41                                                  
CONECT   29    8   40   42                                                  
CONECT   30    9   40   44                                                  
CONECT   31   15   38   46                                                  
CONECT   32   16   38   47                                                  
CONECT   33   14   42   54                                                  
CONECT   34   21   43   55                                                  
CONECT   35   22   28   56                                                  
CONECT   36   17   45   48                                                  
CONECT   37   18   49   56                                                  
CONECT   38   31   32   45                                                  
CONECT   39   26   27   50                                                  
CONECT   40   29   30   51                                                  
CONECT   41   23   28   58                                                  
CONECT   42   29   33   57                                                  
CONECT   43   34   52   57                                                  
CONECT   44   22   30   53   58                                             
CONECT   45   36   38                                                       
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   36                                                            
CONECT   49   37                                                            
CONECT   50   39                                                            
CONECT   51   40                                                            
CONECT   52   43                                                            
CONECT   53   44                                                            
CONECT   54   10   33                                                       
CONECT   55   11   34                                                       
CONECT   56   35   37                                                       
CONECT   57   42   43                                                       
CONECT   58   41   44                                                       
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

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3D PDB for #<Metabolite:0x00005634c28686f0>
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SMILES for #<Metabolite:0x00005634c28686f0>
[H]\C(=C(\[H])C(O)=NC1=C(O)CCC1=O)C(=O)OC1CC(O)(OC(C(C)C)C1C)C(C)C(O)C(C)C1OC(=O)\C(OC)=C(/[H])\C(\C)=C([H])\C(C)C(O)C(C)C\C(C)=C(/[H])\C(\[H])=C([H])\C1OC
Download
INCHI for #<Metabolite:0x00005634c28686f0>
InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12+,18-17+,24-13+,25-20+,34-21-
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Synonyms
ValueSource
Bafilomycin-b1MeSH
Molecular FormulaC44H65NO13
Average Mass815.998
Monoisotopic Mass815.445591157
IUPAC Name(2E)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyl-6-(propan-2-yl)oxan-4-yl)oxy]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-4-oxobut-2-enimidic acid
Traditional Name(2E)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-4-oxobut-2-enimidic acid
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C(O)=NC1=C(O)CCC1=O)C(=O)OC1CC(O)(OC(C(C)C)C1C)C(C)C(O)C(C)C1OC(=O)\C(OC)=C(/[H])\C(\C)=C([H])\C(C)C(O)C(C)C\C(C)=C(/[H])\C(\[H])=C([H])\C1OC
InChI Identifier
InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12+,18-17+,24-13+,25-20+,34-21-
InChI KeyKFUFLYSBMNNJTF-UNPKUBMASA-N