Showing metabocard for Bafilomycin B2 (MMDBc0018008)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:17:02 UTC
Update Date2022-08-31 06:43:21 UTC
Metabolite IDMMDBc0018008
Metabolite Identification
Common NameBafilomycin B2
DescriptionBafilomycin B2 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 very few articles have been published on Bafilomycin B2.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecdafccb18>


  Mrv1652305152110172D          

 66 68  0  0  0  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007fecdafccb18>

Download
3D SDF for #<Metabolite:0x00007fecdafccb18>

  Mrv1652305152110172D          

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M  END
> <DATABASE_ID>
MMDBc0018008

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\[H])C(O)=NC1=C(O)CCC1=O)C(=O)OC1CC(OC)(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/C45H67NO13/c1-24(2)42-29(7)36(57-38(50)19-18-37(49)46-39-32(47)16-17-33(39)48)23-45(56-12,59-42)31(9)41(52)30(8)43-34(54-10)15-13-14-25(3)20-27(5)40(51)28(6)21-26(4)22-35(55-11)44(53)58-43/h13-15,18-19,21-22,24,27-31,34,36,40-43,47,51-52H,16-17,20,23H2,1-12H3,(H,46,49)/b15-13+,19-18+,25-14+,26-21+,35-22-

> <INCHI_KEY>
PZUWLJPPTRCBLM-IVJZCBLMSA-N

> <FORMULA>
C45H67NO13

> <MOLECULAR_WEIGHT>
830.025

> <EXACT_MASS>
829.461241221

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
90.95304246825113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-[(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}-2-methoxy-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>
5.04

> <JCHEM_LOGP>
6.502192135666666

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.255806816622087

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7378255320911675

> <JCHEM_PKA_STRONGEST_BASIC>
0.5202851750050551

> <JCHEM_POLAR_SURFACE_AREA>
199.86999999999995

> <JCHEM_REFRACTIVITY>
228.12690000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-[(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-2-methoxy-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:0x00007fecdafccb18>
Download
PDB for #<Metabolite:0x00007fecdafccb18>
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       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      -0.382   6.035   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.528  -3.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.011  -5.333   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.523  -2.704   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.242  -0.013   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.717   1.451   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.976   3.909   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.656   5.416   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.922  -6.140   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.358  -1.742   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.870   0.888   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.438   4.306   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.477   8.826   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.546  -5.447   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.353  -0.575   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.384  -5.658   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.244  -3.277   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.262   6.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.117   1.155   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.759   3.257   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.702  -0.013   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.472   2.356   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.637  -1.168   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   1.002   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.582   5.337   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.441   3.433   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.191   5.892   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.226   1.451   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.551  -4.653   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.331   2.680   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.798   7.319   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.330   0.207   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.959   1.695   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.973   4.782   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      10.761   1.927   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      11.796  -1.259   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.472   3.896   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.585   4.464   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.871   7.398   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.764  -5.601   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.882   3.629   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.074   3.231   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       0.434   4.729   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.047   4.861   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.497   1.213   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       1.653   6.289   0.000  0.00  0.00           O+0
HETATM   60  H   UNK     0       2.869  -3.112   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.062  -6.546   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.940  -3.186   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.832   2.879   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.801   6.446   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.821  -1.259   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.819   2.101   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   31                                                            
CONECT   10   54                                                            
CONECT   11   55                                                            
CONECT   12   56                                                            
CONECT   13   14   15   60                                                  
CONECT   14   13   25   61                                                  
CONECT   15   13   34   62                                                  
CONECT   16   17   32                                                       
CONECT   17   16   33                                                       
CONECT   18   19   37   63                                                  
CONECT   19   18   38   64                                                  
CONECT   20   25   27                                                       
CONECT   21   26   28   65                                                  
CONECT   22   26   35   66                                                  
CONECT   23   36   45                                                       
CONECT   24    1    2   42                                                  
CONECT   25    3   14   20                                                  
CONECT   26    4   21   22                                                  
CONECT   27    5   20   40                                                  
CONECT   28    6   21   40                                                  
CONECT   29    7   36   42                                                  
CONECT   30    8   41   43                                                  
CONECT   31    9   41   45                                                  
CONECT   32   16   39   47                                                  
CONECT   33   17   39   48                                                  
CONECT   34   15   43   54                                                  
CONECT   35   22   44   55                                                  
CONECT   36   23   29   57                                                  
CONECT   37   18   46   49                                                  
CONECT   38   19   50   57                                                  
CONECT   39   32   33   46                                                  
CONECT   40   27   28   51                                                  
CONECT   41   30   31   52                                                  
CONECT   42   24   29   59                                                  
CONECT   43   30   34   58                                                  
CONECT   44   35   53   58                                                  
CONECT   45   23   31   56   59                                             
CONECT   46   37   39                                                       
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   37                                                            
CONECT   50   38                                                            
CONECT   51   40                                                            
CONECT   52   41                                                            
CONECT   53   44                                                            
CONECT   54   10   34                                                       
CONECT   55   11   35                                                       
CONECT   56   12   45                                                       
CONECT   57   36   38                                                       
CONECT   58   43   44                                                       
CONECT   59   42   45                                                       
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

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3D PDB for #<Metabolite:0x00007fecdafccb18>
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SMILES for #<Metabolite:0x00007fecdafccb18>
[H]\C(=C(\[H])C(O)=NC1=C(O)CCC1=O)C(=O)OC1CC(OC)(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:0x00007fecdafccb18>
InChI=1S/C45H67NO13/c1-24(2)42-29(7)36(57-38(50)19-18-37(49)46-39-32(47)16-17-33(39)48)23-45(56-12,59-42)31(9)41(52)30(8)43-34(54-10)15-13-14-25(3)20-27(5)40(51)28(6)21-26(4)22-35(55-11)44(53)58-43/h13-15,18-19,21-22,24,27-31,34,36,40-43,47,51-52H,16-17,20,23H2,1-12H3,(H,46,49)/b15-13+,19-18+,25-14+,26-21+,35-22-
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SynonymsNot Available
Molecular FormulaC45H67NO13
Average Mass830.025
Monoisotopic Mass829.461241221
IUPAC Name(2E)-4-[(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}-2-methoxy-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-{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-2-methoxy-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(OC)(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/C45H67NO13/c1-24(2)42-29(7)36(57-38(50)19-18-37(49)46-39-32(47)16-17-33(39)48)23-45(56-12,59-42)31(9)41(52)30(8)43-34(54-10)15-13-14-25(3)20-27(5)40(51)28(6)21-26(4)22-35(55-11)44(53)58-43/h13-15,18-19,21-22,24,27-31,34,36,40-43,47,51-52H,16-17,20,23H2,1-12H3,(H,46,49)/b15-13+,19-18+,25-14+,26-21+,35-22-
InChI KeyPZUWLJPPTRCBLM-IVJZCBLMSA-N