MiMeDB: Showing metabocard for Bafilomycin B2 (MMDBc0018008)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:17:02 UTC

Update Date

2025-10-07 16:06:47 UTC

Metabolite ID

MMDBc0018008

Metabolite Identification

Common Name

Bafilomycin B2

Description

Bafilomycin B2 is a macrolide antibiotic belonging to the class of compounds known as bafilomycins. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110172D          

 66 68  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
    2.1203   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263   -3.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113   -1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024    0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    3.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -2.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -2.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8844    0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372    2.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -3.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    4.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998   -2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4163   -1.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1774    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    3.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0571    2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649    1.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195   -0.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    2.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 13  1  0  0  0  0
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 17 16  1  0  0  0  0
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 65 21  1  0  0  0  0
 66 22  1  0  0  0  0
M  END


  Mrv1652305152110172D          

 66 68  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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    3.2209   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263   -3.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113   -1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5368   -1.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692   -3.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 66 22  1  0  0  0  0
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

$$$$

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

Synonyms

Not Available

Molecular Formula

C₄₅H₆₇NO₁₃

Average Mass

830.025

Monoisotopic Mass

829.461241221

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 Number

Not 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 Key

PZUWLJPPTRCBLM-IVJZCBLMSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Fatty acid ester
Ketal
Oxane
N-acyl-amine
Fatty acyl
Dicarboxylic acid or derivatives
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Ketone
Lactone
Carboxamide group
Cyclic ketone
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organopnictogen compound
Aldehyde
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0031 g/L	ALOGPS
logP	5.04	ALOGPS
logP	6.5	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	0.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	199.87 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	228.13 m³·mol⁻¹	ChemAxon
Polarizability	90.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	17.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	65.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	987.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	823.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	997.8
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	165.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	5008.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	107.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	417.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	780.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	149.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	132.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	262.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	10.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	80.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	133.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	606.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2288.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1827.5

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Actinobacteria	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00018563

Chemspider ID

8548736

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10373292

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Bafilomycin B2 (MMDBc0018008)

MOL for #<Metabolite:0x00007fadd4820788>

3D MOL for #<Metabolite:0x00007fadd4820788>

3D SDF for #<Metabolite:0x00007fadd4820788>

3D-SDF for #<Metabolite:0x00007fadd4820788>

PDB for #<Metabolite:0x00007fadd4820788>

3D PDB for #<Metabolite:0x00007fadd4820788>

SMILES for #<Metabolite:0x00007fadd4820788>

INCHI for #<Metabolite:0x00007fadd4820788>

Structure for #<Metabolite:0x00007fadd4820788>

3D Structure for #<Metabolite:0x00007fadd4820788>