Showing metabocard for Bafilomycin C2 (MMDBc0013445)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 04:45:49 UTC
Update Date2022-08-31 06:36:10 UTC
Metabolite IDMMDBc0013445
Metabolite Identification
Common NameBafilomycin C2
DescriptionBafilomycin C2 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 Bafilomycin C2.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000556b6adcaef8>


  Mrv1652305152106452D          

 59 60  0  0  0  0            999 V2000
    4.8923    4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    3.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    7.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    5.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    3.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    8.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    6.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    9.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    6.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    6.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    8.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    9.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    8.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    3.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1778    3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9704    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8590    8.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    3.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4633    4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0344    2.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5548    8.6557    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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 59 20  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000556b6adcaef8>

Download
3D SDF for #<Metabolite:0x0000556b6adcaef8>

  Mrv1652305152106452D          

 59 60  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0013445

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\[H])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)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O12/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H,41,42)/b15-13+,17-16+,23-14+,24-19+,31-20-

> <INCHI_KEY>
JJWSROGFOAZFRD-QXJRIXSMSA-N

> <FORMULA>
C40H62O12

> <MOLECULAR_WEIGHT>
734.924

> <EXACT_MASS>
734.424127436

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
80.06012493890638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <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]-4-oxobut-2-enoic acid

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
6.581539553333331

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.455831733589957

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.143550936910594

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7343526104475088

> <JCHEM_POLAR_SURFACE_AREA>
167.27999999999997

> <JCHEM_REFRACTIVITY>
200.39420000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-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]-4-oxobut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000556b6adcaef8>
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PDB for #<Metabolite:0x0000556b6adcaef8>
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       9.132   8.046   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.799   5.736   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.696  14.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.116  11.446   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.082  14.397   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.353  10.261   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.131   5.736   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.205  15.609   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.625  11.268   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.835  17.696   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.044  13.052   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.638  11.268   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.001  16.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.411  17.096   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.538  16.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.203   5.736   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.130   4.966   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.958  15.473   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.989   9.976   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.040   9.322   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.798   9.586   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.799   7.276   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.523  16.031   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.450   9.943   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.579  14.064   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.054  11.089   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.131   7.276   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.678  14.162   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.141  11.535   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.603  15.330   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.072  10.387   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.798   8.046   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.537   4.966   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.464   5.736   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.612  12.524   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.668  12.982   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.465   8.046   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.162  13.895   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.508  10.945   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.131  10.356   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.871   5.736   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.537   3.426   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.798   4.966   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.129  12.256   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.185  13.250   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.573   9.833   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.902  16.157   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.755  11.686   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.121  11.535   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.464   7.276   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.128  12.355   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.465   9.586   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      -1.334  14.972   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.678  18.613   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.159  17.852   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.203   7.276   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.130   3.426   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.609   8.567   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.773   7.806   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7   27                                                            
CONECT    8   28                                                            
CONECT    9   29                                                            
CONECT   10   47                                                            
CONECT   11   48                                                            
CONECT   12   49                                                            
CONECT   13   14   15   53                                                  
CONECT   14   13   23   54                                                  
CONECT   15   13   30   55                                                  
CONECT   16   17   33   56                                                  
CONECT   17   16   34   57                                                  
CONECT   18   23   25                                                       
CONECT   19   24   26   58                                                  
CONECT   20   24   31   59                                                  
CONECT   21   32   40                                                       
CONECT   22    1    2   37                                                  
CONECT   23    3   14   18                                                  
CONECT   24    4   19   20                                                  
CONECT   25    5   18   35                                                  
CONECT   26    6   19   35                                                  
CONECT   27    7   32   37                                                  
CONECT   28    8   36   38                                                  
CONECT   29    9   36   40                                                  
CONECT   30   15   38   47                                                  
CONECT   31   20   39   48                                                  
CONECT   32   21   27   50                                                  
CONECT   33   16   41   42                                                  
CONECT   34   17   43   50                                                  
CONECT   35   25   26   44                                                  
CONECT   36   28   29   45                                                  
CONECT   37   22   27   52                                                  
CONECT   38   28   30   51                                                  
CONECT   39   31   46   51                                                  
CONECT   40   21   29   49   52                                             
CONECT   41   33                                                            
CONECT   42   33                                                            
CONECT   43   34                                                            
CONECT   44   35                                                            
CONECT   45   36                                                            
CONECT   46   39                                                            
CONECT   47   10   30                                                       
CONECT   48   11   31                                                       
CONECT   49   12   40                                                       
CONECT   50   32   34                                                       
CONECT   51   38   39                                                       
CONECT   52   37   40                                                       
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

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3D PDB for #<Metabolite:0x0000556b6adcaef8>
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SMILES for #<Metabolite:0x0000556b6adcaef8>
[H]\C(=C(\[H])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)C(O)=O
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INCHI for #<Metabolite:0x0000556b6adcaef8>
InChI=1S/C40H62O12/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H,41,42)/b15-13+,17-16+,23-14+,24-19+,31-20-
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SynonymsNot Available
Molecular FormulaC40H62O12
Average Mass734.924
Monoisotopic Mass734.424127436
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]-4-oxobut-2-enoic 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]-4-oxobut-2-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])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)C(O)=O
InChI Identifier
InChI=1S/C40H62O12/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H,41,42)/b15-13+,17-16+,23-14+,24-19+,31-20-
InChI KeyJJWSROGFOAZFRD-QXJRIXSMSA-N