Showing metabocard for Aplasmomycin B (MMDBc0021100)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 11:13:51 UTC
Update Date2022-08-31 06:47:17 UTC
Metabolite IDMMDBc0021100
Metabolite Identification
Common NameAplasmomycin B
Description(9Z,29Z)-12-(acetyloxy)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boraoctacyclo[18.17.1.1¹,³⁴.1²,²⁰.1⁵,⁸.1¹⁴,¹⁸.1²⁵,²⁸.0¹⁸,²²]tritetraconta-9,29-dien-20-uide 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 (9Z,29Z)-12-(acetyloxy)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boraoctacyclo[18.17.1.1¹,³⁴.1²,²⁰.1⁵,⁸.1¹⁴,¹⁸.1²⁵,²⁸.0¹⁸,²²]tritetraconta-9,29-dien-20-uide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46ece03c80>


  Mrv1652305152113132D          

 62 69  0  0  0  0            999 V2000
   12.3409    4.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9742   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4870    4.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8300   -2.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6280    5.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0120    5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1047    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516    5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5055   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  43  -1
M  END
Download

3D MOL for #<Metabolite:0x00007f46ece03c80>

Download
3D SDF for #<Metabolite:0x00007f46ece03c80>

  Mrv1652305152113132D          

 62 69  0  0  0  0            999 V2000
   12.3409    4.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  43  -1
M  END
> <DATABASE_ID>
MMDBc0021100

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C([H])\C2CC(OC(=O)C3O[B-]45OC(C(=O)OC6CC(OC6C)\C([H])=C([H])/CC(OC(C)=O)C(C)(C)C6CCC(C)C3(O4)O6)C3(O5)OC(CCC3C)C(C)(C)C(O)C1)C(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C42H62BO15/c1-22-16-18-33-39(6,7)31(45)14-10-12-27-20-29(24(3)48-27)51-38(47)36-42-23(2)17-19-34(54-42)40(8,9)32(50-26(5)44)15-11-13-28-21-30(25(4)49-28)52-37(46)35-41(22,53-33)57-43(55-35,56-36)58-42/h10-13,22-25,27-36,45H,14-21H2,1-9H3/q-1/b12-10-,13-11-

> <INCHI_KEY>
OIBTYVKUADDSRJ-MIMPSMLTSA-N

> <FORMULA>
C42H62BO15

> <MOLECULAR_WEIGHT>
817.75

> <EXACT_MASS>
817.418725

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.44667689648658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E,29E)-12-(acetyloxy)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boraoctacyclo[18.17.1.1^{1,34}.1^{2,20}.1^{5,8}.1^{14,18}.1^{25,28}.0^{18,22}]tritetraconta-9,29-dien-20-uide

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.2853

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.578779952720826

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9830416486799107

> <JCHEM_POLAR_SURFACE_AREA>
172.97

> <JCHEM_REFRACTIVITY>
199.83630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E,29E)-12-(acetyloxy)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boraoctacyclo[18.17.1.1^{1,34}.1^{2,20}.1^{5,8}.1^{14,18}.1^{25,28}.0^{18,22}]tritetraconta-9,29-dien-20-uide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f46ece03c80>
Download
PDB for #<Metabolite:0x00007f46ece03c80>
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      23.036   8.082   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.752  -0.224   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.174   2.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.042   7.754   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.949  -4.999   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.972  10.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.689   9.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.394  -1.448   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.554  -1.182   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.950   9.270   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.052   0.654   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.131   7.931   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.329   2.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.216  10.185   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.210  -0.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.930   9.891   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.264  -1.497   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.395   9.676   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.754  -1.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.100   5.427   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.796   4.271   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.528   8.391   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.289  -0.135   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.079   3.924   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.503   6.312   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.347  -3.511   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.858   6.370   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.245   3.741   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.637   3.937   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.053   5.781   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.725   9.858   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.656  -0.935   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.155   8.094   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.808   0.478   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.340   6.046   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.883   2.312   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.638   6.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.332   2.363   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.654   8.597   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.420   0.092   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.058   6.918   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.275   1.642   0.000  0.00  0.00           C+0
HETATM   43  B   UNK     0      19.593   4.259   0.000  0.00  0.00           B-1
HETATM   44  O   UNK     0      25.835  -3.112   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      17.562  11.151   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      23.570   7.997   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.950   0.871   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.610   5.409   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      27.248   4.963   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      23.258  -2.423   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.937   3.068   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.103   6.883   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      21.016   7.513   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      18.917   0.668   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      21.108   4.568   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      18.112   3.823   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      18.927   5.728   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      20.323   2.829   0.000  0.00  0.00           O+0
HETATM   59  H   UNK     0      12.820  10.317   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      27.486   0.092   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.690   8.475   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      27.866   2.088   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   39                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   40                                                            
CONECT   10   12   14   59                                                  
CONECT   11   13   15   60                                                  
CONECT   12   10   27   61                                                  
CONECT   13   11   28   62                                                  
CONECT   14   10   31                                                       
CONECT   15   11   32                                                       
CONECT   16   18   22                                                       
CONECT   17   19   23                                                       
CONECT   18   16   33                                                       
CONECT   19   17   34                                                       
CONECT   20   27   29                                                       
CONECT   21   28   30                                                       
CONECT   22    1   16   41                                                  
CONECT   23    2   17   42                                                  
CONECT   24    3   29   48                                                  
CONECT   25    4   30   49                                                  
CONECT   26    5   44   50                                                  
CONECT   27   12   20   48                                                  
CONECT   28   13   21   49                                                  
CONECT   29   20   24   51                                                  
CONECT   30   21   25   52                                                  
CONECT   31   14   39   45                                                  
CONECT   32   15   40   50                                                  
CONECT   33   18   39   53                                                  
CONECT   34   19   40   54                                                  
CONECT   35   37   41   55                                                  
CONECT   36   38   42   56                                                  
CONECT   37   35   46   52                                                  
CONECT   38   36   47   51                                                  
CONECT   39    6    7   31   33                                             
CONECT   40    8    9   32   34                                             
CONECT   41   22   35   53   57                                             
CONECT   42   23   36   54   58                                             
CONECT   43   55   56   57   58                                             
CONECT   44   26                                                            
CONECT   45   31                                                            
CONECT   46   37                                                            
CONECT   47   38                                                            
CONECT   48   24   27                                                       
CONECT   49   25   28                                                       
CONECT   50   26   32                                                       
CONECT   51   29   38                                                       
CONECT   52   30   37                                                       
CONECT   53   33   41                                                       
CONECT   54   34   42                                                       
CONECT   55   35   43                                                       
CONECT   56   36   43                                                       
CONECT   57   41   43                                                       
CONECT   58   42   43                                                       
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

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3D PDB for #<Metabolite:0x00007f46ece03c80>
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SMILES for #<Metabolite:0x00007f46ece03c80>
[H]\C1=C([H])\C2CC(OC(=O)C3O[B-]45OC(C(=O)OC6CC(OC6C)\C([H])=C([H])/CC(OC(C)=O)C(C)(C)C6CCC(C)C3(O4)O6)C3(O5)OC(CCC3C)C(C)(C)C(O)C1)C(C)O2
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INCHI for #<Metabolite:0x00007f46ece03c80>
InChI=1S/C42H62BO15/c1-22-16-18-33-39(6,7)31(45)14-10-12-27-20-29(24(3)48-27)51-38(47)36-42-23(2)17-19-34(54-42)40(8,9)32(50-26(5)44)15-11-13-28-21-30(25(4)49-28)52-37(46)35-41(22,53-33)57-43(55-35,56-36)58-42/h10-13,22-25,27-36,45H,14-21H2,1-9H3/q-1/b12-10-,13-11-
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SynonymsNot Available
Molecular FormulaC42H62BO15
Average Mass817.75
Monoisotopic Mass817.418725
IUPAC Name(9E,29E)-12-(acetyloxy)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boraoctacyclo[18.17.1.1^{1,34}.1^{2,20}.1^{5,8}.1^{14,18}.1^{25,28}.0^{18,22}]tritetraconta-9,29-dien-20-uide
Traditional Name(9E,29E)-12-(acetyloxy)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boraoctacyclo[18.17.1.1^{1,34}.1^{2,20}.1^{5,8}.1^{14,18}.1^{25,28}.0^{18,22}]tritetraconta-9,29-dien-20-uide
CAS Registry NumberNot Available
SMILES
[H]\C1=C([H])\C2CC(OC(=O)C3O[B-]45OC(C(=O)OC6CC(OC6C)\C([H])=C([H])/CC(OC(C)=O)C(C)(C)C6CCC(C)C3(O4)O6)C3(O5)OC(CCC3C)C(C)(C)C(O)C1)C(C)O2
InChI Identifier
InChI=1S/C42H62BO15/c1-22-16-18-33-39(6,7)31(45)14-10-12-27-20-29(24(3)48-27)51-38(47)36-42-23(2)17-19-34(54-42)40(8,9)32(50-26(5)44)15-11-13-28-21-30(25(4)49-28)52-37(46)35-41(22,53-33)57-43(55-35,56-36)58-42/h10-13,22-25,27-36,45H,14-21H2,1-9H3/q-1/b12-10-,13-11-
InChI KeyOIBTYVKUADDSRJ-MIMPSMLTSA-N