Showing metabocard for Pumilacidin B (MMDBc0002802)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-14 21:02:20 UTC
Update Date2025-10-07 16:04:38 UTC
Metabolite IDMMDBc0002802
Metabolite Identification
Common NamePumilacidin B
DescriptionPumilacidin B is a secondary metabolite belonging to the class of polyketides. There is limited literature available on this compound, and further research is needed to fully understand its properties and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f2e3b2b4c18>


  Mrv1652305142123022D          

 81 81  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007f2e3b2b4c18>

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3D SDF for #<Metabolite:0x00007f2e3b2b4c18>

  Mrv1652305142123022D          

 81 81  0  0  1  0            999 V2000
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    2.1435    0.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 20  1  0  0  0  0
 31  3  1  0  0  0  0
 31  4  1  0  0  0  0
 31 24  1  0  0  0  0
 32  5  1  0  0  0  0
 32  6  1  0  0  0  0
 32 25  1  0  0  0  0
 33  7  1  0  0  0  0
 33  8  1  0  0  0  0
 33 26  1  0  0  0  0
 34  9  1  0  0  0  0
 34 10  1  0  0  0  0
 34 27  1  0  0  0  0
 35 11  1  0  0  0  0
 35 12  1  0  0  0  0
 36 21  1  0  0  0  0
 36 28  1  0  0  0  0
 37 22  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41 27  1  0  0  0  0
 42 29  1  6  0  0  0
 43 28  1  0  0  0  0
 44 23  1  0  0  0  0
 45 29  1  0  0  0  0
 46 35  1  6  0  0  0
 47 37  1  0  0  0  0
 48 38  1  0  0  0  0
 49 39  1  0  0  0  0
 50 40  1  0  0  0  0
 51 42  1  0  0  0  0
 52 41  1  0  0  0  0
 53 46  1  0  0  0  0
 54 37  1  4  0  0  0
 54 43  2  0  0  0  0
 55 38  1  4  0  0  0
 55 47  2  0  0  0  0
 56 39  1  4  0  0  0
 56 48  2  0  0  0  0
 57 40  1  4  0  0  0
 57 49  2  0  0  0  0
 58 41  1  4  0  0  0
 58 51  2  0  0  0  0
 59 42  1  0  0  0  0
 59 50  2  0  0  0  0
 60 46  1  0  0  0  0
 60 52  2  0  0  0  0
 61 43  1  0  0  0  0
 62 44  2  0  0  0  0
 63 44  1  0  0  0  0
 64 45  2  0  0  0  0
 65 45  1  0  0  0  0
 66 47  1  0  0  0  0
 67 48  1  0  0  0  0
 68 49  1  0  0  0  0
 50 69  1  4  0  0  0
 70 51  1  0  0  0  0
 52 71  1  4  0  0  0
 72 53  2  0  0  0  0
 73 36  1  0  0  0  0
 73 53  1  0  0  0  0
 74 36  1  0  0  0  0
 75 37  1  0  0  0  0
 76 38  1  0  0  0  0
 77 39  1  0  0  0  0
 78 40  1  0  0  0  0
 79 41  1  0  0  0  0
 42 80  1  6  0  0  0
 46 81  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002802

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1(CCCCCCCCCC(C)C)CC(O)=NC([H])(CCC(O)=O)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CC(C)C)C(O)=N[C@@]([H])(CC(O)=O)C(O)=NC([H])(CC(C)C)C(O)=N[C@@]([H])(C(C)C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)56-39(25-32(5)6)49(68)57-40(26-33(7)8)50(69)59-42(29-45(64)65)51(70)58-41(27-34(9)10)52(71)60-46(35(11)12)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,60,71)(H,62,63)(H,64,65)/t36?,37?,38?,39?,40?,41?,42-,46-/m0/s1

> <INCHI_KEY>
YYDHQQDSOVDOJR-DLNKYFFQSA-N

> <FORMULA>
C53H93N7O13

> <MOLECULAR_WEIGHT>
1036.363

> <EXACT_MASS>
1035.683136083

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
116.16298151796141

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,9S)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-6,12,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
11.978693741000003

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.332486589296056

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9223221770533003

> <JCHEM_POLAR_SURFACE_AREA>
329.03

> <JCHEM_REFRACTIVITY>
275.703

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,9S)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f2e3b2b4c18>
Download
PDB for #<Metabolite:0x00007f2e3b2b4c18>
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     -13.404   0.230   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.070   2.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.803   5.223   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.813   7.692   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.316   9.354   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.950   7.245   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.434   3.971   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.424   1.502   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.128  -1.687   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.118  -4.156   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.842  -2.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.199  -2.767   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.402   0.230   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.736   1.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.068   1.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.069   0.230   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.735   0.230   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.403   1.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.401   1.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.737   0.230   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.067   0.230   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.411   5.810   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.999   6.424   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.446   5.583   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.307   6.886   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.791   3.611   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.485  -2.047   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.091   1.995   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.346  -0.744   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.070   1.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.021   6.166   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.524   7.828   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.216   3.028   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.911  -2.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.417  -1.824   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.266   1.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.586   4.280   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.654   4.057   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.514   5.360   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.573   2.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.277  -0.521   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.138   0.782   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.674   3.421   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.824   7.954   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.771  -1.327   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.209  -0.298   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.011   3.697   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.872   5.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.940   4.777   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.781   1.142   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.920  -0.161   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.852   0.062   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.991  -1.241   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       2.210   3.307   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       6.229   4.640   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      10.297   4.417   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      13.148   3.251   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       9.495   0.422   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      13.563   0.199   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       5.634  -0.881   0.000  0.00  0.00           N+0
HETATM   61  O   UNK     0      -0.137   4.730   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.412   8.567   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       3.062   8.870   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      13.979  -2.853   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      14.989  -0.384   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.219   2.171   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.664   6.526   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      14.157   5.720   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      16.206   0.559   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      11.985  -1.273   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       6.644   1.588   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.263  -2.598   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       1.566  -0.658   0.000  0.00  0.00           O+0
HETATM   74  H   UNK     0       2.600   1.770   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.760   2.750   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.862   2.531   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      12.732   6.303   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      15.998   2.085   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.060  -1.464   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      11.930   2.308   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.001   1.228   0.000  0.00  0.00           H+0
CONECT    1   30                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10   34                                                            
CONECT   11   35                                                            
CONECT   12   35                                                            
CONECT   13   14   15                                                       
CONECT   14   13   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   30                                                       
CONECT   21   19   36                                                       
CONECT   22   23   37                                                       
CONECT   23   22   44                                                       
CONECT   24   31   38                                                       
CONECT   25   32   39                                                       
CONECT   26   33   40                                                       
CONECT   27   34   41                                                       
CONECT   28   36   43                                                       
CONECT   29   42   45                                                       
CONECT   30    1    2   20                                                  
CONECT   31    3    4   24                                                  
CONECT   32    5    6   25                                                  
CONECT   33    7    8   26                                                  
CONECT   34    9   10   27                                                  
CONECT   35   11   12   46                                                  
CONECT   36   21   28   73   74                                             
CONECT   37   22   47   54   75                                             
CONECT   38   24   48   55   76                                             
CONECT   39   25   49   56   77                                             
CONECT   40   26   50   57   78                                             
CONECT   41   27   52   58   79                                             
CONECT   42   29   51   59   80                                             
CONECT   43   28   54   61                                                  
CONECT   44   23   62   63                                                  
CONECT   45   29   64   65                                                  
CONECT   46   35   53   60   81                                             
CONECT   47   37   55   66                                                  
CONECT   48   38   56   67                                                  
CONECT   49   39   57   68                                                  
CONECT   50   40   59   69                                                  
CONECT   51   42   58   70                                                  
CONECT   52   41   60   71                                                  
CONECT   53   46   72   73                                                  
CONECT   54   37   43                                                       
CONECT   55   38   47                                                       
CONECT   56   39   48                                                       
CONECT   57   40   49                                                       
CONECT   58   41   51                                                       
CONECT   59   42   50                                                       
CONECT   60   46   52                                                       
CONECT   61   43                                                            
CONECT   62   44                                                            
CONECT   63   44                                                            
CONECT   64   45                                                            
CONECT   65   45                                                            
CONECT   66   47                                                            
CONECT   67   48                                                            
CONECT   68   49                                                            
CONECT   69   50                                                            
CONECT   70   51                                                            
CONECT   71   52                                                            
CONECT   72   53                                                            
CONECT   73   36   53                                                       
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   40                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   46                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  162    0
END

Download
3D PDB for #<Metabolite:0x00007f2e3b2b4c18>
Download
SMILES for #<Metabolite:0x00007f2e3b2b4c18>
[H]C1(CCCCCCCCCC(C)C)CC(O)=NC([H])(CCC(O)=O)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CC(C)C)C(O)=N[C@@]([H])(CC(O)=O)C(O)=NC([H])(CC(C)C)C(O)=N[C@@]([H])(C(C)C)C(=O)O1
Download
INCHI for #<Metabolite:0x00007f2e3b2b4c18>
InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)56-39(25-32(5)6)49(68)57-40(26-33(7)8)50(69)59-42(29-45(64)65)51(70)58-41(27-34(9)10)52(71)60-46(35(11)12)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,60,71)(H,62,63)(H,64,65)/t36?,37?,38?,39?,40?,41?,42-,46-/m0/s1
Download
Synonyms
ValueSource
3-[(3S,9S)-9-(Carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-6,12,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoateGenerator
Molecular FormulaC53H93N7O13
Average Mass1036.363
Monoisotopic Mass1035.683136083
IUPAC Name3-[(3S,9S)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-6,12,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid
Traditional Name3-[(3S,9S)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
[H]C1(CCCCCCCCCC(C)C)CC(O)=NC([H])(CCC(O)=O)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CC(C)C)C(O)=N[C@@]([H])(CC(O)=O)C(O)=NC([H])(CC(C)C)C(O)=N[C@@]([H])(C(C)C)C(=O)O1
InChI Identifier
InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)56-39(25-32(5)6)49(68)57-40(26-33(7)8)50(69)59-42(29-45(64)65)51(70)58-41(27-34(9)10)52(71)60-46(35(11)12)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,60,71)(H,62,63)(H,64,65)/t36?,37?,38?,39?,40?,41?,42-,46-/m0/s1
InChI KeyYYDHQQDSOVDOJR-DLNKYFFQSA-N