Showing metabocard for Bacillomycin D methyl ester (MMDBc0009701)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 02:07:51 UTC
Update Date2022-08-31 06:30:38 UTC
Metabolite IDMMDBc0009701
Metabolite Identification
Common NameBacillomycin D methyl ester
DescriptionBacillomycin D methyl ester belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on Bacillomycin D methyl ester.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb27dbf218>


  Mrv1652305152104072D          

 75 77  0  0  0  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fdb27dbf218>

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3D SDF for #<Metabolite:0x00007fdb27dbf218>

  Mrv1652305152104072D          

 75 77  0  0  0  0            999 V2000
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 41 25  1  0  0  0  0
 42 22  1  0  0  0  0
 43 29  1  0  0  0  0
 44 33  1  0  0  0  0
 45 34  1  0  0  0  0
 46 35  1  0  0  0  0
 47 37  1  0  0  0  0
 48 38  1  0  0  0  0
 49 43  1  0  0  0  0
 50 36  1  0  0  0  0
 51 39  2  0  0  0  0
 52 40  2  0  0  0  0
 53 31  1  4  0  0  0
 53 49  2  0  0  0  0
 54 35  1  4  0  0  0
 54 41  2  0  0  0  0
 55 33  1  4  0  0  0
 55 48  2  0  0  0  0
 56 34  1  4  0  0  0
 56 46  2  0  0  0  0
 57 36  1  4  0  0  0
 57 45  2  0  0  0  0
 58 37  1  4  0  0  0
 58 44  2  0  0  0  0
 59 43  1  4  0  0  0
 59 47  2  0  0  0  0
 60 23  1  0  0  0  0
 60 38  1  0  0  0  0
 60 50  1  0  0  0  0
 61 28  1  0  0  0  0
 62 29  1  0  0  0  0
 63 32  1  0  0  0  0
 64 39  1  0  0  0  0
 65 40  1  0  0  0  0
 66 41  1  0  0  0  0
 67 42  2  0  0  0  0
 68 44  1  0  0  0  0
 69 45  1  0  0  0  0
 70 46  1  0  0  0  0
 71 47  1  0  0  0  0
 72 48  1  0  0  0  0
 73 49  1  0  0  0  0
 74 50  2  0  0  0  0
 75  3  1  0  0  0  0
 75 42  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009701

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCC1CC(O)=NC(CC(O)=N)C(O)=NC(CC2=CC=C(O)C=C2)C(O)=NC(CC(O)=N)C(=O)N2CCCC2C(O)=NC(CCC(=O)OC)C(O)=NC(CO)C(O)=NC(C(C)O)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C50H78N10O15/c1-4-5-6-7-8-9-10-11-12-13-15-31-25-41(66)54-35(26-39(51)64)46(70)56-34(24-30-17-19-32(63)20-18-30)45(69)57-36(27-40(52)65)50(74)60-23-14-16-38(60)48(72)55-33(21-22-42(67)75-3)44(68)58-37(28-61)47(71)59-43(29(2)62)49(73)53-31/h17-20,29,31,33-38,43,61-63H,4-16,21-28H2,1-3H3,(H2,51,64)(H2,52,65)(H,53,73)(H,54,66)(H,55,72)(H,56,70)(H,57,69)(H,58,68)(H,59,71)

> <INCHI_KEY>
KPCSNZFMYNUTLT-UHFFFAOYSA-N

> <FORMULA>
C50H78N10O15

> <MOLECULAR_WEIGHT>
1059.229

> <EXACT_MASS>
1058.564811852

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
110.89122118134482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{12-dodecyl-1,4,7,10,14,17,20-heptahydroxy-22-[(C-hydroxycarbonimidoyl)methyl]-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3-(3-methoxy-3-oxopropyl)-23-oxo-3H,6H,9H,12H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl}ethanimidic acid

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
4.980733746666664

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.156121028962603

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6798616690527384

> <JCHEM_POLAR_SURFACE_AREA>
423.5900000000001

> <JCHEM_REFRACTIVITY>
292.1324999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[12-dodecyl-1,4,7,10,14,17,20-heptahydroxy-22-(C-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3-(3-methoxy-3-oxopropyl)-23-oxo-3H,6H,9H,12H,13H,16H,19H,22H,25H,26H,27H,27aH-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb27dbf218>
Download
PDB for #<Metabolite:0x00007fdb27dbf218>
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      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670 -31.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000 -15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.375 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.470 -22.806   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338 -26.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.470 -20.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.012 -10.244   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.107 -11.490   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.670 -22.330   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.005 -22.330   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.386  -8.837   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.091 -12.955   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.004 -29.260   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004 -24.640   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.583 -12.955   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      15.291  -7.592   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      22.244 -19.726   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      12.003 -16.170   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      12.567 -11.490   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      18.672 -24.640   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      16.004 -13.860   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      17.338 -17.710   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      16.004 -23.100   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      13.337 -20.020   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      20.005 -20.790   0.000  0.00  0.00           N+0
HETATM   61  O   UNK     0      13.337 -24.640   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      17.338  -8.470   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.854  -8.676   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      22.673 -17.710   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      13.309 -13.898   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      17.338 -30.030   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      14.670 -25.410   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      18.672 -15.400   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      13.716 -14.228   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      16.004 -20.020   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      17.338 -22.330   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      10.472 -17.549   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      17.338 -20.790   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      14.670 -30.030   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   29                                                            
CONECT    3   75                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15                                                       
CONECT   14   16   23                                                       
CONECT   15   13   31                                                       
CONECT   16   14   38                                                       
CONECT   17   19   30                                                       
CONECT   18   20   30                                                       
CONECT   19   17   32                                                       
CONECT   20   18   32                                                       
CONECT   21   22   33                                                       
CONECT   22   21   42                                                       
CONECT   23   14   60                                                       
CONECT   24   30   34                                                       
CONECT   25   31   41                                                       
CONECT   26   35   39                                                       
CONECT   27   36   40                                                       
CONECT   28   37   61                                                       
CONECT   29    2   43   62                                                  
CONECT   30   17   18   24                                                  
CONECT   31   15   25   53                                                  
CONECT   32   19   20   63                                                  
CONECT   33   21   44   55                                                  
CONECT   34   24   45   56                                                  
CONECT   35   26   46   54                                                  
CONECT   36   27   50   57                                                  
CONECT   37   28   47   58                                                  
CONECT   38   16   48   60                                                  
CONECT   39   26   51   64                                                  
CONECT   40   27   52   65                                                  
CONECT   41   25   54   66                                                  
CONECT   42   22   67   75                                                  
CONECT   43   29   49   59                                                  
CONECT   44   33   58   68                                                  
CONECT   45   34   57   69                                                  
CONECT   46   35   56   70                                                  
CONECT   47   37   59   71                                                  
CONECT   48   38   55   72                                                  
CONECT   49   43   53   73                                                  
CONECT   50   36   60   74                                                  
CONECT   51   39                                                            
CONECT   52   40                                                            
CONECT   53   31   49                                                       
CONECT   54   35   41                                                       
CONECT   55   33   48                                                       
CONECT   56   34   46                                                       
CONECT   57   36   45                                                       
CONECT   58   37   44                                                       
CONECT   59   43   47                                                       
CONECT   60   23   38   50                                                  
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   32                                                            
CONECT   64   39                                                            
CONECT   65   40                                                            
CONECT   66   41                                                            
CONECT   67   42                                                            
CONECT   68   44                                                            
CONECT   69   45                                                            
CONECT   70   46                                                            
CONECT   71   47                                                            
CONECT   72   48                                                            
CONECT   73   49                                                            
CONECT   74   50                                                            
CONECT   75    3   42                                                       
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END

Download
3D PDB for #<Metabolite:0x00007fdb27dbf218>
Download
SMILES for #<Metabolite:0x00007fdb27dbf218>
CCCCCCCCCCCCC1CC(O)=NC(CC(O)=N)C(O)=NC(CC2=CC=C(O)C=C2)C(O)=NC(CC(O)=N)C(=O)N2CCCC2C(O)=NC(CCC(=O)OC)C(O)=NC(CO)C(O)=NC(C(C)O)C(O)=N1
Download
INCHI for #<Metabolite:0x00007fdb27dbf218>
InChI=1S/C50H78N10O15/c1-4-5-6-7-8-9-10-11-12-13-15-31-25-41(66)54-35(26-39(51)64)46(70)56-34(24-30-17-19-32(63)20-18-30)45(69)57-36(27-40(52)65)50(74)60-23-14-16-38(60)48(72)55-33(21-22-42(67)75-3)44(68)58-37(28-61)47(71)59-43(29(2)62)49(73)53-31/h17-20,29,31,33-38,43,61-63H,4-16,21-28H2,1-3H3,(H2,51,64)(H2,52,65)(H,53,73)(H,54,66)(H,55,72)(H,56,70)(H,57,69)(H,58,68)(H,59,71)
Download
SynonymsNot Available
Molecular FormulaC50H78N10O15
Average Mass1059.229
Monoisotopic Mass1058.564811852
IUPAC Name2-{12-dodecyl-1,4,7,10,14,17,20-heptahydroxy-22-[(C-hydroxycarbonimidoyl)methyl]-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3-(3-methoxy-3-oxopropyl)-23-oxo-3H,6H,9H,12H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl}ethanimidic acid
Traditional Name2-[12-dodecyl-1,4,7,10,14,17,20-heptahydroxy-22-(C-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3-(3-methoxy-3-oxopropyl)-23-oxo-3H,6H,9H,12H,13H,16H,19H,22H,25H,26H,27H,27aH-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]ethanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC1CC(O)=NC(CC(O)=N)C(O)=NC(CC2=CC=C(O)C=C2)C(O)=NC(CC(O)=N)C(=O)N2CCCC2C(O)=NC(CCC(=O)OC)C(O)=NC(CO)C(O)=NC(C(C)O)C(O)=N1
InChI Identifier
InChI=1S/C50H78N10O15/c1-4-5-6-7-8-9-10-11-12-13-15-31-25-41(66)54-35(26-39(51)64)46(70)56-34(24-30-17-19-32(63)20-18-30)45(69)57-36(27-40(52)65)50(74)60-23-14-16-38(60)48(72)55-33(21-22-42(67)75-3)44(68)58-37(28-61)47(71)59-43(29(2)62)49(73)53-31/h17-20,29,31,33-38,43,61-63H,4-16,21-28H2,1-3H3,(H2,51,64)(H2,52,65)(H,53,73)(H,54,66)(H,55,72)(H,56,70)(H,57,69)(H,58,68)(H,59,71)
InChI KeyKPCSNZFMYNUTLT-UHFFFAOYSA-N