Showing metabocard for Asterobactin B (MMDBc0007762)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 00:50:13 UTC
Update Date2022-08-31 06:27:42 UTC
Metabolite IDMMDBc0007762
Metabolite Identification
Common NameAsterobactin B
DescriptionAsterobactin B belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Asterobactin B.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007feceb795128>


  Mrv1652305152102502D          

 55 55  0  0  0  0            999 V2000
   -4.9493    6.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    9.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    7.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    7.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    7.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    7.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    7.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    6.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   11.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   11.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    7.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0819    7.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   12.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    8.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   10.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    6.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    8.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 54 21  1  0  0  0  0
 54 33  1  0  0  0  0
 55 29  1  0  0  0  0
 55 34  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007feceb795128>

Download
3D SDF for #<Metabolite:0x00007feceb795128>

  Mrv1652305152102502D          

 55 55  0  0  0  0            999 V2000
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 55 34  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007762

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCC(OC(=O)C(CCCN(O)C=O)N=C(O)C(O)COC(=O)C1=CC=CC=C1O)C(C)C(O)=NC(CCCN(O)C(N)=N)C(O)=NO

> <INCHI_IDENTIFIER>
InChI=1S/C35H57N7O13/c1-3-4-5-6-7-8-9-18-29(23(2)30(46)38-25(31(47)40-51)15-13-20-42(53)35(36)37)55-34(50)26(16-12-19-41(52)22-43)39-32(48)28(45)21-54-33(49)24-14-10-11-17-27(24)44/h10-11,14,17,22-23,25-26,28-29,44-45,51-53H,3-9,12-13,15-16,18-21H2,1-2H3,(H3,36,37)(H,38,46)(H,39,48)(H,40,47)

> <INCHI_KEY>
HQVYJMIMXNUBLA-UHFFFAOYSA-N

> <FORMULA>
C35H57N7O13

> <MOLECULAR_WEIGHT>
783.877

> <EXACT_MASS>
783.401434923

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
82.05561354744589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-{[1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl)oxy]-N-[1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methyldodecanimidic acid

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.6111166527710594

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3914507633460715

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7925193667656245

> <JCHEM_PKA_STRONGEST_BASIC>
10.034773038828392

> <JCHEM_POLAR_SURFACE_AREA>
324.94

> <JCHEM_REFRACTIVITY>
207.8300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-{[1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl)oxy]-N-[1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methyldodecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007feceb795128>
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PDB for #<Metabolite:0x00007feceb795128>
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      -9.239  12.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.657  17.532   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.589  13.248   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.352  14.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.939  13.554   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.703  14.472   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.289  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.053  14.778   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.537   1.009   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.950   0.397   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.250  12.636   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.173  21.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.360   2.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.759  20.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.837  13.248   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.187   1.315   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.360  14.166   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.486  13.554   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.349  23.039   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.480   7.435   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.136  13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.420  16.614   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.597   3.457   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.583  19.367   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.600  12.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.010   2.845   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.717   8.353   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.597  15.084   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.007  17.226   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.819  18.450   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.540   9.882   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.420   4.987   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.187  12.942   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.939  25.181   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -5.352  25.793   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      -2.703  26.099   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       0.830  18.755   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       5.777  10.800   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      -1.643  16.920   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      10.899  12.942   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      -3.762  23.651   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      13.549  13.248   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.247   3.763   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.130   7.741   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.229  16.308   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.233  19.061   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.127  10.494   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.007   5.599   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.950  12.024   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.879  16.002   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      11.076  11.412   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.999  22.733   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.657   5.905   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.010  14.472   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   23                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   18                                                       
CONECT   10   11   14                                                       
CONECT   11   10   17                                                       
CONECT   12   16   19                                                       
CONECT   13   15   20                                                       
CONECT   14   10   24                                                       
CONECT   15   13   25                                                       
CONECT   16   12   26                                                       
CONECT   17   11   27                                                       
CONECT   18    9   29                                                       
CONECT   19   12   41                                                       
CONECT   20   13   42                                                       
CONECT   21   28   54                                                       
CONECT   22   41   43                                                       
CONECT   23    2   29   30                                                  
CONECT   24   14   27   33                                                  
CONECT   25   15   31   38                                                  
CONECT   26   16   34   39                                                  
CONECT   27   17   24   44                                                  
CONECT   28   21   32   45                                                  
CONECT   29   18   23   55                                                  
CONECT   30   23   38   46                                                  
CONECT   31   25   40   47                                                  
CONECT   32   28   39   48                                                  
CONECT   33   24   49   54                                                  
CONECT   34   26   50   55                                                  
CONECT   35   36   37   42                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   25   30                                                       
CONECT   39   26   32                                                       
CONECT   40   31   51                                                       
CONECT   41   19   22   52                                                  
CONECT   42   20   35   53                                                  
CONECT   43   22                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   40                                                            
CONECT   52   41                                                            
CONECT   53   42                                                            
CONECT   54   21   33                                                       
CONECT   55   29   34                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

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3D PDB for #<Metabolite:0x00007feceb795128>
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SMILES for #<Metabolite:0x00007feceb795128>
CCCCCCCCCC(OC(=O)C(CCCN(O)C=O)N=C(O)C(O)COC(=O)C1=CC=CC=C1O)C(C)C(O)=NC(CCCN(O)C(N)=N)C(O)=NO
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INCHI for #<Metabolite:0x00007feceb795128>
InChI=1S/C35H57N7O13/c1-3-4-5-6-7-8-9-18-29(23(2)30(46)38-25(31(47)40-51)15-13-20-42(53)35(36)37)55-34(50)26(16-12-19-41(52)22-43)39-32(48)28(45)21-54-33(49)24-14-10-11-17-27(24)44/h10-11,14,17,22-23,25-26,28-29,44-45,51-53H,3-9,12-13,15-16,18-21H2,1-2H3,(H3,36,37)(H,38,46)(H,39,48)(H,40,47)
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SynonymsNot Available
Molecular FormulaC35H57N7O13
Average Mass783.877
Monoisotopic Mass783.401434923
IUPAC Name3-[(2-{[1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl)oxy]-N-[1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methyldodecanimidic acid
Traditional Name3-[(2-{[1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl)oxy]-N-[1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methyldodecanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(OC(=O)C(CCCN(O)C=O)N=C(O)C(O)COC(=O)C1=CC=CC=C1O)C(C)C(O)=NC(CCCN(O)C(N)=N)C(O)=NO
InChI Identifier
InChI=1S/C35H57N7O13/c1-3-4-5-6-7-8-9-18-29(23(2)30(46)38-25(31(47)40-51)15-13-20-42(53)35(36)37)55-34(50)26(16-12-19-41(52)22-43)39-32(48)28(45)21-54-33(49)24-14-10-11-17-27(24)44/h10-11,14,17,22-23,25-26,28-29,44-45,51-53H,3-9,12-13,15-16,18-21H2,1-2H3,(H3,36,37)(H,38,46)(H,39,48)(H,40,47)
InChI KeyHQVYJMIMXNUBLA-UHFFFAOYSA-N