MiMeDB: Showing metabocard for Plusbacin A1 (MMDBc0004256)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:19:22 UTC

Update Date

2025-10-07 16:04:51 UTC

Metabolite ID

MMDBc0004256

Metabolite Identification

Common Name

Plusbacin A1

Description

Plusbacin A1 is a lipopeptide antibiotic belonging to the class of cyclic lipopeptides. There is limited literature available regarding this metabolite, indicating that further research may be needed to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100192D          

 79 81  0  0  0  0            999 V2000
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   17.1473   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152100192D          

 79 81  0  0  0  0            999 V2000
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 13  1  0  0  0  0
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 20 17  1  0  0  0  0
 23  2  1  0  0  0  0
 24  3  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  1  0  0  0  0
 26 15  1  0  0  0  0
 27 22  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 21  1  0  0  0  0
 31 24  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38 26  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 43 23  1  0  0  0  0
 44 27  1  0  0  0  0
 45 36  1  0  0  0  0
 46 37  1  0  0  0  0
 47 33  1  0  0  0  0
 49 48  2  0  0  0  0
 50 48  1  0  0  0  0
 51 18  1  0  0  0  0
 51 48  1  0  0  0  0
 52 23  1  4  0  0  0
 52 39  2  0  0  0  0
 53 26  1  4  0  0  0
 53 41  2  0  0  0  0
 54 27  1  4  0  0  0
 54 40  2  0  0  0  0
 55 30  2  0  0  0  0
 55 31  1  4  0  0  0
 56 32  1  4  0  0  0
 56 38  2  0  0  0  0
 57 33  1  4  0  0  0
 57 42  2  0  0  0  0
 58 19  1  0  0  0  0
 58 34  1  0  0  0  0
 58 43  1  0  0  0  0
 59 20  1  0  0  0  0
 59 35  1  0  0  0  0
 59 44  1  0  0  0  0
 60 22  1  0  0  0  0
 61 24  1  0  0  0  0
 62 28  1  0  0  0  0
 63 29  1  0  0  0  0
 64 30  1  0  0  0  0
 65 36  1  0  0  0  0
 66 37  1  0  0  0  0
 67 38  1  0  0  0  0
 68 39  1  0  0  0  0
 69 40  1  0  0  0  0
 70 41  1  0  0  0  0
 71 42  1  0  0  0  0
 72 43  2  0  0  0  0
 73 44  2  0  0  0  0
 74 45  2  0  0  0  0
 75 45  1  0  0  0  0
 76 46  2  0  0  0  0
 77 46  1  0  0  0  0
 78 47  2  0  0  0  0
 79 25  1  0  0  0  0
 79 47  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004256

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCC1CC(O)=NC(C(C)O)C(O)=NC(C)C(=O)N2CCC(O)C2C(O)=NC(CCCNC(N)=N)C(O)=NC(C(O)C(O)=O)C(O)=NC(CO)C(=O)N2CCC(O)C2C(O)=NC(C(O)C(O)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C48H79N11O20/c1-4-5-6-7-8-9-10-11-12-14-25-21-30(64)55-31(24(3)61)39(68)52-23(2)43(72)58-19-16-28(62)34(58)41(70)53-26(15-13-18-51-48(49)50)38(67)56-32(36(65)45(74)75)40(69)54-27(22-60)44(73)59-20-17-29(63)35(59)42(71)57-33(47(78)79-25)37(66)46(76)77/h23-29,31-37,60-63,65-66H,4-22H2,1-3H3,(H,52,68)(H,53,70)(H,54,69)(H,55,64)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,49,50,51)

> <INCHI_KEY>
AMBMNVMTAJAUOI-UHFFFAOYSA-N

> <FORMULA>
C48H79N11O20

> <MOLECULAR_WEIGHT>
1130.217

> <EXACT_MASS>
1129.550283988

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
114.08308938602124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-2,17,27-trioxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl]-2-hydroxyacetic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-3.657646160916985

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.741952704159064

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3272626252943147

> <JCHEM_PKA_STRONGEST_BASIC>
11.847425852197214

> <JCHEM_POLAR_SURFACE_AREA>
520.34

> <JCHEM_REFRACTIVITY>
281.1075000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-2,17,27-trioxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl](hydroxy)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.008  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.676 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340 -13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342 -13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.045  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.822 -23.227   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.009 -13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.140  -7.224   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.353 -23.066   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.341 -20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.007  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.008 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.140  -9.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.195 -21.820   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.007 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.341  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.675 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.676  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.008 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.342 -10.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.342  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      38.677 -13.090   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      40.010 -12.320   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      38.677 -14.630   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      37.343 -12.320   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      30.675  -6.930   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      33.342 -11.550   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      29.341 -18.480   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      28.007 -10.010   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      30.675 -14.630   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      24.006 -18.480   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      34.676  -7.700   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      26.674 -21.560   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      26.674  -9.240   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      36.616 -11.181   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      22.689 -21.500   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      29.341 -12.320   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      33.342 -16.170   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      33.342 -14.630   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      28.715  -6.293   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      28.007 -16.170   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      31.810 -10.171   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      26.674 -18.480   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      33.342  -5.390   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      29.341 -21.560   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      33.342 -19.250   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      31.382 -19.887   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      25.340 -14.630   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
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   14                                                       
CONECT   13   15   18                                                       
CONECT   14   12   25                                                       
CONECT   15   13   26                                                       
CONECT   16   19   28                                                       
CONECT   17   20   29                                                       
CONECT   18   13   51                                                       
CONECT   19   16   58                                                       
CONECT   20   17   59                                                       
CONECT   21   25   30                                                       
CONECT   22   27   60                                                       
CONECT   23    2   43   52                                                  
CONECT   24    3   31   61                                                  
CONECT   25   14   21   79                                                  
CONECT   26   15   38   53                                                  
CONECT   27   22   44   54                                                  
CONECT   28   16   34   62                                                  
CONECT   29   17   35   63                                                  
CONECT   30   21   55   64                                                  
CONECT   31   24   39   55                                                  
CONECT   32   36   40   56                                                  
CONECT   33   37   47   57                                                  
CONECT   34   28   41   58                                                  
CONECT   35   29   42   59                                                  
CONECT   36   32   45   65                                                  
CONECT   37   33   46   66                                                  
CONECT   38   26   56   67                                                  
CONECT   39   31   52   68                                                  
CONECT   40   32   54   69                                                  
CONECT   41   34   53   70                                                  
CONECT   42   35   57   71                                                  
CONECT   43   23   58   72                                                  
CONECT   44   27   59   73                                                  
CONECT   45   36   74   75                                                  
CONECT   46   37   76   77                                                  
CONECT   47   33   78   79                                                  
CONECT   48   49   50   51                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   18   48                                                       
CONECT   52   23   39                                                       
CONECT   53   26   41                                                       
CONECT   54   27   40                                                       
CONECT   55   30   31                                                       
CONECT   56   32   38                                                       
CONECT   57   33   42                                                       
CONECT   58   19   34   43                                                  
CONECT   59   20   35   44                                                  
CONECT   60   22                                                            
CONECT   61   24                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   44                                                            
CONECT   74   45                                                            
CONECT   75   45                                                            
CONECT   76   46                                                            
CONECT   77   46                                                            
CONECT   78   47                                                            
CONECT   79   25   47                                                       
MASTER        0    0    0    0    0    0    0    0   79    0  162    0
END

Synonyms

Not Available

Molecular Formula

C₄₈H₇₉N₁₁O₂₀

Average Mass

1130.217

Monoisotopic Mass

1129.550283988

IUPAC Name

2-[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-2,17,27-trioxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl]-2-hydroxyacetic acid

Traditional Name

[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-2,17,27-trioxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl](hydroxy)acetic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC1CC(O)=NC(C(C)O)C(O)=NC(C)C(=O)N2CCC(O)C2C(O)=NC(CCCNC(N)=N)C(O)=NC(C(O)C(O)=O)C(O)=NC(CO)C(=O)N2CCC(O)C2C(O)=NC(C(O)C(O)=O)C(=O)O1

InChI Identifier

InChI=1S/C48H79N11O20/c1-4-5-6-7-8-9-10-11-12-14-25-21-30(64)55-31(24(3)61)39(68)52-23(2)43(72)58-19-16-28(62)34(58)41(70)53-26(15-13-18-51-48(49)50)38(67)56-32(36(65)45(74)75)40(69)54-27(22-60)44(73)59-20-17-29(63)35(59)42(71)57-33(47(78)79-25)37(66)46(76)77/h23-29,31-37,60-63,65-66H,4-22H2,1-3H3,(H,52,68)(H,53,70)(H,54,69)(H,55,64)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,49,50,51)

InChI Key

AMBMNVMTAJAUOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Alpha-amino acid ester
Macrolide
Macrolactam
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Alpha-hydroxy acid
Hydroxy acid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Guanidine
Carboxylic acid ester
Carboxamide group
Lactone
Lactam
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Imine
Carbonyl group
Organic oxide
Alcohol
Primary alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	0.11	ALOGPS
logP	-3.7	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.33	ChemAxon
pKa (Strongest Basic)	11.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	520.34 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	281.11 m³·mol⁻¹	ChemAxon
Polarizability	114.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	925.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	596.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	412.3
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	542.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	479.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (retained)	2025-10-23	187.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1262.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1515.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	287.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	197.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	487.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	206.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	141.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	308.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	420.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	160.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	448.2
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1261.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	989.5

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human feces; Human	Metabolic reconstruction
Bacteria	nah	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584075

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Plusbacin A1 (MMDBc0004256)

MOL for #<Metabolite:0x00007f9a9cfca2e0>

3D MOL for #<Metabolite:0x00007f9a9cfca2e0>

3D SDF for #<Metabolite:0x00007f9a9cfca2e0>

3D-SDF for #<Metabolite:0x00007f9a9cfca2e0>

PDB for #<Metabolite:0x00007f9a9cfca2e0>

3D PDB for #<Metabolite:0x00007f9a9cfca2e0>

SMILES for #<Metabolite:0x00007f9a9cfca2e0>

INCHI for #<Metabolite:0x00007f9a9cfca2e0>

Structure for #<Metabolite:0x00007f9a9cfca2e0>

3D Structure for #<Metabolite:0x00007f9a9cfca2e0>