MiMeDB: Showing metabocard for Baumannoferrin B (MMDBc0002762)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:01:14 UTC

Update Date

2025-10-07 16:04:38 UTC

Metabolite ID

MMDBc0002762

Metabolite Identification

Common Name

Baumannoferrin B

Description

Baumannoferrin B is a siderophore, a chemical class of iron-chelating compounds produced by certain microorganisms to scavenge iron from the environment. It is a metabolite characterized by its ability to bind iron, which is crucial for microbial growth and survival in iron-limited conditions. Structural analyses have shown that baumannoferrin B differs from its analogue, baumannoferrin A, by the presence of a double bond, highlighting the subtle yet significant modifications that can influence the biological activity of these compounds (PMID:26235845 ). The unique structural features of baumannoferrin B may affect its interaction with iron and its efficacy in iron acquisition, which is vital for the pathogenicity of certain bacteria. Understanding the chemistry of baumannoferrin B can provide insights into its role in microbial ecology and potential applications in biotechnology and medicine, particularly in developing strategies to combat iron-related infections.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142123012D          

 43 43  0  0  0  0            999 V2000
   -3.1979   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282   15.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5407   16.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0915   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5205   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6626   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3212   15.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337   17.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5205   17.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6561   17.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9886   16.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3771   16.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   16.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   16.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2350   16.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6626   17.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   15.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7081   15.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   15.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2350   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5698   18.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4097   16.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5761   17.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   17.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 27 13  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  1  4  0  0  0
 28 20  2  0  0  0  0
 29 14  1  4  0  0  0
 29 23  2  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31 19  1  0  0  0  0
 31 22  1  0  0  0  0
 31 27  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  2  0  0  0  0
 34 22  2  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39 25  1  0  0  0  0
 40 26  2  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 30  1  0  0  0  0
M  END


  Mrv1652305142123012D          

 43 43  0  0  0  0            999 V2000
   -3.1979   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282   15.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5407   16.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0915   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5205   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6626   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3212   15.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337   17.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5205   17.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6561   17.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9886   16.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3771   16.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   16.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   16.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2350   16.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6626   17.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   15.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7081   15.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   15.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2350   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5698   18.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4097   16.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5761   17.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   17.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 27 13  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  1  4  0  0  0
 28 20  2  0  0  0  0
 29 14  1  4  0  0  0
 29 23  2  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31 19  1  0  0  0  0
 31 22  1  0  0  0  0
 31 27  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  2  0  0  0  0
 34 22  2  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39 25  1  0  0  0  0
 40 26  2  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 30  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002762

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(N1C(=O)CCC1(O)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N4O12/c1-2-3-4-5-6-7-8-10-21(33)30(43)16-9-14-29-23(35)18(24(36)37)17-20(32)28-15-12-19(25(38)39)31-22(34)11-13-27(31,42)26(40)41/h18-19,42-43H,2-17H2,1H3,(H,28,32)(H,29,35)(H,36,37)(H,38,39)(H,40,41)

> <INCHI_KEY>
UKCQMIFZQBMVKR-UHFFFAOYSA-N

> <FORMULA>
C27H44N4O12

> <MOLECULAR_WEIGHT>
616.665

> <EXACT_MASS>
616.295572873

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.72458133357015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-3.327470638162805

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.606004977256267

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.184171921049635

> <JCHEM_PKA_STRONGEST_BASIC>
12.167221322016694

> <JCHEM_POLAR_SURFACE_AREA>
258.15999999999997

> <JCHEM_REFRACTIVITY>
148.5310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      -5.969  31.486   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.636  30.716   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.302  31.486   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.968  30.716   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.635  31.486   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.699  30.716   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.033  31.486   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.366  30.716   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.035  31.486   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.700  31.486   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.373  28.864   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.038  30.716   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.143  30.198   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.368  30.716   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.704  31.486   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.701  30.716   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.703  30.716   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.369  31.486   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.372  31.486   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.037  31.486   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.034  30.716   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.866  29.184   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.036  30.716   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.369  33.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.372  33.026   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.358  32.247   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.112  31.342   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      19.371  30.716   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      12.702  31.486   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       7.367  31.486   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      24.705  30.716   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      18.037  33.026   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.034  29.176   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      23.722  28.154   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.036  29.176   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.036  33.796   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.703  33.796   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      22.038  33.796   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      24.705  33.796   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      27.197  33.779   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      28.765  31.621   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      25.342  32.676   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.367  33.026   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9   14   16                                                       
CONECT   10    8   21                                                       
CONECT   11   13   22                                                       
CONECT   12   15   19                                                       
CONECT   13   11   27                                                       
CONECT   14    9   29                                                       
CONECT   15   12   28                                                       
CONECT   16    9   30                                                       
CONECT   17   18   20                                                       
CONECT   18   17   23   24                                                  
CONECT   19   12   25   31                                                  
CONECT   20   17   28   32                                                  
CONECT   21   10   30   33                                                  
CONECT   22   11   31   34                                                  
CONECT   23   18   29   35                                                  
CONECT   24   18   36   37                                                  
CONECT   25   19   38   39                                                  
CONECT   26   27   40   41                                                  
CONECT   27   13   26   31   42                                             
CONECT   28   15   20                                                       
CONECT   29   14   23                                                       
CONECT   30   16   21   43                                                  
CONECT   31   19   22   27                                                  
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   30                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

Synonyms

Value	Source
1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylate	Generator

Molecular Formula

C₂₇H₄₄N₄O₁₂

Average Mass

616.665

Monoisotopic Mass

616.295572873

IUPAC Name

1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid

Traditional Name

1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(N1C(=O)CCC1(O)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C27H44N4O12/c1-2-3-4-5-6-7-8-10-21(33)30(43)16-9-14-29-23(35)18(24(36)37)17-20(32)28-15-12-19(25(38)39)31-22(34)11-13-27(31,42)26(40)41/h18-19,42-43H,2-17H2,1H3,(H,28,32)(H,29,35)(H,36,37)(H,38,39)(H,40,41)

InChI Key

UKCQMIFZQBMVKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
Oxoproline
N-alkylpyrrolidine
2-pyrrolidone
Pyrrolidone
Hydroxy acid
Alpha-hydroxy acid
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Hydroxamic acid
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	0.41	ALOGPS
logP	-3.3	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-4.2	ChemAxon
pKa (Strongest Basic)	12.17	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	258.16 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	148.53 m³·mol⁻¹	ChemAxon
Polarizability	63.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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 (void)	2025-10-23	441.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	222.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	493.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	512.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	410.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	150.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1641.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	480.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	324.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	242.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	86.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	151.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	171.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	136.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	242.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	169.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	375.2
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1455.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	948.0

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Baumannoferrin B_TMS_1	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)C(=O)O	standard non polar	2025-10-23	756.993
Gas Chromatography	Baumannoferrin B_TMS_2	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	985.926
Gas Chromatography	Baumannoferrin B_TMS_3	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)C(=O)O	standard non polar	2025-10-23	1106.79
Gas Chromatography	Baumannoferrin B_TMS_4	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1568.12
Gas Chromatography	Baumannoferrin B_TMS_5	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O)C(=O)O	standard non polar	2025-10-23	3141.4
Gas Chromatography	Baumannoferrin B_TMS_6	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1676.09
Gas Chromatography	Baumannoferrin B_TMS_7	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1980.91
Gas Chromatography	Baumannoferrin B_TMS_8	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O)C(=O)O	standard non polar	2025-10-23	2207.45
Gas Chromatography	Baumannoferrin B_TMS_9	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)C(=O)O	standard non polar	2025-10-23	1195.71
Gas Chromatography	Baumannoferrin B_TMS_10	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1409.12
Gas Chromatography	Baumannoferrin B_TMS_11	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2881.93
Gas Chromatography	Baumannoferrin B_TMS_12	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2575.67
Gas Chromatography	Baumannoferrin B_TMS_13	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1652.93
Gas Chromatography	Baumannoferrin B_TMS_14	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1838.35
Gas Chromatography	Baumannoferrin B_TMS_15	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2055.88
Gas Chromatography	Baumannoferrin B_TMS_16	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)C(=O)O	standard non polar	2025-10-23	2278.1
Gas Chromatography	Baumannoferrin B_TMS_17	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	828.522
Gas Chromatography	Baumannoferrin B_TMS_18	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	717.783
Gas Chromatography	Baumannoferrin B_TMS_19	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2834.87
Gas Chromatography	Baumannoferrin B_TMS_20	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2696.06
Gas Chromatography	Baumannoferrin B_TMS_21	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1853.72
Gas Chromatography	Baumannoferrin B_TMS_22	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2857.92
Gas Chromatography	Baumannoferrin B_TMS_23	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2174.76
Gas Chromatography	Baumannoferrin B_TMS_24	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2045.9
Gas Chromatography	Baumannoferrin B_TMS_25	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1705.71
Gas Chromatography	Baumannoferrin B_TMS_26	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)C(=O)O	standard non polar	2025-10-23	1520.83
Gas Chromatography	Baumannoferrin B_TMS_27	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2555.23
Gas Chromatography	Baumannoferrin B_TMS_28	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1244.22
Gas Chromatography	Baumannoferrin B_TMS_29	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1914.61
Gas Chromatography	Baumannoferrin B_TMS_30	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1059.57
Gas Chromatography	Baumannoferrin B_TMS_31	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	-417.718
Gas Chromatography	Baumannoferrin B_TMS_32	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2286.35
Gas Chromatography	Baumannoferrin B_TMS_33	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1899.67
Gas Chromatography	Baumannoferrin B_TMS_34	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1027.45
Gas Chromatography	Baumannoferrin B_TMS_35	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	3992.35
Gas Chromatography	Baumannoferrin B_TMS_36	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2692.64
Gas Chromatography	Baumannoferrin B_TMS_37	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1938.19
Gas Chromatography	Baumannoferrin B_TMS_38	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2581.37
Gas Chromatography	Baumannoferrin B_TMS_39	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1556.03
Gas Chromatography	Baumannoferrin B_TMS_40	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2513.64
Gas Chromatography	Baumannoferrin B_TMS_41	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2099.52
Gas Chromatography	Baumannoferrin B_TMS_1	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)C(=O)O	standard polar	2025-10-23	3017.97
Gas Chromatography	Baumannoferrin B_TMS_2	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2452.5
Gas Chromatography	Baumannoferrin B_TMS_3	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)C(=O)O	standard polar	2025-10-23	3126.04
Gas Chromatography	Baumannoferrin B_TMS_4	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2779.79
Gas Chromatography	Baumannoferrin B_TMS_5	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O)C(=O)O	standard polar	2025-10-23	2754.05
Gas Chromatography	Baumannoferrin B_TMS_6	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1231.32
Gas Chromatography	Baumannoferrin B_TMS_7	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1750.77
Gas Chromatography	Baumannoferrin B_TMS_8	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O)C(=O)O	standard polar	2025-10-23	2454.81
Gas Chromatography	Baumannoferrin B_TMS_9	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)C(=O)O	standard polar	2025-10-23	3516.01
Gas Chromatography	Baumannoferrin B_TMS_10	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	3138.7
Gas Chromatography	Baumannoferrin B_TMS_11	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2125.47
Gas Chromatography	Baumannoferrin B_TMS_12	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2505.65
Gas Chromatography	Baumannoferrin B_TMS_13	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	829.468
Gas Chromatography	Baumannoferrin B_TMS_14	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	3160.79
Gas Chromatography	Baumannoferrin B_TMS_15	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	3033.0
Gas Chromatography	Baumannoferrin B_TMS_16	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)C(=O)O	standard polar	2025-10-23	2155.15
Gas Chromatography	Baumannoferrin B_TMS_17	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1085.63
Gas Chromatography	Baumannoferrin B_TMS_18	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2509.93
Gas Chromatography	Baumannoferrin B_TMS_19	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1913.65
Gas Chromatography	Baumannoferrin B_TMS_20	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2410.02
Gas Chromatography	Baumannoferrin B_TMS_21	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1817.31
Gas Chromatography	Baumannoferrin B_TMS_22	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2544.35
Gas Chromatography	Baumannoferrin B_TMS_23	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2251.24
Gas Chromatography	Baumannoferrin B_TMS_24	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	3274.11
Gas Chromatography	Baumannoferrin B_TMS_25	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	942.903
Gas Chromatography	Baumannoferrin B_TMS_26	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)C(=O)O	standard polar	2025-10-23	1820.83
Gas Chromatography	Baumannoferrin B_TMS_27	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2179.04
Gas Chromatography	Baumannoferrin B_TMS_28	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2486.49
Gas Chromatography	Baumannoferrin B_TMS_29	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1792.05
Gas Chromatography	Baumannoferrin B_TMS_30	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2233.85
Gas Chromatography	Baumannoferrin B_TMS_31	CCCCCCCCCC(=O)N(O)CCCN=C(O[Si](C)(C)C)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	3633.18
Gas Chromatography	Baumannoferrin B_TMS_32	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1870.28
Gas Chromatography	Baumannoferrin B_TMS_33	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2230.66
Gas Chromatography	Baumannoferrin B_TMS_34	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2090.53
Gas Chromatography	Baumannoferrin B_TMS_35	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	3888.96
Gas Chromatography	Baumannoferrin B_TMS_36	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2575.8
Gas Chromatography	Baumannoferrin B_TMS_37	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(=NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	615.878
Gas Chromatography	Baumannoferrin B_TMS_38	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2940.86
Gas Chromatography	Baumannoferrin B_TMS_39	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1629.04
Gas Chromatography	Baumannoferrin B_TMS_40	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O)N1C(=O)CCC1(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	955.77
Gas Chromatography	Baumannoferrin B_TMS_41	CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(C(=O)O[Si](C)(C)C)N1C(=O)CCC1(O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	3059.98

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/Eubacteria	Proteobacteria	1	Human ; Human subgingival plaque	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

78444538

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583647

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 Baumannoferrin B (MMDBc0002762)

MOL for #<Metabolite:0x00007f2e2e8f5c10>

3D MOL for #<Metabolite:0x00007f2e2e8f5c10>

3D SDF for #<Metabolite:0x00007f2e2e8f5c10>

3D-SDF for #<Metabolite:0x00007f2e2e8f5c10>

PDB for #<Metabolite:0x00007f2e2e8f5c10>

3D PDB for #<Metabolite:0x00007f2e2e8f5c10>

SMILES for #<Metabolite:0x00007f2e2e8f5c10>

INCHI for #<Metabolite:0x00007f2e2e8f5c10>

Structure for #<Metabolite:0x00007f2e2e8f5c10>

3D Structure for #<Metabolite:0x00007f2e2e8f5c10>