MiMeDB: Showing metabocard for Iminimycin B (MMDBc0008316)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:12:29 UTC

Update Date

2022-08-31 06:28:24 UTC

Metabolite ID

MMDBc0008316

Metabolite Identification

Common Name

Iminimycin B

Description

(1aR,2S,7bS)-7-{[(2R)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulfanyl}-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trien-1-yl]-1H,1aH,2H,7bH-3λ⁵-cyclopropa[a]indolizin-3-ylium belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on (1aR,2S,7bS)-7-{[(2R)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulfanyl}-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trien-1-yl]-1H,1aH,2H,7bH-3λ⁵-cyclopropa[a]indolizin-3-ylium.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103122D          

 37 39  0  0  1  0            999 V2000
    7.7020   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119   -6.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500   -7.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -4.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558   -4.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529   -5.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4049   -6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -2.9557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1027   -2.2020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2587   -2.8695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430   -7.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148   -4.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488   -4.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -5.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -3.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -3.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556   -2.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  4  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  1  0  0  0
 19 16  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 18  1  0  0  0  0
 23 15  2  0  0  0  0
 18 23  1  1  0  0  0
 24 11  2  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 15  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 13  1  0  0  0  0
 28 20  1  0  0  0  0
 29  4  1  0  0  0  0
 30  5  1  0  0  0  0
 31  6  1  0  0  0  0
 32  8  1  0  0  0  0
 33  9  1  0  0  0  0
 16 34  1  1  0  0  0
 17 35  1  1  0  0  0
 18 36  1  1  0  0  0
 19 37  1  6  0  0  0
M  CHG  1  24   1
M  END


  Mrv1652305152103122D          

 37 39  0  0  1  0            999 V2000
    7.7020   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119   -6.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500   -7.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -4.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558   -4.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529   -5.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4049   -6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -2.9557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1027   -2.2020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2587   -2.8695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430   -7.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148   -4.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488   -4.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -5.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -3.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -3.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556   -2.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  4  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  1  0  0  0
 19 16  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 18  1  0  0  0  0
 23 15  2  0  0  0  0
 18 23  1  1  0  0  0
 24 11  2  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 15  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 13  1  0  0  0  0
 28 20  1  0  0  0  0
 29  4  1  0  0  0  0
 30  5  1  0  0  0  0
 31  6  1  0  0  0  0
 32  8  1  0  0  0  0
 33  9  1  0  0  0  0
 16 34  1  1  0  0  0
 17 35  1  1  0  0  0
 18 36  1  1  0  0  0
 19 37  1  6  0  0  0
M  CHG  1  24   1
M  END
> <DATABASE_ID>
MMDBc0008316

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\[H])[C@]1([H])[N+]2=CC=CC(SC[C@]([H])(N=C(C)O)C(O)=O)=C2[C@@]2([H])C[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O3S/c1-4-14(2)8-5-6-9-19-16-12-17(16)21-20(10-7-11-24(19)21)28-13-18(22(26)27)23-15(3)25/h4-11,16-19H,12-13H2,1-3H3,(H-,23,25,26,27)/p+1/b8-5+,9-6+,14-4+/t16-,17+,18+,19+/m1/s1

> <INCHI_KEY>
WAROMXVVDNYFEL-IKWXCPILSA-O

> <FORMULA>
C22H27N2O3S

> <MOLECULAR_WEIGHT>
399.53

> <EXACT_MASS>
399.173690332

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.38521177229411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1aR,2S,7bS)-7-{[(2R)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulfanyl}-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trien-1-yl]-1H,1aH,2H,7bH-3lambda5-cyclopropa[a]indolizin-3-ylium

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.920223765138411

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.346040432030956

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1609486657996437

> <JCHEM_PKA_STRONGEST_BASIC>
0.4359982106200981

> <JCHEM_POLAR_SURFACE_AREA>
73.77

> <JCHEM_REFRACTIVITY>
116.5686

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1aR,2S,7bS)-7-{[(2R)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulfanyl}-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trien-1-yl]-1H,1aH,2H,7bH-3lambda5-cyclopropa[a]indolizin-3-ylium

> <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      14.377 -14.328   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.329 -11.399   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.347 -13.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.268  -9.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.238  -7.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.792 -10.574   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.713  -6.501   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.620  -5.356   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.823 -11.719   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.151  -5.517   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.525  -4.110   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.683  -5.356   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.335  -1.540   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      12.003  -3.850   0.000  0.00  0.00           N+1
HETATM   25  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       9.336  -0.770   0.000  0.00  0.00           S+0
HETATM   29  H   UNK     0      11.840 -13.504   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      14.774  -8.790   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      10.731  -8.286   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      11.286 -10.895   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      14.220  -6.181   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      10.151  -7.057   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.381  -3.080   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.002   0.000   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      13.170  -4.958   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    1   14   29                                                  
CONECT    5    6    8   30                                                  
CONECT    6    5    9   31                                                  
CONECT    7   10   11                                                       
CONECT    8    5   14   32                                                  
CONECT    9    6   19   33                                                  
CONECT   10    7   20                                                       
CONECT   11    7   24                                                       
CONECT   12   16   17                                                       
CONECT   13   18   28                                                       
CONECT   14    2    4    8                                                  
CONECT   15    3   23   25                                                  
CONECT   16   12   17   19   34                                             
CONECT   17   12   16   21   35                                             
CONECT   18   13   22   23   36                                             
CONECT   19    9   16   24   37                                             
CONECT   20   10   21   28                                                  
CONECT   21   17   20   24                                                  
CONECT   22   18   26   27                                                  
CONECT   23   15   18                                                       
CONECT   24   11   19   21                                                  
CONECT   25   15                                                            
CONECT   26   22                                                            
CONECT   27   22                                                            
CONECT   28   13   20                                                       
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

Synonyms

Value	Source
(1AR,2S,7BS)-7-{[(2R)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulphanyl}-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trien-1-yl]-1H,1ah,2H,7BH-3-cyclopropa[a]indolizin-3-ylium	Generator

Molecular Formula

C₂₂H₂₇N₂O₃S

Average Mass

399.53

Monoisotopic Mass

399.173690332

IUPAC Name

(1aR,2S,7bS)-7-{[(2R)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulfanyl}-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trien-1-yl]-1H,1aH,2H,7bH-3lambda5-cyclopropa[a]indolizin-3-ylium

Traditional Name

(1aR,2S,7bS)-7-{[(2R)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulfanyl}-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trien-1-yl]-1H,1aH,2H,7bH-3lambda5-cyclopropa[a]indolizin-3-ylium

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\[H])[C@]1([H])[N+]2=CC=CC(SC[C@]([H])(N=C(C)O)C(O)=O)=C2[C@@]2([H])C[C@@]12[H]

InChI Identifier

InChI=1S/C22H26N2O3S/c1-4-14(2)8-5-6-9-19-16-12-17(16)21-20(10-7-11-24(19)21)28-13-18(22(26)27)23-15(3)25/h4-11,16-19H,12-13H2,1-3H3,(H-,23,25,26,27)/p+1/b8-5+,9-6+,14-4+/t16-,17+,18+,19+/m1/s1

InChI Key

WAROMXVVDNYFEL-IKWXCPILSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Aryl thioether
Alkylarylthioether
Pyridinium
Pyridine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0004 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-0.92	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	0.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	73.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.57 m³·mol⁻¹	ChemAxon
Polarizability	44.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

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

Metabolic Reactions

Not Available

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	Actinobacteria	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	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

78443817

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585262

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 Iminimycin B (MMDBc0008316)

MOL for #<Metabolite:0x00007fed1596fbe0>

3D MOL for #<Metabolite:0x00007fed1596fbe0>

3D SDF for #<Metabolite:0x00007fed1596fbe0>

3D-SDF for #<Metabolite:0x00007fed1596fbe0>

PDB for #<Metabolite:0x00007fed1596fbe0>

3D PDB for #<Metabolite:0x00007fed1596fbe0>

SMILES for #<Metabolite:0x00007fed1596fbe0>

INCHI for #<Metabolite:0x00007fed1596fbe0>

Structure for #<Metabolite:0x00007fed1596fbe0>

3D Structure for #<Metabolite:0x00007fed1596fbe0>