MiMeDB: Showing metabocard for N-demethyl-isomalyngamide I (MMDBc0023207)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 13:14:03 UTC

Update Date

2022-08-31 06:48:28 UTC

Metabolite ID

MMDBc0023207

Metabolite Identification

Common Name

N-demethyl-isomalyngamide I

Description

N-demethyl-isomalyngamide I belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. N-demethyl-isomalyngamide I is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152115142D          

 39 40  0  0  1  0            999 V2000
    5.9642    8.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3479   10.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9052    8.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744    9.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    8.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647    7.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7154    6.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    8.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1753    7.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5255    6.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0149    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3651    6.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0656    6.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4393    8.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6859    8.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9559    7.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5038    9.4206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2259    7.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8251    7.6027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2834    9.1506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8156    7.8003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8757    6.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8802    8.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0361    8.0704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8757    8.3822    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1458    6.9790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9070    9.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4158    5.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1006    9.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0951    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1920    7.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    5.7317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    7.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2318    9.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1275    9.9607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5550    6.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0629    8.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3557    7.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 18  2  1  6  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  1  0  0  0
 25 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  4  0  0  0
 27 23  2  0  0  0  0
 21 28  1  6  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31  3  1  0  0  0  0
 20 31  1  1  0  0  0
 32 22  1  0  0  0  0
 32 25  1  0  0  0  0
 33  8  1  0  0  0  0
 34 10  1  0  0  0  0
 35 16  1  0  0  0  0
 18 36  1  1  0  0  0
 20 37  1  1  0  0  0
 21 38  1  1  0  0  0
 22 39  1  1  0  0  0
M  END


  Mrv1652305152115142D          

 39 40  0  0  1  0            999 V2000
    5.9642    8.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3479   10.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9052    8.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744    9.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    8.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647    7.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7154    6.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    8.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1753    7.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5255    6.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0149    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3651    6.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0656    6.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4393    8.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6859    8.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9559    7.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5038    9.4206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2259    7.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8251    7.6027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2834    9.1506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8156    7.8003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8757    6.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8802    8.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0361    8.0704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8757    8.3822    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1458    6.9790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9070    9.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4158    5.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1006    9.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0951    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1920    7.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    5.7317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    7.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2318    9.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1275    9.9607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5550    6.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0629    8.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3557    7.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 18  2  1  6  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  1  0  0  0
 25 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  4  0  0  0
 27 23  2  0  0  0  0
 21 28  1  6  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31  3  1  0  0  0  0
 20 31  1  1  0  0  0
 32 22  1  0  0  0  0
 32 25  1  0  0  0  0
 33  8  1  0  0  0  0
 34 10  1  0  0  0  0
 35 16  1  0  0  0  0
 18 36  1  1  0  0  0
 20 37  1  1  0  0  0
 21 38  1  1  0  0  0
 22 39  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0023207

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(Cl)=C(CN=C(O)CC\C([H])=C(/[H])C[C@]([H])(CCCCCCC)OC)[C@]12O[C@@]1([H])C[C@@]([H])(O)[C@@]([H])(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H40ClNO5/c1-4-5-6-7-9-12-20(31-3)13-10-8-11-14-23(29)27-17-19(16-26)25-22(32-25)15-21(28)18(2)24(25)30/h8,10,16,18,20-22,28H,4-7,9,11-15,17H2,1-3H3,(H,27,29)/b10-8+,19-16+/t18-,20+,21-,22+,25+/m1/s1

> <INCHI_KEY>
YWLFVPLREWALDU-YTCQMKKZSA-N

> <FORMULA>
C25H40ClNO5

> <MOLECULAR_WEIGHT>
470.05

> <EXACT_MASS>
469.2595011

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.67595724722902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,7S)-N-[(2E)-3-chloro-2-[(1S,3R,4R,6S)-4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-en-1-yl]-7-methoxytetradec-4-enimidic acid

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.0471513266666665

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.478059338397806

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.731105462080733

> <JCHEM_PKA_STRONGEST_BASIC>
3.58190626532563

> <JCHEM_POLAR_SURFACE_AREA>
91.65000000000002

> <JCHEM_REFRACTIVITY>
128.02129999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,7S)-N-[(2E)-3-chloro-2-[(1S,3R,4R,6S)-4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-en-1-yl]-7-methoxytetradec-4-enimidic 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      11.133  16.520   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.383  19.097   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.223  15.938   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.646  16.811   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.654  15.647   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.166  15.938   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.174  14.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.735  12.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.686  15.065   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.727  13.319   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.248  12.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.695  13.901   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.215  13.027   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.256  11.281   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.420  15.569   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.280  15.938   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.784  13.319   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.674  17.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.288  14.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.207  14.192   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.129  17.081   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.256  14.561   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.768  11.572   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.510  16.577   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.801  15.065   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      27.768  15.647   0.000  0.00  0.00          Cl+0
HETATM   27  N   UNK     0      28.272  13.027   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      35.293  18.089   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      28.776  10.408   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      30.054  17.081   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      20.711  15.647   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      32.092  13.552   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      23.231  10.699   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      23.231  14.774   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      28.433  17.224   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      33.838  18.593   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      19.703  12.736   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      35.584  16.577   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      34.264  13.397   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   18                                                            
CONECT    3   31                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8   10   11   33                                                  
CONECT    9    7   12                                                       
CONECT   10    8   13   34                                                  
CONECT   11    8   14                                                       
CONECT   12    9   20                                                       
CONECT   13   10   20                                                       
CONECT   14   11   23                                                       
CONECT   15   21   22                                                       
CONECT   16   19   26   35                                                  
CONECT   17   19   27                                                       
CONECT   18    2   21   24   36                                             
CONECT   19   16   17   25                                                  
CONECT   20   12   13   31   37                                             
CONECT   21   15   18   28   38                                             
CONECT   22   15   25   32   39                                             
CONECT   23   14   27   29                                                  
CONECT   24   18   25   30                                                  
CONECT   25   19   22   24   32                                             
CONECT   26   16                                                            
CONECT   27   17   23                                                       
CONECT   28   21                                                            
CONECT   29   23                                                            
CONECT   30   24                                                            
CONECT   31    3   20                                                       
CONECT   32   22   25                                                       
CONECT   33    8                                                            
CONECT   34   10                                                            
CONECT   35   16                                                            
CONECT   36   18                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

Synonyms

Not Available

Molecular Formula

C₂₅H₄₀ClNO₅

Average Mass

470.05

Monoisotopic Mass

469.2595011

IUPAC Name

(4E,7S)-N-[(2E)-3-chloro-2-[(1S,3R,4R,6S)-4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-en-1-yl]-7-methoxytetradec-4-enimidic acid

Traditional Name

(4E,7S)-N-[(2E)-3-chloro-2-[(1S,3R,4R,6S)-4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-en-1-yl]-7-methoxytetradec-4-enimidic acid

CAS Registry Number

Not Available

SMILES

[H]C(Cl)=C(CN=C(O)CC\C([H])=C(/[H])C[C@]([H])(CCCCCCC)OC)[C@]12O[C@@]1([H])C[C@@]([H])(O)[C@@]([H])(C)C2=O

InChI Identifier

InChI=1S/C25H40ClNO5/c1-4-5-6-7-9-12-20(31-3)13-10-8-11-14-23(29)27-17-19(16-26)25-22(32-25)15-21(28)18(2)24(25)30/h8,10,16,18,20-22,28H,4-7,9,11-15,17H2,1-3H3,(H,27,29)/b10-8+,19-16+/t18-,20+,21-,22+,25+/m1/s1

InChI Key

YWLFVPLREWALDU-YTCQMKKZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Oxepane
Fatty acyl
N-acyl-amine
Fatty amide
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Carboxamide group
Oxacycle
Chloroalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl chloride
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alcohol
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	0.00087 g/L	ALOGPS
logP	5.12	ALOGPS
logP	5.05	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	5.73	ChemAxon
pKa (Strongest Basic)	3.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.65 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	128.02 m³·mol⁻¹	ChemAxon
Polarizability	52.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

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	Cyanobacteria	1	Human feces	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

63002544

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590548

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 N-demethyl-isomalyngamide I (MMDBc0023207)

MOL for #<Metabolite:0x00007fecd0026ce0>

3D MOL for #<Metabolite:0x00007fecd0026ce0>

3D SDF for #<Metabolite:0x00007fecd0026ce0>

3D-SDF for #<Metabolite:0x00007fecd0026ce0>

PDB for #<Metabolite:0x00007fecd0026ce0>

3D PDB for #<Metabolite:0x00007fecd0026ce0>

SMILES for #<Metabolite:0x00007fecd0026ce0>

INCHI for #<Metabolite:0x00007fecd0026ce0>

Structure for #<Metabolite:0x00007fecd0026ce0>

3D Structure for #<Metabolite:0x00007fecd0026ce0>