MiMeDB: Showing metabocard for N-2-butyric-azochaetoviridin E (MMDBc0018606)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:46:59 UTC

Update Date

2022-08-31 06:44:12 UTC

Metabolite ID

MMDBc0018606

Metabolite Identification

Common Name

N-2-butyric-azochaetoviridin E

Description

N-2-butyric-azochaetoviridin E belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. Based on a literature review a significant number of articles have been published on N-2-butyric-azochaetoviridin E.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110462D          

 39 41  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -7.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -7.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -7.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6003   -7.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -6.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -6.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948   -7.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -5.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -8.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -7.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -6.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 15  3  1  6  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  4  1  0  0  0  0
 16  7  2  0  0  0  0
 17 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 18  2  0  0  0  0
 24 16  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 27  5  1  6  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 23  1  0  0  0  0
 29 12  1  0  0  0  0
 29 14  1  0  0  0  0
 29 17  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32 24  2  0  0  0  0
 33 25  2  0  0  0  0
 34 26  2  0  0  0  0
 35 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36  7  1  0  0  0  0
 37 10  1  0  0  0  0
 38 11  1  0  0  0  0
 15 39  1  1  0  0  0
M  END


  Mrv1652305152110462D          

 39 41  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -7.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -7.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -7.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6003   -7.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -6.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -6.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948   -7.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -5.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -8.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -7.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -6.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 15  3  1  6  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  4  1  0  0  0  0
 16  7  2  0  0  0  0
 17 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 18  2  0  0  0  0
 24 16  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 27  5  1  6  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 23  1  0  0  0  0
 29 12  1  0  0  0  0
 29 14  1  0  0  0  0
 29 17  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32 24  2  0  0  0  0
 33 25  2  0  0  0  0
 34 26  2  0  0  0  0
 35 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36  7  1  0  0  0  0
 37 10  1  0  0  0  0
 38 11  1  0  0  0  0
 15 39  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018606

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(\C)C(=O)C1=C2C3=CN(CCCC(O)=O)C(=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O)C(\[H])=C(/[H])[C@@]([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C27H30ClNO6/c1-6-15(3)10-11-17-13-18-19(14-29(17)12-8-9-20(30)31)22-21(24(32)16(4)7-2)26(34)35-27(22,5)25(33)23(18)28/h7,10-11,13-15H,6,8-9,12H2,1-5H3,(H,30,31)/b11-10+,16-7+/t15-,27-/m0/s1

> <INCHI_KEY>
SRHMVVABWPFZIM-SPWBCSBSSA-N

> <FORMULA>
C27H30ClNO6

> <MOLECULAR_WEIGHT>
499.99

> <EXACT_MASS>
499.1761654

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.14680990593777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(6aS)-5-chloro-6a-methyl-9-[(2E)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6,8-dioxo-2H,6H,6aH,8H-furo[2,3-h]isoquinolin-2-yl]butanoic acid

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.640928507441585

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.708174242028427

> <JCHEM_PKA_STRONGEST_BASIC>
4.691382629806653

> <JCHEM_POLAR_SURFACE_AREA>
100.98

> <JCHEM_REFRACTIVITY>
138.5071

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6aS)-5-chloro-6a-methyl-9-[(2E)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]butanoic 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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.450 -14.229   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.463 -14.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.248 -13.225   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.481 -13.085   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.987 -13.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.524 -12.580   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.018 -12.260   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.150 -13.987   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      10.669  -9.240   0.000  0.00  0.00          Cl+0
HETATM   29  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.542 -10.796   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.380 -15.321   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.682 -13.826   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       1.005 -11.620   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.001  -5.390   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.002  -4.620   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   27                                                            
CONECT    6    1   15                                                       
CONECT    7    2   16   36                                                  
CONECT    8    9   12                                                       
CONECT    9    8   20                                                       
CONECT   10   11   15   37                                                  
CONECT   11   10   17   38                                                  
CONECT   12    8   29                                                       
CONECT   13   17   18                                                       
CONECT   14   19   29                                                       
CONECT   15    3    6   10   39                                             
CONECT   16    4    7   24                                                  
CONECT   17   11   13   29                                                  
CONECT   18   13   19   23                                                  
CONECT   19   14   18   22                                                  
CONECT   20    9   30   31                                                  
CONECT   21   22   24   26                                                  
CONECT   22   19   21   27                                                  
CONECT   23   18   25   28                                                  
CONECT   24   16   21   32                                                  
CONECT   25   23   27   33                                                  
CONECT   26   21   34   35                                                  
CONECT   27    5   22   25   35                                             
CONECT   28   23                                                            
CONECT   29   12   14   17                                                  
CONECT   30   20                                                            
CONECT   31   20                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34   26                                                            
CONECT   35   26   27                                                       
CONECT   36    7                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   15                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₃₀ClNO₆

Average Mass

499.99

Monoisotopic Mass

499.1761654

IUPAC Name

4-[(6aS)-5-chloro-6a-methyl-9-[(2E)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6,8-dioxo-2H,6H,6aH,8H-furo[2,3-h]isoquinolin-2-yl]butanoic acid

Traditional Name

4-[(6aS)-5-chloro-6a-methyl-9-[(2E)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]butanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(\C)C(=O)C1=C2C3=CN(CCCC(O)=O)C(=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O)C(\[H])=C(/[H])[C@@]([H])(C)CC

InChI Identifier

InChI=1S/C27H30ClNO6/c1-6-15(3)10-11-17-13-18-19(14-29(17)12-8-9-20(30)31)22-21(24(32)16(4)7-2)26(34)35-27(22,5)25(33)23(18)28/h7,10-11,13-15H,6,8-9,12H2,1-5H3,(H,30,31)/b11-10+,16-7+/t15-,27-/m0/s1

InChI Key

SRHMVVABWPFZIM-SPWBCSBSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinolones and derivatives

Direct Parent

Isoquinolones and derivatives

Alternative Parents

Substituents

Isoquinolone
Tetrahydroisoquinoline
Heterocyclic fatty acid
Halogenated fatty acid
Alpha-acyloxy ketone
Dihydropyridine
Branched fatty acid
Cyclohexenone
Amino fatty acid
2-furanone
Dicarboxylic acid or derivatives
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Alpha-chloroketone
Enone
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Alpha,beta-unsaturated ketone
Dihydrofuran
Alpha-haloketone
Tertiary aliphatic amine
Amino acid or derivatives
Tertiary amine
Amino acid
Carboxylic acid ester
Ketone
Lactone
Allylamine
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Azacycle
Chloroalkene
Haloalkene
Enamine
Vinyl halide
Vinyl chloride
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
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	0.0022 g/L	ALOGPS
logP	4.44	ALOGPS
logP	3.64	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	4.69	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	138.51 m³·mol⁻¹	ChemAxon
Polarizability	53.15 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	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
Eukaryota/Fungi	Ascomycota	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

28637867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71550917

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-2-butyric-azochaetoviridin E (MMDBc0018606)

MOL for #<Metabolite:0x00007fecf415c230>

3D MOL for #<Metabolite:0x00007fecf415c230>

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3D Structure for #<Metabolite:0x00007fecf415c230>