MiMeDB: Showing metabocard for Communesin E (MMDBc0000917)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 18:38:42 UTC

Update Date

2022-08-31 06:17:17 UTC

Metabolite ID

MMDBc0000917

Metabolite Identification

Common Name

Communesin E

Description

COMMUNESIN E belongs to the class of organic compounds known as alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole). Based on a literature review very few articles have been published on COMMUNESIN E.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142120382D          

 36 42  0  0  1  0            999 V2000
    3.6189    5.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452    4.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0109    2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2236    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836    1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947    3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    4.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7461    4.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    2.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    3.4670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4617    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    1.6390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0613    3.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1482    2.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2785    2.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9927    1.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    1.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    4.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    3.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498    5.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954    2.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657    2.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061    4.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 16  2  0  0  0  0
 18  3  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21 10  2  0  0  0  0
 21 20  1  0  0  0  0
 22 11  2  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  2  0  0  0  0
 24 22  1  0  0  0  0
 27 12  1  6  0  0  0
 27 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28 13  1  0  0  0  0
 28 24  1  1  0  0  0
 28 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 21  1  0  0  0  0
 29 25  1  0  0  0  0
 30  4  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31 14  1  0  0  0  0
 31 18  1  0  0  0  0
 31 26  1  0  0  0  0
 32 15  1  0  0  0  0
 32 23  1  0  0  0  0
 32 26  1  0  0  0  0
 33 18  2  0  0  0  0
 23 34  1  1  0  0  0
 25 35  1  6  0  0  0
 26 36  1  1  0  0  0
M  END


  Mrv1652305142120382D          

 36 42  0  0  1  0            999 V2000
    3.6189    5.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452    4.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0109    2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2236    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836    1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947    3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    4.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7461    4.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    2.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    3.4670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4617    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    1.6390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0613    3.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1482    2.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2785    2.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9927    1.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    1.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    4.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    3.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498    5.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954    2.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657    2.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061    4.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 16  2  0  0  0  0
 18  3  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21 10  2  0  0  0  0
 21 20  1  0  0  0  0
 22 11  2  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  2  0  0  0  0
 24 22  1  0  0  0  0
 27 12  1  6  0  0  0
 27 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28 13  1  0  0  0  0
 28 24  1  1  0  0  0
 28 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 21  1  0  0  0  0
 29 25  1  0  0  0  0
 30  4  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31 14  1  0  0  0  0
 31 18  1  0  0  0  0
 31 26  1  0  0  0  0
 32 15  1  0  0  0  0
 32 23  1  0  0  0  0
 32 26  1  0  0  0  0
 33 18  2  0  0  0  0
 23 34  1  1  0  0  0
 25 35  1  6  0  0  0
 26 36  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000917

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12NC3=CC=CC=C3[C@]34CCN(C(C)=O)[C@@]3([H])N3CC[C@@]14C1=C(C=CC=C1N2C)[C@]3([H])C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N4O/c1-17(2)16-23-19-8-7-11-22-24(19)28-13-15-32(23)26-27(28,12-14-31(26)18(3)33)20-9-5-6-10-21(20)29-25(28)30(22)4/h5-11,16,23,25-26,29H,12-15H2,1-4H3/t23-,25-,26-,27+,28+/m0/s1

> <INCHI_KEY>
AJKLOOXVDIANRY-GRPMBEMWSA-N

> <FORMULA>
C28H32N4O

> <MOLECULAR_WEIGHT>
440.591

> <EXACT_MASS>
440.257611666

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.566441071898915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,6S,14S,22S,25S)-15-methyl-25-(2-methylprop-1-en-1-yl)-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16(21),17,19-hexaen-3-yl]ethan-1-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.8812889686666683

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.410735892664466

> <JCHEM_PKA_STRONGEST_BASIC>
6.416003516859909

> <JCHEM_POLAR_SURFACE_AREA>
38.82

> <JCHEM_REFRACTIVITY>
133.7572

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,6S,14S,22S,25S)-15-methyl-25-(2-methylprop-1-en-1-yl)-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16(21),17,19-hexaen-3-yl]ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

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       6.755  10.323   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.231   9.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.240   9.985   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.322   0.391   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.954   4.421   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.290   2.918   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.381   2.685   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.820   4.223   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.484   4.881   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.156   1.875   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.450   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.057   5.617   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.174   6.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.956   6.887   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.498   7.758   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.133   7.683   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.707   9.112   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.593   9.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.135   5.159   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.350   3.839   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.686   2.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.644   2.597   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.085   6.472   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.328   4.066   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.128   3.059   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.314   6.794   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.477   5.179   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.853   4.664   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      11.186   1.918   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       9.047   1.906   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      12.632   7.710   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       9.762   7.155   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      13.906  10.053   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       8.578   5.013   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      11.509   3.741   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      11.025   8.306   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   30                                                            
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    8   11                                                       
CONECT    8    7   19                                                       
CONECT    9    5   20                                                       
CONECT   10    6   21                                                       
CONECT   11    7   22                                                       
CONECT   12   14   27                                                       
CONECT   13   15   28                                                       
CONECT   14   12   31                                                       
CONECT   15   13   32                                                       
CONECT   16   17   23                                                       
CONECT   17    1    2   16                                                  
CONECT   18    3   31   33                                                  
CONECT   19    8   23   24                                                  
CONECT   20    9   21   27                                                  
CONECT   21   10   20   29                                                  
CONECT   22   11   24   30                                                  
CONECT   23   16   19   32   34                                             
CONECT   24   19   22   28                                                  
CONECT   25   28   29   30   35                                             
CONECT   26   27   31   32   36                                             
CONECT   27   12   20   26   28                                             
CONECT   28   13   24   25   27                                             
CONECT   29   21   25                                                       
CONECT   30    4   22   25                                                  
CONECT   31   14   18   26                                                  
CONECT   32   15   23   26                                                  
CONECT   33   18                                                            
CONECT   34   23                                                            
CONECT   35   25                                                            
CONECT   36   26                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₃₂N₄O

Average Mass

440.591

Monoisotopic Mass

440.257611666

IUPAC Name

1-[(2R,6S,14S,22S,25S)-15-methyl-25-(2-methylprop-1-en-1-yl)-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16(21),17,19-hexaen-3-yl]ethan-1-one

Traditional Name

1-[(2R,6S,14S,22S,25S)-15-methyl-25-(2-methylprop-1-en-1-yl)-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16(21),17,19-hexaen-3-yl]ethanone

CAS Registry Number

Not Available

SMILES

[H][C@@]12NC3=CC=CC=C3[C@]34CCN(C(C)=O)[C@@]3([H])N3CC[C@@]14C1=C(C=CC=C1N2C)[C@]3([H])C=C(C)C

InChI Identifier

InChI=1S/C28H32N4O/c1-17(2)16-23-19-8-7-11-22-24(19)28-13-15-32(23)26-27(28,12-14-31(26)18(3)33)20-9-5-6-10-21(20)29-25(28)30(22)4/h5-11,16,23,25-26,29H,12-15H2,1-4H3/t23-,25-,26-,27+,28+/m0/s1

InChI Key

AJKLOOXVDIANRY-GRPMBEMWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Alpha carbolines

Alternative Parents

Substituents

Alpha-carboline
Aminoquinoline
Benzazepine
Naphthyridine
Tetrahydroquinoline
Dialkylarylamine
N-acylpyrrolidine
Azepine
Benzenoid
Piperidine
Acetamide
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
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	0.08 g/L	ALOGPS
logP	3.89	ALOGPS
logP	3.88	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	15.41	ChemAxon
pKa (Strongest Basic)	6.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.76 m³·mol⁻¹	ChemAxon
Polarizability	49.57 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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	2	Human sputum; Human ; Human feces; Human supragingival plaque	Metabolic reconstruction

Exposure Sources

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

C00026690

Chemspider ID

78436239

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101443552

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 Communesin E (MMDBc0000917)

MOL for #<Metabolite:0x00007fdad0440810>

3D MOL for #<Metabolite:0x00007fdad0440810>

3D SDF for #<Metabolite:0x00007fdad0440810>

3D-SDF for #<Metabolite:0x00007fdad0440810>

PDB for #<Metabolite:0x00007fdad0440810>

3D PDB for #<Metabolite:0x00007fdad0440810>

SMILES for #<Metabolite:0x00007fdad0440810>

INCHI for #<Metabolite:0x00007fdad0440810>

Structure for #<Metabolite:0x00007fdad0440810>

3D Structure for #<Metabolite:0x00007fdad0440810>