MiMeDB: Showing metabocard for Commnesin 470 (MMDBc0007960)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:57:19 UTC

Update Date

2022-08-31 06:27:55 UTC

Metabolite ID

MMDBc0007960

Metabolite Identification

Common Name

Commnesin 470

Description

Commnesin 470 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 a significant number of articles have been published on Commnesin 470.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152102572D          

 35 42  0  0  0  0            999 V2000
    6.0213    5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    5.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    5.6599    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
    4.9940    0.2094    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
    4.4617    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    3.4670    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
    5.4260    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    3.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482    2.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    2.4987    0.0000 C   0  0  0  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
    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
    4.8464    1.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707   -0.0687    0.0000 O   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
    3.0557    4.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  1  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 19  9  2  0  0  0  0
 19 18  1  0  0  0  0
 20 10  2  0  0  0  0
 21 17  2  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 23  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
 30 13  1  0  0  0  0
 30 16  1  0  0  0  0
 30 25  1  0  0  0  0
 31 14  1  0  0  0  0
 31 22  1  0  0  0  0
 31 25  1  0  0  0  0
 32 15  1  0  0  0  0
 32 20  1  0  0  0  0
 32 24  1  0  0  0  0
 33 15  2  0  0  0  0
 34 16  2  0  0  0  0
 35 23  1  0  0  0  0
 35 26  1  0  0  0  0
M  END


  Mrv1652305152102572D          

 35 42  0  0  0  0            999 V2000
    6.0213    5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    5.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    5.6599    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
    4.9940    0.2094    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
    4.4617    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    3.4670    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
    5.4260    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    3.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482    2.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    2.4987    0.0000 C   0  0  0  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
    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
    4.8464    1.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707   -0.0687    0.0000 O   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
    3.0557    4.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  1  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 19  9  2  0  0  0  0
 19 18  1  0  0  0  0
 20 10  2  0  0  0  0
 21 17  2  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 23  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
 30 13  1  0  0  0  0
 30 16  1  0  0  0  0
 30 25  1  0  0  0  0
 31 14  1  0  0  0  0
 31 22  1  0  0  0  0
 31 25  1  0  0  0  0
 32 15  1  0  0  0  0
 32 20  1  0  0  0  0
 32 24  1  0  0  0  0
 33 15  2  0  0  0  0
 34 16  2  0  0  0  0
 35 23  1  0  0  0  0
 35 26  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007960

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)N1CCC23C1N1CCC22C(NC4=CC=CC=C34)N(C=O)C3=CC=CC(C1C1OC1(C)C)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N4O3/c1-16(34)30-13-11-27-18-8-4-5-9-19(18)29-24-28(27)12-14-31(25(27)30)22(23-26(2,3)35-23)17-7-6-10-20(21(17)28)32(24)15-33/h4-10,15,22-25,29H,11-14H2,1-3H3

> <INCHI_KEY>
QGIMLRUKZYMMEV-UHFFFAOYSA-N

> <FORMULA>
C28H30N4O3

> <MOLECULAR_WEIGHT>
470.573

> <EXACT_MASS>
470.231790842

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.33863845545716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetyl-25-(3,3-dimethyloxiran-2-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-7,9,11,16,18,20-hexaene-15-carbaldehyde

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.0034950596666663

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.915949952326233

> <JCHEM_PKA_STRONGEST_BASIC>
5.767728160880696

> <JCHEM_POLAR_SURFACE_AREA>
68.42000000000002

> <JCHEM_REFRACTIVITY>
131.50050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetyl-25-(3,3-dimethyloxiran-2-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-7,9,11,16,18,20-hexaene-15-carbaldehyde

> <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      11.240   9.985   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.379   9.687   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.189  10.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.954   4.421   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.290   2.918   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.381   2.685   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.820   4.223   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.484   4.881   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.156   1.875   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.450   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.057   5.617   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.174   6.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.956   6.887   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.498   7.758   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.322   0.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.593   9.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.135   5.159   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.350   3.839   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.686   2.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.644   2.597   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.328   4.066   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.085   6.472   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.133   7.683   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.128   3.059   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.314   6.794   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.915   9.207   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      12.632   7.710   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       9.762   7.155   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       9.047   1.906   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      10.772  -0.128   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.906  10.053   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.704   8.256   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   26                                                            
CONECT    3   26                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   17                                                       
CONECT    8    4   18                                                       
CONECT    9    5   19                                                       
CONECT   10    6   20                                                       
CONECT   11   13   27                                                       
CONECT   12   14   28                                                       
CONECT   13   11   30                                                       
CONECT   14   12   31                                                       
CONECT   15   32   33                                                       
CONECT   16    1   30   34                                                  
CONECT   17    7   21   22                                                  
CONECT   18    8   19   27                                                  
CONECT   19    9   18   29                                                  
CONECT   20   10   21   32                                                  
CONECT   21   17   20   28                                                  
CONECT   22   17   23   31                                                  
CONECT   23   22   26   35                                                  
CONECT   24   28   29   32                                                  
CONECT   25   27   30   31                                                  
CONECT   26    2    3   23   35                                             
CONECT   27   11   18   25   28                                             
CONECT   28   12   21   24   27                                             
CONECT   29   19   24                                                       
CONECT   30   13   16   25                                                  
CONECT   31   14   22   25                                                  
CONECT   32   15   20   24                                                  
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   23   26                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   84    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₃₀N₄O₃

Average Mass

470.573

Monoisotopic Mass

470.231790842

IUPAC Name

3-acetyl-25-(3,3-dimethyloxiran-2-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-7,9,11,16,18,20-hexaene-15-carbaldehyde

Traditional Name

3-acetyl-25-(3,3-dimethyloxiran-2-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-7,9,11,16,18,20-hexaene-15-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(=O)N1CCC23C1N1CCC22C(NC4=CC=CC=C34)N(C=O)C3=CC=CC(C1C1OC1(C)C)=C23

InChI Identifier

InChI=1S/C28H30N4O3/c1-16(34)30-13-11-27-18-8-4-5-9-19(18)29-24-28(27)12-14-31(25(27)30)22(23-26(2,3)35-23)17-7-6-10-20(21(17)28)32(24)15-33/h4-10,15,22-25,29H,11-14H2,1-3H3

InChI Key

QGIMLRUKZYMMEV-UHFFFAOYSA-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
Benzazepine
Diazanaphthalene
Tetrahydroquinoline
Naphthyridine
N-acylpyrrolidine
Azepine
Secondary aliphatic/aromatic amine
Benzenoid
Piperidine
Acetamide
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Secondary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
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	0.11 g/L	ALOGPS
logP	2.74	ALOGPS
logP	2	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.92	ChemAxon
pKa (Strongest Basic)	5.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.42 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	131.5 m³·mol⁻¹	ChemAxon
Polarizability	50.34 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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_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)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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; Human supragingival plaque	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

27022871

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585169

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 Commnesin 470 (MMDBc0007960)

MOL for #<Metabolite:0x00007fecd42a7ad8>

3D MOL for #<Metabolite:0x00007fecd42a7ad8>

3D SDF for #<Metabolite:0x00007fecd42a7ad8>

3D-SDF for #<Metabolite:0x00007fecd42a7ad8>

PDB for #<Metabolite:0x00007fecd42a7ad8>

3D PDB for #<Metabolite:0x00007fecd42a7ad8>

SMILES for #<Metabolite:0x00007fecd42a7ad8>

INCHI for #<Metabolite:0x00007fecd42a7ad8>

Structure for #<Metabolite:0x00007fecd42a7ad8>

3D Structure for #<Metabolite:0x00007fecd42a7ad8>