MiMeDB: Showing metabocard for NK13650B (MMDBc0011122)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:04:33 UTC

Update Date

2022-08-31 06:32:40 UTC

Metabolite ID

MMDBc0011122

Metabolite Identification

Common Name

NK13650B

Description

NK13650B belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on NK13650B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105042D          

 43 44  0  0  0  0            999 V2000
    1.2888   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -6.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -5.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -5.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
 12  3  2  0  0  0  0
  8 12  1  4  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  1  0  0  0  0
 15  8  2  0  0  0  0
 16  4  2  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 25 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  0  0  0  0
 28 24  1  0  0  0  0
 29 14  1  4  0  0  0
 29 18  2  0  0  0  0
 30 13  1  0  0  0  0
 30 21  1  0  0  0  0
 31 15  1  0  0  0  0
 31 20  2  0  0  0  0
 32 16  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  2  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  2  0  0  0  0
 38 22  2  0  0  0  0
 39 22  1  0  0  0  0
 40 23  2  0  0  0  0
 41 23  1  0  0  0  0
 42 25  1  0  0  0  0
 43  7  1  0  0  0  0
 43 17  1  0  0  0  0
M  END


  Mrv1652305152105042D          

 43 44  0  0  0  0            999 V2000
    1.2888   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -6.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -5.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -5.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
 12  3  2  0  0  0  0
  8 12  1  4  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  1  0  0  0  0
 15  8  2  0  0  0  0
 16  4  2  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 25 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  0  0  0  0
 28 24  1  0  0  0  0
 29 14  1  4  0  0  0
 29 18  2  0  0  0  0
 30 13  1  0  0  0  0
 30 21  1  0  0  0  0
 31 15  1  0  0  0  0
 31 20  2  0  0  0  0
 32 16  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  2  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  2  0  0  0  0
 38 22  2  0  0  0  0
 39 22  1  0  0  0  0
 40 23  2  0  0  0  0
 41 23  1  0  0  0  0
 42 25  1  0  0  0  0
 43  7  1  0  0  0  0
 43 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011122

> <DATABASE_NAME>
MIME

> <SMILES>
NC(=N)NCCCC1NC(=O)C(=CC2=CC=C(O)C(OCCC(N=C(O)CC(O)(CC(O)=O)C(O)=O)C(O)=O)=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N6O12/c26-24(27)28-6-1-2-13-20(36)31-15(21(37)30-13)8-12-3-4-16(32)17(9-12)43-7-5-14(22(38)39)29-18(33)10-25(42,23(40)41)11-19(34)35/h3-4,8-9,13-14,32,42H,1-2,5-7,10-11H2,(H,29,33)(H,30,37)(H,31,36)(H,34,35)(H,38,39)(H,40,41)(H4,26,27,28)

> <INCHI_KEY>
GRAFKVRBLJRCBH-UHFFFAOYSA-N

> <FORMULA>
C25H32N6O12

> <MOLECULAR_WEIGHT>
608.561

> <EXACT_MASS>
608.207820494

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.926259539623715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3-(5-{[5-(3-carbamimidamidopropyl)-6-hydroxy-3-oxo-2,3,4,5-tetrahydropyrazin-2-ylidene]methyl}-2-hydroxyphenoxy)-1-carboxypropyl]-C-hydroxycarbonimidoyl}methyl)-2-hydroxybutanedioic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-3.530184159961439

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1158664878533884

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.480377639967198

> <JCHEM_PKA_STRONGEST_BASIC>
12.191639780995727

> <JCHEM_POLAR_SURFACE_AREA>
317.77000000000004

> <JCHEM_REFRACTIVITY>
154.7647000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3-(5-{[5-(3-carbamimidamidopropyl)-6-hydroxy-3-oxo-4,5-dihydropyrazin-2-ylidene]methyl}-2-hydroxyphenoxy)-1-carboxypropyl]-C-hydroxycarbonimidoyl}methyl)-2-hydroxybutanedioic 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       2.406  -7.026   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.636  -5.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.026  -1.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.566  -1.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.646   3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.636  -8.359   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.876   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.716  -0.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.026   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956   7.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.416  10.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.256  -0.357   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.406  -4.358   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.186   3.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.946  -1.691   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.357   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.566   0.976   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.186   6.311   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.876  10.312   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.946  -4.358   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.406  -1.691   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.956   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.519   9.748   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.636 -11.027   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.186   8.978   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.406 -12.360   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.096 -11.027   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       2.406  -9.693   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      13.956   4.977   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       1.636  -3.025   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       4.716  -3.025   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      10.876  -0.357   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.646   6.311   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.106  11.646   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.106   8.978   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.716  -5.692   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.636  -0.357   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      15.496   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.186   0.976   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.519  11.288   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      15.853   8.978   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.852   8.208   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1   13                                                       
CONECT    3    4   12                                                       
CONECT    4    3   16                                                       
CONECT    5    7   14                                                       
CONECT    6    1   28                                                       
CONECT    7    5   43                                                       
CONECT    8   12   15                                                       
CONECT    9   12   17                                                       
CONECT   10   18   25                                                       
CONECT   11   19   25                                                       
CONECT   12    3    8    9                                                  
CONECT   13    2   20   30                                                  
CONECT   14    5   22   29                                                  
CONECT   15    8   21   31                                                  
CONECT   16    4   17   32                                                  
CONECT   17    9   16   43                                                  
CONECT   18   10   29   33                                                  
CONECT   19   11   34   35                                                  
CONECT   20   13   31   36                                                  
CONECT   21   15   30   37                                                  
CONECT   22   14   38   39                                                  
CONECT   23   25   40   41                                                  
CONECT   24   26   27   28                                                  
CONECT   25   10   11   23   42                                             
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28    6   24                                                       
CONECT   29   14   18                                                       
CONECT   30   13   21                                                       
CONECT   31   15   20                                                       
CONECT   32   16                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   23                                                            
CONECT   42   25                                                            
CONECT   43    7   17                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₂₅H₃₂N₆O₁₂

Average Mass

608.561

Monoisotopic Mass

608.207820494

IUPAC Name

2-({[3-(5-{[5-(3-carbamimidamidopropyl)-6-hydroxy-3-oxo-2,3,4,5-tetrahydropyrazin-2-ylidene]methyl}-2-hydroxyphenoxy)-1-carboxypropyl]-C-hydroxycarbonimidoyl}methyl)-2-hydroxybutanedioic acid

Traditional Name

2-({[3-(5-{[5-(3-carbamimidamidopropyl)-6-hydroxy-3-oxo-4,5-dihydropyrazin-2-ylidene]methyl}-2-hydroxyphenoxy)-1-carboxypropyl]-C-hydroxycarbonimidoyl}methyl)-2-hydroxybutanedioic acid

CAS Registry Number

Not Available

SMILES

NC(=N)NCCCC1NC(=O)C(=CC2=CC=C(O)C(OCCC(N=C(O)CC(O)(CC(O)=O)C(O)=O)C(O)=O)=C2)N=C1O

InChI Identifier

InChI=1S/C25H32N6O12/c26-24(27)28-6-1-2-13-20(36)31-15(21(37)30-13)8-12-3-4-16(32)17(9-12)43-7-5-14(22(38)39)29-18(33)10-25(42,23(40)41)11-19(34)35/h3-4,8-9,13-14,32,42H,1-2,5-7,10-11H2,(H,29,33)(H,30,37)(H,31,36)(H,34,35)(H,38,39)(H,40,41)(H4,26,27,28)

InChI Key

GRAFKVRBLJRCBH-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Tricarboxylic acid or derivatives
Dioxopiperazine
Phenol ether
Phenoxy compound
2,5-dioxopiperazine
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
1,4-diazinane
Fatty amide
Hydroxy acid
N-acyl-amine
Fatty acyl
Piperazine
Alpha-hydroxy acid
Benzenoid
Tertiary alcohol
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Lactam
Carboximidamide
Ether
Organoheterocyclic compound
Azacycle
Carboxylic acid
Imine
Organic oxide
Organic oxygen compound
Organopnictogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.067 g/L	ALOGPS
logP	-0.74	ALOGPS
logP	-3.5	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
pKa (Strongest Basic)	12.19	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	317.77 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	154.76 m³·mol⁻¹	ChemAxon
Polarizability	58.93 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

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
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

78444173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75291050

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 NK13650B (MMDBc0011122)

MOL for #<Metabolite:0x00007fed14560a00>

3D MOL for #<Metabolite:0x00007fed14560a00>

3D SDF for #<Metabolite:0x00007fed14560a00>

3D-SDF for #<Metabolite:0x00007fed14560a00>

PDB for #<Metabolite:0x00007fed14560a00>

3D PDB for #<Metabolite:0x00007fed14560a00>

SMILES for #<Metabolite:0x00007fed14560a00>

INCHI for #<Metabolite:0x00007fed14560a00>

Structure for #<Metabolite:0x00007fed14560a00>

3D Structure for #<Metabolite:0x00007fed14560a00>