MiMeDB: Showing metabocard for Imizoquin C (MMDBc0028123)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 17:45:43 UTC

Update Date

2022-08-31 06:53:35 UTC

Metabolite ID

MMDBc0028123

Metabolite Identification

Common Name

Imizoquin C

Description

Imizoquin C belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review very few articles have been published on Imizoquin C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152119452D          

 46 50  0  0  1  0            999 V2000
    4.6840   -3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -4.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -5.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -5.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -4.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    3.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -4.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -2.3051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8172    1.5708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2964   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -1.9870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8618    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -4.8204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -2.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    0.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -1.2857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    4.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    3.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -1.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    0.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -0.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    0.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    2.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -3.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -1.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    2.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -0.5845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -1.2600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16  5  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  1  0  0  0
 18  6  1  0  0  0  0
 19  8  1  0  0  0  0
 20 15  2  0  0  0  0
 21 15  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 19  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29  9  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 30 25  1  0  0  0  0
 18 31  1  1  0  0  0
 31 26  2  0  0  0  0
 32 19  1  0  0  0  0
 32 25  1  0  0  0  0
 32 27  1  0  0  0  0
 33 10  1  0  0  0  0
 34 11  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 26 38  1  4  0  0  0
 39 27  2  0  0  0  0
 40 28  2  0  0  0  0
 41 28  1  0  0  0  0
 42  1  1  0  0  0  0
 42 24  1  0  0  0  0
 17 43  1  6  0  0  0
 18 44  1  1  0  0  0
 45 19  1  0  0  0  0
 25 46  1  6  0  0  0
M  END


  Mrv1652305152119452D          

 46 50  0  0  1  0            999 V2000
    4.6840   -3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -4.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -5.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -5.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -4.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    3.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -4.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -2.3051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8172    1.5708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2964   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -1.9870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8618    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -4.8204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -2.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    0.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -1.2857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    4.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    3.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -1.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    0.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -0.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    0.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    2.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -3.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -1.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    2.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -0.5845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -1.2600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16  5  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  1  0  0  0
 18  6  1  0  0  0  0
 19  8  1  0  0  0  0
 20 15  2  0  0  0  0
 21 15  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 19  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29  9  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 30 25  1  0  0  0  0
 18 31  1  1  0  0  0
 31 26  2  0  0  0  0
 32 19  1  0  0  0  0
 32 25  1  0  0  0  0
 32 27  1  0  0  0  0
 33 10  1  0  0  0  0
 34 11  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 26 38  1  4  0  0  0
 39 27  2  0  0  0  0
 40 28  2  0  0  0  0
 41 28  1  0  0  0  0
 42  1  1  0  0  0  0
 42 24  1  0  0  0  0
 17 43  1  6  0  0  0
 18 44  1  1  0  0  0
 45 19  1  0  0  0  0
 25 46  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0028123

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CC(CO)CO)(N=C(O)C1([H])CC2=C(C(O)=C(OC)C(O)=C2O)[C@@]2([H])N[C@@]([H])(CC3=CNC4=CC=CC=C34)C(=O)N12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N4O10/c1-42-24-22(36)20-15(21(35)23(24)37)8-19(26(38)31-18(28(40)41)6-12(10-33)11-34)32-25(20)30-17(27(32)39)7-13-9-29-16-5-3-2-4-14(13)16/h2-5,9,12,17-19,25,29-30,33-37H,6-8,10-11H2,1H3,(H,31,38)(H,40,41)/t17-,18-,19?,25-/m0/s1

> <INCHI_KEY>
JQAGFGHSXWGRJE-CSQDBYODSA-N

> <FORMULA>
C28H32N4O10

> <MOLECULAR_WEIGHT>
584.582

> <EXACT_MASS>
584.211843246

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
57.95531432645558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(2S,10bS)-7,8,10-trihydroxy-2-[(1H-indol-3-yl)methyl]-9-methoxy-3-oxo-1H,2H,3H,5H,6H,10bH-imidazo[2,1-a]isoquinolin-5-yl](hydroxy)methylidene}amino)-5-hydroxy-4-(hydroxymethyl)pentanoic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-1.8203971368671226

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.93403797602721

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9079257836246777

> <JCHEM_PKA_STRONGEST_BASIC>
5.715930104109024

> <JCHEM_POLAR_SURFACE_AREA>
228.39999999999998

> <JCHEM_REFRACTIVITY>
146.69390000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(2S,10bS)-7,8,10-trihydroxy-2-(1H-indol-3-ylmethyl)-9-methoxy-3-oxo-1H,2H,5H,6H,10bH-imidazo[2,1-a]isoquinolin-5-yl](hydroxy)methylidene}amino)-5-hydroxy-4-(hydroxymethyl)pentanoic 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       8.744  -6.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.904  -8.500   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.383  -9.949   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.910  -7.324   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.867 -10.222   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.253   4.289   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.226  -5.114   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.959  -0.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.096  -7.519   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.170   6.955   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.097   5.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.442   5.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.178  -6.653   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.395  -7.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.770  -2.304   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.873  -9.046   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.083  -4.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.525   2.932   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.420  -1.043   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.042  -3.661   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.310  -2.256   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.854  -4.970   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.121  -3.565   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.393  -4.922   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.503  -3.709   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.609   0.266   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.196  -2.767   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.014   2.884   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.334  -8.998   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       1.509  -4.885   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       2.337   1.623   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       1.692  -2.400   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       1.359   8.264   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.908   6.859   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.038  -0.899   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.126  -6.327   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.660  -3.517   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.069   0.218   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.980  -1.773   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.742   1.527   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.825   4.193   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.204  -6.231   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0      -1.234  -3.505   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.714   4.241   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.881  -1.091   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.231  -2.352   0.000  0.00  0.00           H+0
CONECT    1   42                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   14                                                       
CONECT    5    3   16                                                       
CONECT    6   12   18                                                       
CONECT    7   13   17                                                       
CONECT    8   15   19                                                       
CONECT    9   13   29                                                       
CONECT   10   12   33                                                       
CONECT   11   12   34                                                       
CONECT   12    6   10   11                                                  
CONECT   13    7    9   14                                                  
CONECT   14    4   13   16                                                  
CONECT   15    8   20   21                                                  
CONECT   16    5   14   29                                                  
CONECT   17    7   27   30   43                                             
CONECT   18    6   28   31   44                                             
CONECT   19    8   26   32   45                                             
CONECT   20   15   22   25                                                  
CONECT   21   15   23   35                                                  
CONECT   22   20   24   36                                                  
CONECT   23   21   24   37                                                  
CONECT   24   22   23   42                                                  
CONECT   25   20   30   32   46                                             
CONECT   26   19   31   38                                                  
CONECT   27   17   32   39                                                  
CONECT   28   18   40   41                                                  
CONECT   29    9   16                                                       
CONECT   30   17   25                                                       
CONECT   31   18   26                                                       
CONECT   32   19   25   27                                                  
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   28                                                            
CONECT   42    1   24                                                       
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   25                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₃₂N₄O₁₀

Average Mass

584.582

Monoisotopic Mass

584.211843246

IUPAC Name

(2S)-2-({[(2S,10bS)-7,8,10-trihydroxy-2-[(1H-indol-3-yl)methyl]-9-methoxy-3-oxo-1H,2H,3H,5H,6H,10bH-imidazo[2,1-a]isoquinolin-5-yl](hydroxy)methylidene}amino)-5-hydroxy-4-(hydroxymethyl)pentanoic acid

Traditional Name

(2S)-2-({[(2S,10bS)-7,8,10-trihydroxy-2-(1H-indol-3-ylmethyl)-9-methoxy-3-oxo-1H,2H,5H,6H,10bH-imidazo[2,1-a]isoquinolin-5-yl](hydroxy)methylidene}amino)-5-hydroxy-4-(hydroxymethyl)pentanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CC(CO)CO)(N=C(O)C1([H])CC2=C(C(O)=C(OC)C(O)=C2O)[C@@]2([H])N[C@@]([H])(CC3=CNC4=CC=CC=C34)C(=O)N12)C(O)=O

InChI Identifier

InChI=1S/C28H32N4O10/c1-42-24-22(36)20-15(21(35)23(24)37)8-19(26(38)31-18(28(40)41)6-12(10-33)11-34)32-25(20)30-17(27(32)39)7-13-9-29-16-5-3-2-4-14(13)16/h2-5,9,12,17-19,25,29-30,33-37H,6-8,10-11H2,1H3,(H,31,38)(H,40,41)/t17-,18-,19?,25-/m0/s1

InChI Key

JQAGFGHSXWGRJE-CSQDBYODSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon 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-L-alpha-amino acids

Alternative Parents

Substituents

N-acyl-l-alpha-amino acid
Alpha-amino acid amide
3-alkylindole
Tetrahydroisoquinoline
Indole or derivatives
Indole
Imidazopyridine
Anisole
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Imidazolidinone
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Imidazolidine
Amino acid
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Ether
Secondary aliphatic amine
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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	0.57 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-1.8	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	5.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	228.4 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	146.69 m³·mol⁻¹	ChemAxon
Polarizability	57.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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_2_25) - 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	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684534

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 Imizoquin C (MMDBc0028123)

MOL for #<Metabolite:0x00007f4704341f28>

3D MOL for #<Metabolite:0x00007f4704341f28>

3D SDF for #<Metabolite:0x00007f4704341f28>

3D-SDF for #<Metabolite:0x00007f4704341f28>

PDB for #<Metabolite:0x00007f4704341f28>

3D PDB for #<Metabolite:0x00007f4704341f28>

SMILES for #<Metabolite:0x00007f4704341f28>

INCHI for #<Metabolite:0x00007f4704341f28>

Structure for #<Metabolite:0x00007f4704341f28>

3D Structure for #<Metabolite:0x00007f4704341f28>