MiMeDB: Showing metabocard for Imizoquin A (MMDBc0028121)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 17:45:37 UTC

Update Date

2025-10-07 16:07:49 UTC

Metabolite ID

MMDBc0028121

Metabolite Identification

Common Name

Imizoquin A

Description

Imizoquin A is a member of the quinoline chemical class. There is limited literature available on this metabolite, indicating a need for further research to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152119452D          

 46 50  0  0  1  0            999 V2000
   -0.0521    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7725    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
    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
    0.3825    2.2720    0.0000 H   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
    1.6417    1.5965    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  1  0  0  0
 18  7  1  0  0  0  0
 19  9  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  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  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 10  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  6  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 11  1  0  0  0  0
 34 21  2  0  0  0  0
 35 22  2  0  0  0  0
 36 23  1  0  0  0  0
 26 37  1  4  0  0  0
 38 27  2  0  0  0  0
 39 28  2  0  0  0  0
 40 28  1  0  0  0  0
 41  2  1  0  0  0  0
 41 24  1  0  0  0  0
 42 12  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
   -0.0521    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7725    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
    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
    0.3825    2.2720    0.0000 H   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
    1.6417    1.5965    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  1  0  0  0
 18  7  1  0  0  0  0
 19  9  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  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  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 10  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  6  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 11  1  0  0  0  0
 34 21  2  0  0  0  0
 35 22  2  0  0  0  0
 36 23  1  0  0  0  0
 26 37  1  4  0  0  0
 38 27  2  0  0  0  0
 39 28  2  0  0  0  0
 40 28  1  0  0  0  0
 41  2  1  0  0  0  0
 41 24  1  0  0  0  0
 42 12  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>
MMDBc0028121

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CO)C[C@]([H])(N=C(O)C1([H])CC2=C(C(=O)C(OC)=C(O)C2=O)[C@@]2([H])N[C@@]([H])(CC3=CNC4=CC=CC=C34)C(=O)N12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N4O9/c1-12(11-33)7-18(28(39)40)31-26(37)19-9-15-20(22(35)24(41-2)23(36)21(15)34)25-30-17(27(38)32(19)25)8-13-10-29-16-6-4-3-5-14(13)16/h3-6,10,12,17-19,25,29-30,33,36H,7-9,11H2,1-2H3,(H,31,37)(H,39,40)/t12?,17-,18-,19?,25-/m0/s1

> <INCHI_KEY>
VBZJPJIHROQJKY-RVEUGTSSSA-N

> <FORMULA>
C28H30N4O9

> <MOLECULAR_WEIGHT>
566.567

> <EXACT_MASS>
566.201278562

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.82924040353723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.6775727808765912

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.109727786362304

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3837029959149434

> <JCHEM_PKA_STRONGEST_BASIC>
4.829485817483114

> <JCHEM_POLAR_SURFACE_AREA>
201.84999999999997

> <JCHEM_REFRACTIVITY>
144.74670000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(2S,10bS)-8-hydroxy-2-(1H-indol-3-ylmethyl)-9-methoxy-3,7,10-trioxo-1H,2H,5H,6H,10bH-imidazo[2,1-a]isoquinolin-5-yl](hydroxy)methylidene}amino)-5-hydroxy-4-methylpentanoic 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      -0.097   5.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.744  -6.183   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.904  -8.500   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.383  -9.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.910  -7.324   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.867 -10.222   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.253   4.289   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.226  -5.114   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.959  -0.995   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.096  -7.519   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.170   6.955   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       7.038  -0.899   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.126  -6.327   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.660  -3.517   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.069   0.218   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.980  -1.773   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.742   1.527   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.825   4.193   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.204  -6.231   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0       0.714   4.241   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.234  -3.505   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.065   2.980   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   12                                                            
CONECT    2   41                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   14                                                       
CONECT    6    4   16                                                       
CONECT    7   12   18                                                       
CONECT    8   13   17                                                       
CONECT    9   15   19                                                       
CONECT   10   13   29                                                       
CONECT   11   12   33                                                       
CONECT   12    1    7   11   42                                             
CONECT   13    8   10   14                                                  
CONECT   14    5   13   16                                                  
CONECT   15    9   20   21                                                  
CONECT   16    6   14   29                                                  
CONECT   17    8   27   30   43                                             
CONECT   18    7   28   31   44                                             
CONECT   19    9   26   32   45                                             
CONECT   20   15   22   25                                                  
CONECT   21   15   23   34                                                  
CONECT   22   20   24   35                                                  
CONECT   23   21   24   36                                                  
CONECT   24   22   23   41                                                  
CONECT   25   20   30   32   46                                             
CONECT   26   19   31   37                                                  
CONECT   27   17   32   38                                                  
CONECT   28   18   39   40                                                  
CONECT   29   10   16                                                       
CONECT   30   17   25                                                       
CONECT   31   18   26                                                       
CONECT   32   19   25   27                                                  
CONECT   33   11                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   28                                                            
CONECT   41    2   24                                                       
CONECT   42   12                                                            
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

C₂₈H₃₀N₄O₉

Average Mass

566.567

Monoisotopic Mass

566.201278562

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]C(C)(CO)C[C@]([H])(N=C(O)C1([H])CC2=C(C(=O)C(OC)=C(O)C2=O)[C@@]2([H])N[C@@]([H])(CC3=CNC4=CC=CC=C34)C(=O)N12)C(O)=O

InChI Identifier

InChI=1S/C28H30N4O9/c1-12(11-33)7-18(28(39)40)31-26(37)19-9-15-20(22(35)24(41-2)23(36)21(15)34)25-30-17(27(38)32(19)25)8-13-10-29-16-6-4-3-5-14(13)16/h3-6,10,12,17-19,25,29-30,33,36H,7-9,11H2,1-2H3,(H,31,37)(H,39,40)/t12?,17-,18-,19?,25-/m0/s1

InChI Key

VBZJPJIHROQJKY-RVEUGTSSSA-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
Azaphilone
Isoquinoline quinone
Alpha-amino acid amide
Isoquinolone
3-alkylindole
Indole or derivatives
Indole
Imidazopyridine
Benzenoid
Substituted pyrrole
Imidazolidinone
Heteroaromatic compound
Vinylogous ester
Vinylogous acid
Tertiary carboxylic acid amide
Pyrrole
Imidazolidine
Amino acid
Secondary carboxylic acid amide
Lactam
Ketone
Carboxamide group
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
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	0.076 g/L	ALOGPS
logP	0.51	ALOGPS
logP	-0.68	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	4.83	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.85 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	144.75 m³·mol⁻¹	ChemAxon
Polarizability	55.83 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_3) - 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)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	306.9
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	150.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	464.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	400.2
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	370.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	177.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2226.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	699.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	330.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	171.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	215.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	159.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	136.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	144.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	272.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	102.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	336.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1467.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	810.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Imizoquin A_TMS_1	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard non polar	2025-10-23	2942.21
Gas Chromatography	Imizoquin A_TMS_2	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1587.55
Gas Chromatography	Imizoquin A_TMS_3	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO)C(=O)O)C2	standard non polar	2025-10-23	2113.3
Gas Chromatography	Imizoquin A_TMS_4	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	2039.4
Gas Chromatography	Imizoquin A_TMS_5	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O)C2	standard non polar	2025-10-23	2047.83
Gas Chromatography	Imizoquin A_TMS_6	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO)C(=O)O)C2	standard non polar	2025-10-23	2064.72
Gas Chromatography	Imizoquin A_TMS_7	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard non polar	2025-10-23	1231.52
Gas Chromatography	Imizoquin A_TMS_8	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	136.78
Gas Chromatography	Imizoquin A_TMS_9	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1359.6
Gas Chromatography	Imizoquin A_TMS_10	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard non polar	2025-10-23	566.087
Gas Chromatography	Imizoquin A_TMS_11	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard non polar	2025-10-23	3194.69
Gas Chromatography	Imizoquin A_TMS_12	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	2459.75
Gas Chromatography	Imizoquin A_TMS_13	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1886.16
Gas Chromatography	Imizoquin A_TMS_14	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	674.662
Gas Chromatography	Imizoquin A_TMS_15	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1021.91
Gas Chromatography	Imizoquin A_TMS_16	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	2760.18
Gas Chromatography	Imizoquin A_TMS_17	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O)C2	standard non polar	2025-10-23	3036.7
Gas Chromatography	Imizoquin A_TMS_18	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO)C(=O)O)C2	standard non polar	2025-10-23	2017.83
Gas Chromatography	Imizoquin A_TMS_19	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1671.14
Gas Chromatography	Imizoquin A_TMS_20	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1958.19
Gas Chromatography	Imizoquin A_TMS_21	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O)C2	standard non polar	2025-10-23	2051.29
Gas Chromatography	Imizoquin A_TMS_22	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	970.376
Gas Chromatography	Imizoquin A_TMS_23	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1738.12
Gas Chromatography	Imizoquin A_TMS_24	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard non polar	2025-10-23	3709.55
Gas Chromatography	Imizoquin A_TMS_25	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard non polar	2025-10-23	1865.93
Gas Chromatography	Imizoquin A_TMS_26	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard non polar	2025-10-23	2399.08
Gas Chromatography	Imizoquin A_TMS_27	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1562.92
Gas Chromatography	Imizoquin A_TMS_28	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1363.33
Gas Chromatography	Imizoquin A_TMS_29	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	-138.367
Gas Chromatography	Imizoquin A_TMS_30	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1382.03
Gas Chromatography	Imizoquin A_TMS_31	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard non polar	2025-10-23	1483.77
Gas Chromatography	Imizoquin A_TMS_32	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard non polar	2025-10-23	2054.9
Gas Chromatography	Imizoquin A_TMS_33	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1719.01
Gas Chromatography	Imizoquin A_TMS_34	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	2137.39
Gas Chromatography	Imizoquin A_TMS_35	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1923.82
Gas Chromatography	Imizoquin A_TMS_36	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1313.27
Gas Chromatography	Imizoquin A_TMS_37	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	2439.96
Gas Chromatography	Imizoquin A_TMS_38	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	3581.65
Gas Chromatography	Imizoquin A_TMS_39	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1427.87
Gas Chromatography	Imizoquin A_TMS_40	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O)C2	standard non polar	2025-10-23	2125.95
Gas Chromatography	Imizoquin A_TMS_41	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	2190.08
Gas Chromatography	Imizoquin A_TMS_42	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1273.7
Gas Chromatography	Imizoquin A_TMS_43	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	690.216
Gas Chromatography	Imizoquin A_TMS_44	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	2870.1
Gas Chromatography	Imizoquin A_TMS_45	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1288.48
Gas Chromatography	Imizoquin A_TMS_46	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	2382.94
Gas Chromatography	Imizoquin A_TMS_47	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard non polar	2025-10-23	2628.27
Gas Chromatography	Imizoquin A_TMS_48	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1769.57
Gas Chromatography	Imizoquin A_TMS_49	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard non polar	2025-10-23	1653.02
Gas Chromatography	Imizoquin A_TMS_50	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	2289.73
Gas Chromatography	Imizoquin A_TMS_51	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	3519.64
Gas Chromatography	Imizoquin A_TMS_52	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard non polar	2025-10-23	3196.49
Gas Chromatography	Imizoquin A_TMS_53	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard non polar	2025-10-23	3491.87
Gas Chromatography	Imizoquin A_TMS_54	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	2341.93
Gas Chromatography	Imizoquin A_TMS_55	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard non polar	2025-10-23	2152.8
Gas Chromatography	Imizoquin A_TMS_56	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard non polar	2025-10-23	2188.21
Gas Chromatography	Imizoquin A_TMS_1	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard polar	2025-10-23	1601.95
Gas Chromatography	Imizoquin A_TMS_2	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard polar	2025-10-23	2873.47
Gas Chromatography	Imizoquin A_TMS_3	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO)C(=O)O)C2	standard polar	2025-10-23	1635.9
Gas Chromatography	Imizoquin A_TMS_4	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard polar	2025-10-23	1904.81
Gas Chromatography	Imizoquin A_TMS_5	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O)C2	standard polar	2025-10-23	2371.37
Gas Chromatography	Imizoquin A_TMS_6	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO)C(=O)O)C2	standard polar	2025-10-23	2510.74
Gas Chromatography	Imizoquin A_TMS_7	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard polar	2025-10-23	2873.36
Gas Chromatography	Imizoquin A_TMS_8	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C2	standard polar	2025-10-23	2420.87
Gas Chromatography	Imizoquin A_TMS_9	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2	standard polar	2025-10-23	1915.64
Gas Chromatography	Imizoquin A_TMS_10	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard polar	2025-10-23	1961.75
Gas Chromatography	Imizoquin A_TMS_11	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard polar	2025-10-23	1864.94
Gas Chromatography	Imizoquin A_TMS_12	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard polar	2025-10-23	2868.75
Gas Chromatography	Imizoquin A_TMS_13	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard polar	2025-10-23	2398.15
Gas Chromatography	Imizoquin A_TMS_14	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard polar	2025-10-23	2704.92
Gas Chromatography	Imizoquin A_TMS_15	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard polar	2025-10-23	2565.09
Gas Chromatography	Imizoquin A_TMS_16	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard polar	2025-10-23	3030.01
Gas Chromatography	Imizoquin A_TMS_17	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O)C2	standard polar	2025-10-23	459.24
Gas Chromatography	Imizoquin A_TMS_18	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO)C(=O)O)C2	standard polar	2025-10-23	2809.64
Gas Chromatography	Imizoquin A_TMS_19	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard polar	2025-10-23	2491.74
Gas Chromatography	Imizoquin A_TMS_20	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard polar	2025-10-23	3065.93
Gas Chromatography	Imizoquin A_TMS_21	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O)C2	standard polar	2025-10-23	1305.8
Gas Chromatography	Imizoquin A_TMS_22	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C2	standard polar	2025-10-23	2522.07
Gas Chromatography	Imizoquin A_TMS_23	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2	standard polar	2025-10-23	2399.81
Gas Chromatography	Imizoquin A_TMS_24	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard polar	2025-10-23	1911.92
Gas Chromatography	Imizoquin A_TMS_25	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard polar	2025-10-23	1345.63
Gas Chromatography	Imizoquin A_TMS_26	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard polar	2025-10-23	1063.09
Gas Chromatography	Imizoquin A_TMS_27	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C2	standard polar	2025-10-23	1703.84
Gas Chromatography	Imizoquin A_TMS_28	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C2	standard polar	2025-10-23	2896.7
Gas Chromatography	Imizoquin A_TMS_29	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2	standard polar	2025-10-23	633.696
Gas Chromatography	Imizoquin A_TMS_30	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2	standard polar	2025-10-23	2966.42
Gas Chromatography	Imizoquin A_TMS_31	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard polar	2025-10-23	1787.46
Gas Chromatography	Imizoquin A_TMS_32	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard polar	2025-10-23	2701.97
Gas Chromatography	Imizoquin A_TMS_33	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard polar	2025-10-23	3297.87
Gas Chromatography	Imizoquin A_TMS_34	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard polar	2025-10-23	907.948
Gas Chromatography	Imizoquin A_TMS_35	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard polar	2025-10-23	2943.7
Gas Chromatography	Imizoquin A_TMS_36	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard polar	2025-10-23	1715.2
Gas Chromatography	Imizoquin A_TMS_37	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard polar	2025-10-23	2199.1
Gas Chromatography	Imizoquin A_TMS_38	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard polar	2025-10-23	303.022
Gas Chromatography	Imizoquin A_TMS_39	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard polar	2025-10-23	2862.86
Gas Chromatography	Imizoquin A_TMS_40	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O)C2	standard polar	2025-10-23	2701.8
Gas Chromatography	Imizoquin A_TMS_41	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard polar	2025-10-23	1606.08
Gas Chromatography	Imizoquin A_TMS_42	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard polar	2025-10-23	1177.43
Gas Chromatography	Imizoquin A_TMS_43	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C2	standard polar	2025-10-23	3061.72
Gas Chromatography	Imizoquin A_TMS_44	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C2	standard polar	2025-10-23	2104.66
Gas Chromatography	Imizoquin A_TMS_45	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2	standard polar	2025-10-23	1678.51
Gas Chromatography	Imizoquin A_TMS_46	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2	standard polar	2025-10-23	2013.24
Gas Chromatography	Imizoquin A_TMS_47	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)C2	standard polar	2025-10-23	1478.42
Gas Chromatography	Imizoquin A_TMS_48	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard polar	2025-10-23	2571.85
Gas Chromatography	Imizoquin A_TMS_49	COC1=C(O)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard polar	2025-10-23	1566.65
Gas Chromatography	Imizoquin A_TMS_50	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C2	standard polar	2025-10-23	1809.22
Gas Chromatography	Imizoquin A_TMS_51	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2	standard polar	2025-10-23	2041.6
Gas Chromatography	Imizoquin A_TMS_52	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=C[NH]C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard polar	2025-10-23	2661.38
Gas Chromatography	Imizoquin A_TMS_53	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@H]1N[C@@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(=O)N1C(C(=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard polar	2025-10-23	2182.47
Gas Chromatography	Imizoquin A_TMS_54	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO)C(=O)O)O[Si](C)(C)C)C2	standard polar	2025-10-23	1216.77
Gas Chromatography	Imizoquin A_TMS_55	COC1=C(O)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2	standard polar	2025-10-23	2502.56
Gas Chromatography	Imizoquin A_TMS_56	COC1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)[C@@H]1N(C(=O)[C@H](CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N1[Si](C)(C)C)C(C(O)=N[C@@H](CC(C)CO)C(=O)O[Si](C)(C)C)C2	standard polar	2025-10-23	317.685

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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

Other Exposures

Source Type	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

146684532

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 A (MMDBc0028121)

MOL for #<Metabolite:0x00007f9aa23795a8>

3D MOL for #<Metabolite:0x00007f9aa23795a8>

3D SDF for #<Metabolite:0x00007f9aa23795a8>

3D-SDF for #<Metabolite:0x00007f9aa23795a8>

PDB for #<Metabolite:0x00007f9aa23795a8>

3D PDB for #<Metabolite:0x00007f9aa23795a8>

SMILES for #<Metabolite:0x00007f9aa23795a8>

INCHI for #<Metabolite:0x00007f9aa23795a8>

Structure for #<Metabolite:0x00007f9aa23795a8>

3D Structure for #<Metabolite:0x00007f9aa23795a8>