MiMeDB: Showing metabocard for Aflaquinolone H (MMDBc0027455)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 17:11:04 UTC

Update Date

2025-10-07 16:07:43 UTC

Metabolite ID

MMDBc0027455

Metabolite Identification

Common Name

Aflaquinolone H

Description

Aflaquinolone H is a metabolite belonging to the class of quinolone compounds. There is limited literature available on this metabolite, indicating a need for further research to better understand its properties and potential implications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152119112D          

 36 39  0  0  1  0            999 V2000
   -2.3276   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9525   -0.7315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953   -1.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24  1  1  1  0  0  0
 24 13  1  6  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25  2  1  6  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  6  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 18  1  0  0  0  0
 27 23  2  0  0  0  0
 28 19  2  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  0  0  0  0
 25 31  1  1  0  0  0
 26 32  1  1  0  0  0
 33  3  1  0  0  0  0
 22 33  1  1  0  0  0
 34 11  1  0  0  0  0
 35 13  1  0  0  0  0
 22 36  1  6  0  0  0
M  END


  Mrv1652305152119112D          

 36 39  0  0  1  0            999 V2000
   -2.3276   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9525   -0.7315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953   -1.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24  1  1  1  0  0  0
 24 13  1  6  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25  2  1  6  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  6  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 18  1  0  0  0  0
 27 23  2  0  0  0  0
 28 19  2  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  0  0  0  0
 25 31  1  1  0  0  0
 26 32  1  1  0  0  0
 33  3  1  0  0  0  0
 22 33  1  1  0  0  0
 34 11  1  0  0  0  0
 35 13  1  0  0  0  0
 22 36  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0027455

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\[H])[C@]1(C)CCC(=O)[C@@](C)(O)C1)C1=C(O)C2=C(C=C1)N=C(O)[C@@]([H])(OC)[C@]2(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO6/c1-24(14-12-19(28)25(2,31)15-24)13-11-16-9-10-18-20(21(16)29)26(32,17-7-5-4-6-8-17)22(33-3)23(30)27-18/h4-11,13,22,29,31-32H,12,14-15H2,1-3H3,(H,27,30)/b13-11+/t22-,24-,25+,26+/m1/s1

> <INCHI_KEY>
OYOKDZBQGKJNKC-YKHZTBTGSA-N

> <FORMULA>
C26H29NO6

> <MOLECULAR_WEIGHT>
451.519

> <EXACT_MASS>
451.199487658

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.390447332369774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R)-2-hydroxy-2,4-dimethyl-4-[(E)-2-[(3S,4S)-2,4,5-trihydroxy-3-methoxy-4-phenyl-3,4-dihydroquinolin-6-yl]ethenyl]cyclohexan-1-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.710531138666667

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.580051506954476

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6284117456436635

> <JCHEM_PKA_STRONGEST_BASIC>
-0.34103796692313726

> <JCHEM_POLAR_SURFACE_AREA>
119.58000000000001

> <JCHEM_REFRACTIVITY>
126.90819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-2-hydroxy-2,4-dimethyl-4-[(E)-2-[(3S,4S)-2,4,5-trihydroxy-3-methoxy-4-phenyl-3H-quinolin-6-yl]ethenyl]cyclohexan-1-one

> <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      -4.345  -4.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.712  -0.595   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.637  -6.619   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.164  -5.172   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.120  -6.887   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.174  -3.992   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.131  -5.707   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.841  -3.992   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.325  -4.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.861  -1.633   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.368  -2.545   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.378  -1.365   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      -9.885  -2.278   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.851   0.082   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.677  -4.260   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0      -2.667  -4.620   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.001  -0.770   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   33                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   17                                                       
CONECT    8    6   17                                                       
CONECT    9   10   16                                                       
CONECT   10    9   18                                                       
CONECT   11   13   16   34                                                  
CONECT   12   14   19                                                       
CONECT   13   11   24   35                                                  
CONECT   14   12   24                                                       
CONECT   15   24   25                                                       
CONECT   16    9   11   21                                                  
CONECT   17    7    8   26                                                  
CONECT   18   10   20   27                                                  
CONECT   19   12   25   28                                                  
CONECT   20   18   21   26                                                  
CONECT   21   16   20   29                                                  
CONECT   22   23   26   33   36                                             
CONECT   23   22   27   30                                                  
CONECT   24    1   13   14   15                                             
CONECT   25    2   15   19   31                                             
CONECT   26   17   20   22   32                                             
CONECT   27   18   23                                                       
CONECT   28   19                                                            
CONECT   29   21                                                            
CONECT   30   23                                                            
CONECT   31   25                                                            
CONECT   32   26                                                            
CONECT   33    3   22                                                       
CONECT   34   11                                                            
CONECT   35   13                                                            
CONECT   36   22                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₂₉NO₆

Average Mass

451.519

Monoisotopic Mass

451.199487658

IUPAC Name

(2S,4R)-2-hydroxy-2,4-dimethyl-4-[(E)-2-[(3S,4S)-2,4,5-trihydroxy-3-methoxy-4-phenyl-3,4-dihydroquinolin-6-yl]ethenyl]cyclohexan-1-one

Traditional Name

(2S,4R)-2-hydroxy-2,4-dimethyl-4-[(E)-2-[(3S,4S)-2,4,5-trihydroxy-3-methoxy-4-phenyl-3H-quinolin-6-yl]ethenyl]cyclohexan-1-one

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])[C@]1(C)CCC(=O)[C@@](C)(O)C1)C1=C(O)C2=C(C=C1)N=C(O)[C@@]([H])(OC)[C@]2(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H29NO6/c1-24(14-12-19(28)25(2,31)15-24)13-11-16-9-10-18-20(21(16)29)26(32,17-7-5-4-6-8-17)22(33-3)23(30)27-18/h4-11,13,22,29,31-32H,12,14-15H2,1-3H3,(H,27,30)/b13-11+/t22-,24-,25+,26+/m1/s1

InChI Key

OYOKDZBQGKJNKC-YKHZTBTGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
Quinolone
Tetrahydroquinolone
Tetrahydroquinoline
Styrene
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Acyloin
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary carboxylic acid amide
Lactam
Ketone
Carboxamide group
Azacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.018 g/L	ALOGPS
logP	3.1	ALOGPS
logP	3.71	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.63	ChemAxon
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.58 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.91 m³·mol⁻¹	ChemAxon
Polarizability	47.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_4) - 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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	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	93.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	41.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	502.0
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	604.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	587.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	179.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2700.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	81.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	289.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	365.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	122.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	158.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	190.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	8.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	225.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	125.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	403.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1351.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1118.0

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Aflaquinolone H_TMS_1	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1	standard non polar	2025-10-23	592.393
Gas Chromatography	Aflaquinolone H_TMS_2	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard non polar	2025-10-23	1565.58
Gas Chromatography	Aflaquinolone H_TMS_3	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1	standard non polar	2025-10-23	2725.04
Gas Chromatography	Aflaquinolone H_TMS_4	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	2091.77
Gas Chromatography	Aflaquinolone H_TMS_5	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1	standard non polar	2025-10-23	1704.19
Gas Chromatography	Aflaquinolone H_TMS_6	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1	standard non polar	2025-10-23	1682.88
Gas Chromatography	Aflaquinolone H_TMS_7	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard non polar	2025-10-23	1595.38
Gas Chromatography	Aflaquinolone H_TMS_8	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	1554.74
Gas Chromatography	Aflaquinolone H_TMS_9	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1	standard non polar	2025-10-23	1764.56
Gas Chromatography	Aflaquinolone H_TMS_10	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard non polar	2025-10-23	1963.46
Gas Chromatography	Aflaquinolone H_TMS_11	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	2153.76
Gas Chromatography	Aflaquinolone H_TMS_12	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard non polar	2025-10-23	2134.05
Gas Chromatography	Aflaquinolone H_TMS_13	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	3046.67
Gas Chromatography	Aflaquinolone H_TMS_14	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1	standard non polar	2025-10-23	784.73
Gas Chromatography	Aflaquinolone H_TMS_15	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	3424.87
Gas Chromatography	Aflaquinolone H_TMS_16	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard non polar	2025-10-23	1279.14
Gas Chromatography	Aflaquinolone H_TMS_17	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	1282.04
Gas Chromatography	Aflaquinolone H_TMS_18	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1	standard non polar	2025-10-23	2137.37
Gas Chromatography	Aflaquinolone H_TMS_19	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	1084.49
Gas Chromatography	Aflaquinolone H_TMS_20	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard non polar	2025-10-23	3582.18
Gas Chromatography	Aflaquinolone H_TMS_21	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	1613.04
Gas Chromatography	Aflaquinolone H_TMS_22	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	1022.0
Gas Chromatography	Aflaquinolone H_TMS_23	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard non polar	2025-10-23	2394.98
Gas Chromatography	Aflaquinolone H_TMS_24	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	2239.59
Gas Chromatography	Aflaquinolone H_TMS_25	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	1465.36
Gas Chromatography	Aflaquinolone H_TMS_26	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	1275.37
Gas Chromatography	Aflaquinolone H_TMS_27	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard non polar	2025-10-23	1532.77
Gas Chromatography	Aflaquinolone H_TMS_28	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	1541.15
Gas Chromatography	Aflaquinolone H_TMS_29	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	2441.8
Gas Chromatography	Aflaquinolone H_TMS_30	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	2644.54
Gas Chromatography	Aflaquinolone H_TMS_31	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	457.444
Gas Chromatography	Aflaquinolone H_TMS_1	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1	standard polar	2025-10-23	2333.23
Gas Chromatography	Aflaquinolone H_TMS_2	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard polar	2025-10-23	2579.17
Gas Chromatography	Aflaquinolone H_TMS_3	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1	standard polar	2025-10-23	2568.32
Gas Chromatography	Aflaquinolone H_TMS_4	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	2478.9
Gas Chromatography	Aflaquinolone H_TMS_5	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1	standard polar	2025-10-23	2098.86
Gas Chromatography	Aflaquinolone H_TMS_6	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1	standard polar	2025-10-23	3699.55
Gas Chromatography	Aflaquinolone H_TMS_7	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard polar	2025-10-23	1831.15
Gas Chromatography	Aflaquinolone H_TMS_8	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	1378.25
Gas Chromatography	Aflaquinolone H_TMS_9	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1	standard polar	2025-10-23	1622.77
Gas Chromatography	Aflaquinolone H_TMS_10	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard polar	2025-10-23	1967.1
Gas Chromatography	Aflaquinolone H_TMS_11	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	2394.71
Gas Chromatography	Aflaquinolone H_TMS_12	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard polar	2025-10-23	2882.64
Gas Chromatography	Aflaquinolone H_TMS_13	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	1823.23
Gas Chromatography	Aflaquinolone H_TMS_14	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1	standard polar	2025-10-23	1622.48
Gas Chromatography	Aflaquinolone H_TMS_15	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	1653.87
Gas Chromatography	Aflaquinolone H_TMS_16	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard polar	2025-10-23	1962.33
Gas Chromatography	Aflaquinolone H_TMS_17	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	1794.82
Gas Chromatography	Aflaquinolone H_TMS_18	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1	standard polar	2025-10-23	2689.78
Gas Chromatography	Aflaquinolone H_TMS_19	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	519.888
Gas Chromatography	Aflaquinolone H_TMS_20	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard polar	2025-10-23	1172.12
Gas Chromatography	Aflaquinolone H_TMS_21	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	2720.03
Gas Chromatography	Aflaquinolone H_TMS_22	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	2722.76
Gas Chromatography	Aflaquinolone H_TMS_23	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard polar	2025-10-23	1243.54
Gas Chromatography	Aflaquinolone H_TMS_24	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	2461.88
Gas Chromatography	Aflaquinolone H_TMS_25	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	289.358
Gas Chromatography	Aflaquinolone H_TMS_26	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	2161.17
Gas Chromatography	Aflaquinolone H_TMS_27	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O)C1=CC=CC=C1	standard polar	2025-10-23	2441.71
Gas Chromatography	Aflaquinolone H_TMS_28	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	1449.53
Gas Chromatography	Aflaquinolone H_TMS_29	CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	1951.31
Gas Chromatography	Aflaquinolone H_TMS_30	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	2811.97
Gas Chromatography	Aflaquinolone H_TMS_31	CO[C@@H]1C(O[Si](C)(C)C)=NC2=CC=C(/C=C/[C@]3(C)CC=C(O[Si](C)(C)C)[C@@](C)(O[Si](C)(C)C)C3)C(O[Si](C)(C)C)=C2[C@@]1(O[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	2889.66

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

146683956

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 Aflaquinolone H (MMDBc0027455)

MOL for #<Metabolite:0x00007fc9749d95f0>

3D MOL for #<Metabolite:0x00007fc9749d95f0>

3D SDF for #<Metabolite:0x00007fc9749d95f0>

3D-SDF for #<Metabolite:0x00007fc9749d95f0>

PDB for #<Metabolite:0x00007fc9749d95f0>

3D PDB for #<Metabolite:0x00007fc9749d95f0>

SMILES for #<Metabolite:0x00007fc9749d95f0>

INCHI for #<Metabolite:0x00007fc9749d95f0>

Structure for #<Metabolite:0x00007fc9749d95f0>

3D Structure for #<Metabolite:0x00007fc9749d95f0>