MiMeDB: Showing metabocard for Aspoquinolone C/D (MMDBc0003805)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:05:52 UTC

Update Date

2022-08-31 06:21:28 UTC

Metabolite ID

MMDBc0003805

Metabolite Identification

Common Name

Aspoquinolone C/D

Description

(3R,4R)-4,5-dihydroxy-6-((E)-2-(5-hydroxy-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)vinyl)-3-methoxy-4-(4-methoxyphenyl)-3,4-dihydroquinolin-2(1H)-one belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review very few articles have been published on (3R,4R)-4,5-dihydroxy-6-((E)-2-(5-hydroxy-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)vinyl)-3-methoxy-4-(4-methoxyphenyl)-3,4-dihydroquinolin-2(1H)-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100052D          

 39 42  0  0  1  0            999 V2000
   -4.6670   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704    0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -4.0347    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
   -0.7145   -0.4125    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
    2.7717   -2.1387    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
    3.3020   -2.7707    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
   -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
    3.0198   -3.5460    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  1  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
   -3.9525   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  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
    0.8986   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501   -4.1779    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
   -3.1401   -0.8748    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
   -4.7650   -0.5882    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
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21 19  2  0  0  0  0
 22 16  2  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 17  1  1  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28 19  1  0  0  0  0
 28 24  2  0  0  0  0
 29 20  1  0  0  0  0
 30 22  1  0  0  0  0
 31 24  1  0  0  0  0
 27 32  1  6  0  0  0
 33  4  1  0  0  0  0
 33 18  1  0  0  0  0
 34  5  1  0  0  0  0
 23 34  1  6  0  0  0
 35 25  1  0  0  0  0
 35 26  1  0  0  0  0
 36 12  1  0  0  0  0
 37 14  1  0  0  0  0
 38 20  1  0  0  0  0
 23 39  1  1  0  0  0
M  END


  Mrv1652305152100052D          

 39 42  0  0  1  0            999 V2000
   -4.6670   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704    0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -4.0347    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
   -0.7145   -0.4125    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
    2.7717   -2.1387    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
    3.3020   -2.7707    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
   -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
    3.0198   -3.5460    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  1  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
   -3.9525   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  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
    0.8986   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501   -4.1779    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
   -3.1401   -0.8748    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
   -4.7650   -0.5882    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
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21 19  2  0  0  0  0
 22 16  2  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 17  1  1  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28 19  1  0  0  0  0
 28 24  2  0  0  0  0
 29 20  1  0  0  0  0
 30 22  1  0  0  0  0
 31 24  1  0  0  0  0
 27 32  1  6  0  0  0
 33  4  1  0  0  0  0
 33 18  1  0  0  0  0
 34  5  1  0  0  0  0
 23 34  1  6  0  0  0
 35 25  1  0  0  0  0
 35 26  1  0  0  0  0
 36 12  1  0  0  0  0
 37 14  1  0  0  0  0
 38 20  1  0  0  0  0
 23 39  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003805

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\[H])C1(C)CCC([H])(O)C(C)(C)O1)C1=C(O)C2=C(C=C1)N=C(O)[C@]([H])(OC)[C@@]2(O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO7/c1-25(2)20(29)13-15-26(3,35-25)14-12-16-6-11-19-21(22(16)30)27(32,23(34-5)24(31)28-19)17-7-9-18(33-4)10-8-17/h6-12,14,20,23,29-30,32H,13,15H2,1-5H3,(H,28,31)/b14-12+/t20?,23-,26?,27+/m0/s1

> <INCHI_KEY>
UTNVYRJWGOKFBF-RPJCIHFCSA-N

> <FORMULA>
C27H33NO7

> <MOLECULAR_WEIGHT>
483.561

> <EXACT_MASS>
483.225702407

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.73225797748147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-6-[(E)-2-(5-hydroxy-2,6,6-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-3,4-dihydroquinoline-2,4,5-triol

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.4440759623333337

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.547599531200666

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.510929343631771

> <JCHEM_PKA_STRONGEST_BASIC>
-0.35235468560442273

> <JCHEM_POLAR_SURFACE_AREA>
120.97000000000003

> <JCHEM_REFRACTIVITY>
134.2938

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-6-[(E)-2-(5-hydroxy-2,6,6-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-3H-quinoline-2,4,5-triol

> <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      -8.712  -0.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.851   0.082   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.345  -4.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.144  -7.531   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.131  -5.707   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.174  -3.992   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.120  -6.887   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.164  -5.172   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.841  -3.992   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.325  -4.260   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       5.637  -6.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.368  -2.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   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      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      -9.885  -2.278   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   0.000   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       6.627  -7.799   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.861  -1.633   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      -2.667  -4.620   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.001  -0.770   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -8.895  -1.098   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   11   16                                                       
CONECT    7    9   17                                                       
CONECT    8   10   17                                                       
CONECT    9    7   18                                                       
CONECT   10    8   18                                                       
CONECT   11    6   19                                                       
CONECT   12   14   16   36                                                  
CONECT   13   15   20                                                       
CONECT   14   12   26   37                                                  
CONECT   15   13   26                                                       
CONECT   16    6   12   22                                                  
CONECT   17    7    8   27                                                  
CONECT   18    9   10   33                                                  
CONECT   19   11   21   28                                                  
CONECT   20   13   25   29   38                                             
CONECT   21   19   22   27                                                  
CONECT   22   16   21   30                                                  
CONECT   23   24   27   34   39                                             
CONECT   24   23   28   31                                                  
CONECT   25    1    2   20   35                                             
CONECT   26    3   14   15   35                                             
CONECT   27   17   21   23   32                                             
CONECT   28   19   24                                                       
CONECT   29   20                                                            
CONECT   30   22                                                            
CONECT   31   24                                                            
CONECT   32   27                                                            
CONECT   33    4   18                                                       
CONECT   34    5   23                                                       
CONECT   35   25   26                                                       
CONECT   36   12                                                            
CONECT   37   14                                                            
CONECT   38   20                                                            
CONECT   39   23                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₃₃NO₇

Average Mass

483.561

Monoisotopic Mass

483.225702407

IUPAC Name

(3R,4R)-6-[(E)-2-(5-hydroxy-2,6,6-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-3,4-dihydroquinoline-2,4,5-triol

Traditional Name

(3R,4R)-6-[(E)-2-(5-hydroxy-2,6,6-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-3H-quinoline-2,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1(C)CCC([H])(O)C(C)(C)O1)C1=C(O)C2=C(C=C1)N=C(O)[C@]([H])(OC)[C@@]2(O)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C27H33NO7/c1-25(2)20(29)13-15-26(3,35-25)14-12-16-6-11-19-21(22(16)30)27(32,23(34-5)24(31)28-19)17-7-9-18(33-4)10-8-17/h6-12,14,20,23,29-30,32H,13,15H2,1-5H3,(H,28,31)/b14-12+/t20?,23-,26?,27+/m0/s1

InChI Key

UTNVYRJWGOKFBF-RPJCIHFCSA-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
Tetrahydroquinolone
Quinolone
Tetrahydroquinoline
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monocyclic benzene moiety
Tertiary alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactam
Oxacycle
Azacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic oxide
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	3.08	ALOGPS
logP	3.44	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.51	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.29 m³·mol⁻¹	ChemAxon
Polarizability	51.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	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

17243760

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16085091

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 Aspoquinolone C/D (MMDBc0003805)

MOL for #<Metabolite:0x00007fecf40207e0>

3D MOL for #<Metabolite:0x00007fecf40207e0>

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3D-SDF for #<Metabolite:0x00007fecf40207e0>

PDB for #<Metabolite:0x00007fecf40207e0>

3D PDB for #<Metabolite:0x00007fecf40207e0>

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INCHI for #<Metabolite:0x00007fecf40207e0>

Structure for #<Metabolite:0x00007fecf40207e0>

3D Structure for #<Metabolite:0x00007fecf40207e0>