MiMeDB: Showing metabocard for Asperversin C (MMDBc0023291)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 13:18:27 UTC

Update Date

2022-08-31 06:48:32 UTC

Metabolite ID

MMDBc0023291

Metabolite Identification

Common Name

Asperversin C

Description

Asperversin C belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Asperversin C is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152115182D          

 39 41  0  0  1  0            999 V2000
    2.0285   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    5.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506    4.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624    2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    4.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270    3.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    1.2445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6829    1.9102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0669    0.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7480   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388    0.7572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2819    3.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    2.3975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5937    1.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6602    2.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    0.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    3.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964    0.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    4.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    1.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    3.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    0.4360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589   -0.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 11  1  0  0  0  0
 23 13  1  6  0  0  0
 23 19  1  0  0  0  0
 24 17  1  0  0  0  0
 25  6  1  6  0  0  0
 25 12  1  0  0  0  0
 25 20  1  0  0  0  0
 26  7  1  6  0  0  0
 26 20  1  0  0  0  0
 26 21  1  1  0  0  0
 26 23  1  0  0  0  0
 27 15  2  0  0  0  0
 28 16  2  0  0  0  0
 29 22  2  0  0  0  0
 30 24  2  0  0  0  0
 31  8  1  0  0  0  0
 31 22  1  0  0  0  0
 32 14  1  0  0  0  0
 32 24  1  0  0  0  0
 33 15  1  0  0  0  0
 19 33  1  6  0  0  0
 34 16  1  0  0  0  0
 21 34  1  6  0  0  0
 35 18  1  0  0  0  0
 35 25  1  0  0  0  0
 19 36  1  1  0  0  0
 20 37  1  1  0  0  0
 21 38  1  1  0  0  0
 23 39  1  1  0  0  0
M  END


  Mrv1652305152115182D          

 39 41  0  0  1  0            999 V2000
    2.0285   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    5.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506    4.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624    2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    4.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270    3.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    1.2445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6829    1.9102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0669    0.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7480   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388    0.7572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2819    3.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    2.3975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5937    1.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6602    2.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    0.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    3.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964    0.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    4.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    1.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    3.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    0.4360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589   -0.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 11  1  0  0  0  0
 23 13  1  6  0  0  0
 23 19  1  0  0  0  0
 24 17  1  0  0  0  0
 25  6  1  6  0  0  0
 25 12  1  0  0  0  0
 25 20  1  0  0  0  0
 26  7  1  6  0  0  0
 26 20  1  0  0  0  0
 26 21  1  1  0  0  0
 26 23  1  0  0  0  0
 27 15  2  0  0  0  0
 28 16  2  0  0  0  0
 29 22  2  0  0  0  0
 30 24  2  0  0  0  0
 31  8  1  0  0  0  0
 31 22  1  0  0  0  0
 32 14  1  0  0  0  0
 32 24  1  0  0  0  0
 33 15  1  0  0  0  0
 19 33  1  6  0  0  0
 34 16  1  0  0  0  0
 21 34  1  6  0  0  0
 35 18  1  0  0  0  0
 35 25  1  0  0  0  0
 19 36  1  1  0  0  0
 20 37  1  1  0  0  0
 21 38  1  1  0  0  0
 23 39  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0023291

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CC(=O)OC)(OC(C)=O)[C@]1(C)[C@@]2([H])CC3=C(O[C@]2(C)C[C@@]([H])(OC(C)=O)[C@@]1([H])C(C)=C)C=C(C)OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O9/c1-13(2)23-19(33-15(4)27)12-25(6)20(10-17-18(35-25)9-14(3)32-24(17)30)26(23,7)21(34-16(5)28)11-22(29)31-8/h9,19-21,23H,1,10-12H2,2-8H3/t19-,20+,21+,23-,25-,26+/m1/s1

> <INCHI_KEY>
YXSFOIHUGDEKQU-LUNSLZPNSA-N

> <FORMULA>
C26H34O9

> <MOLECULAR_WEIGHT>
490.549

> <EXACT_MASS>
490.220282675

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.226295447140885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S)-3-[(5aR,7R,8S,9S,9aR)-7-(acetyloxy)-3,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-1H,5aH,6H,7H,8H,9H,9aH,10H-pyrano[4,3-b]chromen-9-yl]-3-(acetyloxy)propanoate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
1.9925902816666667

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.873319095168022

> <JCHEM_POLAR_SURFACE_AREA>
114.43000000000002

> <JCHEM_REFRACTIVITY>
125.98529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S)-3-[(5aR,7R,8S,9S,9aR)-7-(acetyloxy)-3,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-6H,7H,8H,9aH,10H-pyrano[4,3-b]chromen-9-yl]-3-(acetyloxy)propanoate

> <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       3.787  -1.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.613  -1.545   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.158  10.409   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.189   1.551   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.664  -2.797   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.414   5.514   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.497   2.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.540  -0.965   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.508   8.159   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.417   4.187   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.209  -0.315   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.356   3.854   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.965  -0.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.917   8.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.992   2.519   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.451  -1.473   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.584   5.718   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.341   6.628   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.190   2.323   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.008   3.566   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.725   0.562   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.863  -0.311   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.432   1.413   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.993   6.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.766   4.475   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.842   2.035   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.232   4.040   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.909  -1.967   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.770   0.774   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.578   5.891   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.447   0.120   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.159   7.870   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.534   1.933   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.134   0.120   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.932   6.006   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       1.884   0.814   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.599   2.944   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.523  -0.965   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.890   0.915   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   16                                                            
CONECT    6   25                                                            
CONECT    7   26                                                            
CONECT    8   31                                                            
CONECT    9   14   18                                                       
CONECT   10   17   20                                                       
CONECT   11   21   22                                                       
CONECT   12   19   25                                                       
CONECT   13    1    2   23                                                  
CONECT   14    3    9   32                                                  
CONECT   15    4   27   33                                                  
CONECT   16    5   28   34                                                  
CONECT   17   10   18   24                                                  
CONECT   18    9   17   35                                                  
CONECT   19   12   23   33   36                                             
CONECT   20   10   25   26   37                                             
CONECT   21   11   26   34   38                                             
CONECT   22   11   29   31                                                  
CONECT   23   13   19   26   39                                             
CONECT   24   17   30   32                                                  
CONECT   25    6   12   20   35                                             
CONECT   26    7   20   21   23                                             
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   22                                                            
CONECT   30   24                                                            
CONECT   31    8   22                                                       
CONECT   32   14   24                                                       
CONECT   33   15   19                                                       
CONECT   34   16   21                                                       
CONECT   35   18   25                                                       
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   23                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₃₄O₉

Average Mass

490.549

Monoisotopic Mass

490.220282675

IUPAC Name

methyl (3S)-3-[(5aR,7R,8S,9S,9aR)-7-(acetyloxy)-3,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-1H,5aH,6H,7H,8H,9H,9aH,10H-pyrano[4,3-b]chromen-9-yl]-3-(acetyloxy)propanoate

Traditional Name

methyl (3S)-3-[(5aR,7R,8S,9S,9aR)-7-(acetyloxy)-3,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-6H,7H,8H,9aH,10H-pyrano[4,3-b]chromen-9-yl]-3-(acetyloxy)propanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](CC(=O)OC)(OC(C)=O)[C@]1(C)[C@@]2([H])CC3=C(O[C@]2(C)C[C@@]([H])(OC(C)=O)[C@@]1([H])C(C)=C)C=C(C)OC3=O

InChI Identifier

InChI=1S/C26H34O9/c1-13(2)23-19(33-15(4)27)12-25(6)20(10-17-18(35-25)9-14(3)32-24(17)30)26(23,7)21(34-16(5)28)11-22(29)31-8/h9,19-21,23H,1,10-12H2,2-8H3/t19-,20+,21+,23-,25-,26+/m1/s1

InChI Key

YXSFOIHUGDEKQU-LUNSLZPNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Pyranone
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Pyran
Heteroaromatic compound
Vinylogous ester
Methyl ester
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.011 g/L	ALOGPS
logP	3.34	ALOGPS
logP	1.99	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	114.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	125.99 m³·mol⁻¹	ChemAxon
Polarizability	51.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 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)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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

71049003

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590631

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 Asperversin C (MMDBc0023291)

MOL for #<Metabolite:0x00007f46d805e8c8>

3D MOL for #<Metabolite:0x00007f46d805e8c8>

3D SDF for #<Metabolite:0x00007f46d805e8c8>

3D-SDF for #<Metabolite:0x00007f46d805e8c8>

PDB for #<Metabolite:0x00007f46d805e8c8>

3D PDB for #<Metabolite:0x00007f46d805e8c8>

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INCHI for #<Metabolite:0x00007f46d805e8c8>

Structure for #<Metabolite:0x00007f46d805e8c8>

3D Structure for #<Metabolite:0x00007f46d805e8c8>