MiMeDB: Showing metabocard for Berkeleyacetal B (MMDBc0009154)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:45:49 UTC

Update Date

2022-08-31 06:29:41 UTC

Metabolite ID

MMDBc0009154

Metabolite Identification

Common Name

Berkeleyacetal B

Description

berkeleyacetal B belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. berkeleyacetal B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103452D          

 39 44  0  0  1  0            999 V2000
    0.1735    3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997    1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8159    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    1.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    2.4490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3241    1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    0.3200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4570   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    0.9094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2851    2.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484    1.0374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4589   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268    1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    0.0947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4744    1.1347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3226   -0.0862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5817    1.5512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0234   -0.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    3.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -1.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    2.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    2.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -0.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    1.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    0.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    0.6031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    3.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.6792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    1.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 12  1  1  1  0  0  0
 13  7  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 13  1  0  0  0  0
 23  4  1  6  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24  5  1  6  0  0  0
 24  8  1  0  0  0  0
 24 15  1  0  0  0  0
 25 11  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  6  0  0  0
 26 24  1  0  0  0  0
 27 16  2  0  0  0  0
 28 18  2  0  0  0  0
 29 20  2  0  0  0  0
 30 21  2  0  0  0  0
 31  6  1  0  0  0  0
 31 21  1  0  0  0  0
 32 11  1  0  0  0  0
 25 32  1  6  0  0  0
 33 12  1  0  0  0  0
 33 19  1  0  0  0  0
 34 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 16  1  0  0  0  0
 35 22  1  0  0  0  0
 12 36  1  6  0  0  0
 15 37  1  1  0  0  0
 17 38  1  6  0  0  0
 19 39  1  6  0  0  0
M  END


  Mrv1652305152103452D          

 39 44  0  0  1  0            999 V2000
    0.1735    3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997    1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8159    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    1.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    2.4490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3241    1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    0.3200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4570   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    0.9094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2851    2.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484    1.0374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4589   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268    1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    0.0947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4744    1.1347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3226   -0.0862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5817    1.5512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0234   -0.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    3.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -1.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    2.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    2.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -0.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    1.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    0.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    0.6031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    3.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.6792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    1.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 12  1  1  1  0  0  0
 13  7  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 13  1  0  0  0  0
 23  4  1  6  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24  5  1  6  0  0  0
 24  8  1  0  0  0  0
 24 15  1  0  0  0  0
 25 11  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  6  0  0  0
 26 24  1  0  0  0  0
 27 16  2  0  0  0  0
 28 18  2  0  0  0  0
 29 20  2  0  0  0  0
 30 21  2  0  0  0  0
 31  6  1  0  0  0  0
 31 21  1  0  0  0  0
 32 11  1  0  0  0  0
 25 32  1  6  0  0  0
 33 12  1  0  0  0  0
 33 19  1  0  0  0  0
 34 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 16  1  0  0  0  0
 35 22  1  0  0  0  0
 12 36  1  6  0  0  0
 15 37  1  1  0  0  0
 17 38  1  6  0  0  0
 19 39  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009154

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12OC(=O)[C@]3(C)C[C@@]4([H])[C@]5(CO5)C5=CC(=O)OC(C)(C)C5=CC[C@]4(C)[C@](C(=O)OC)(C(=O)[C@]([H])(C)O1)[C@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O9/c1-12-18(28)26(21(30)31-6)17-19(33-12)34-20(29)23(17,4)10-15-24(26,5)8-7-13-14(25(15)11-32-25)9-16(27)35-22(13,2)3/h7,9,12,15,17,19H,8,10-11H2,1-6H3/t12-,15+,17+,19+,23+,24-,25-,26-/m0/s1

> <INCHI_KEY>
XZKVBCSVEVIEBX-YJCISAIBSA-N

> <FORMULA>
C26H30O9

> <MOLECULAR_WEIGHT>
486.517

> <EXACT_MASS>
486.188982546

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.76699653461152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1'S,2R,2'S,12'R,14'R,17'R,19'S,21'R)-2',6',6',14',19'-pentamethyl-8',15',20'-trioxo-7',16',18'-trioxaspiro[oxirane-2,11'-pentacyclo[12.6.1.0^{2,12}.0^{5,10}.0^{17,21}]henicosane]-4',9'-diene-1'-carboxylate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.4672668393333326

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.99979004562016

> <JCHEM_PKA_STRONGEST_BASIC>
-4.008271340569233

> <JCHEM_POLAR_SURFACE_AREA>
117.73000000000002

> <JCHEM_REFRACTIVITY>
119.86759999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'S,2R,2'S,12'R,14'R,17'R,19'S,21'R)-2',6',6',14',19'-pentamethyl-8',15',20'-trioxo-7',16',18'-trioxaspiro[oxirane-2,11'-pentacyclo[12.6.1.0^{2,12}.0^{5,10}.0^{17,21}]henicosane]-4',9'-diene-1'-carboxylate

> <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       0.324   6.009   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.959   3.659   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.856   3.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.361   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.798   3.648   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.857   6.498   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.193   3.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.656   3.256   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.688  -0.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.666  -0.373   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.882  -1.543   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.878   4.572   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.072   1.890   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.631   0.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.862   0.597   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.186  -0.350   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.985   1.697   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.399   4.333   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.464   1.936   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.857  -0.524   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.078   3.946   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.570   2.245   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.228   0.177   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.619   2.118   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.202  -0.161   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.953   2.896   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.244  -1.469   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.949   5.771   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.618  -2.045   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.618   3.974   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.731   5.447   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.346  -1.441   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.090   3.373   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.234   0.563   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.627   1.126   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       1.845   5.770   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.127   1.476   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.431   3.134   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.074   2.015   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   31                                                            
CONECT    7    8   13                                                       
CONECT    8    7   24                                                       
CONECT    9   14   16                                                       
CONECT   10   15   23                                                       
CONECT   11   25   32                                                       
CONECT   12    1   18   33   36                                             
CONECT   13    7   14   22                                                  
CONECT   14    9   13   25                                                  
CONECT   15   10   24   25   37                                             
CONECT   16    9   27   35                                                  
CONECT   17   19   23   26   38                                             
CONECT   18   12   26   28                                                  
CONECT   19   17   33   34   39                                             
CONECT   20   23   29   34                                                  
CONECT   21   26   30   31                                                  
CONECT   22    2    3   13   35                                             
CONECT   23    4   10   17   20                                             
CONECT   24    5    8   15   26                                             
CONECT   25   11   14   15   32                                             
CONECT   26   17   18   21   24                                             
CONECT   27   16                                                            
CONECT   28   18                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31    6   21                                                       
CONECT   32   11   25                                                       
CONECT   33   12   19                                                       
CONECT   34   19   20                                                       
CONECT   35   16   22                                                       
CONECT   36   12                                                            
CONECT   37   15                                                            
CONECT   38   17                                                            
CONECT   39   19                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₃₀O₉

Average Mass

486.517

Monoisotopic Mass

486.188982546

IUPAC Name

methyl (1'S,2R,2'S,12'R,14'R,17'R,19'S,21'R)-2',6',6',14',19'-pentamethyl-8',15',20'-trioxo-7',16',18'-trioxaspiro[oxirane-2,11'-pentacyclo[12.6.1.0^{2,12}.0^{5,10}.0^{17,21}]henicosane]-4',9'-diene-1'-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12OC(=O)[C@]3(C)C[C@@]4([H])[C@]5(CO5)C5=CC(=O)OC(C)(C)C5=CC[C@]4(C)[C@](C(=O)OC)(C(=O)[C@]([H])(C)O1)[C@]23[H]

InChI Identifier

InChI=1S/C26H30O9/c1-12-18(28)26(21(30)31-6)17-19(33-12)34-20(29)23(17,4)10-15-24(26,5)8-7-13-14(25(15)11-32-25)9-16(27)35-22(13,2)3/h7,9,12,15,17,19H,8,10-11H2,1-6H3/t12-,15+,17+,19+,23+,24-,25-,26-/m0/s1

InChI Key

XZKVBCSVEVIEBX-YJCISAIBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Tricarboxylic acid or derivatives
Dihydropyranone
Gamma butyrolactone
Pyran
Oxane
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Oxolane
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Ether
Oxirane
Dialkyl ether
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aldehyde
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.47	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	20	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	117.73 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	119.87 m³·mol⁻¹	ChemAxon
Polarizability	48.77 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

23311521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24179626

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 Berkeleyacetal B (MMDBc0009154)

MOL for #<Metabolite:0x00007fecf0021dd8>

3D MOL for #<Metabolite:0x00007fecf0021dd8>

3D SDF for #<Metabolite:0x00007fecf0021dd8>

3D-SDF for #<Metabolite:0x00007fecf0021dd8>

PDB for #<Metabolite:0x00007fecf0021dd8>

3D PDB for #<Metabolite:0x00007fecf0021dd8>

SMILES for #<Metabolite:0x00007fecf0021dd8>

INCHI for #<Metabolite:0x00007fecf0021dd8>

Structure for #<Metabolite:0x00007fecf0021dd8>

3D Structure for #<Metabolite:0x00007fecf0021dd8>