MiMeDB: Showing metabocard for iso-precytochalasin (MMDBc0056041)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:14:01 UTC

Update Date

2025-10-07 16:09:31 UTC

Metabolite ID

MMDBc0056041

Metabolite Identification

Common Name

iso-precytochalasin

Description

iso-precytochalasin is a member of the cytochalasin chemical class. There is little literature available on this metabolite, indicating that further research may be needed to fully understand its properties and biological significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222142D          

 41 44  0  0  1  0            999 V2000
    4.0537    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    6.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    6.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    5.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    4.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    3.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.5698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9623    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    2.1901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4493    4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4768    3.2201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7150    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    2.4601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5859    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    1.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2988    3.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    3.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    2.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    1.1099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -0.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -0.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    1.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    3.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  1  0  0  0
 17  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18 13  2  0  0  0  0
 19  3  1  0  0  0  0
 19 15  2  0  0  0  0
 20  4  1  1  0  0  0
 20 19  1  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  6  0  0  0
 24 14  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 28 22  1  0  0  0  0
 28 25  1  0  0  0  0
 28 27  1  1  0  0  0
 29 23  1  0  0  0  0
 29 27  2  0  0  0  0
 30 24  2  0  0  0  0
 31 26  2  0  0  0  0
 32 27  1  0  0  0  0
 33 24  1  0  0  0  0
 33 28  1  0  0  0  0
 34  8  1  0  0  0  0
 35 12  1  0  0  0  0
 36 13  1  0  0  0  0
 17 37  1  6  0  0  0
 20 38  1  6  0  0  0
 22 39  1  6  0  0  0
 23 40  1  1  0  0  0
 25 41  1  6  0  0  0
M  END


  Mrv1652306172222142D          

 41 44  0  0  1  0            999 V2000
    4.0537    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    6.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    6.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    5.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    4.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    3.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.5698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9623    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    2.1901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4493    4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4768    3.2201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7150    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    2.4601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5859    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    1.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2988    3.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    3.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    2.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    1.1099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -0.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -0.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    1.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    3.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  1  0  0  0
 17  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18 13  2  0  0  0  0
 19  3  1  0  0  0  0
 19 15  2  0  0  0  0
 20  4  1  1  0  0  0
 20 19  1  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  6  0  0  0
 24 14  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 28 22  1  0  0  0  0
 28 25  1  0  0  0  0
 28 27  1  1  0  0  0
 29 23  1  0  0  0  0
 29 27  2  0  0  0  0
 30 24  2  0  0  0  0
 31 26  2  0  0  0  0
 32 27  1  0  0  0  0
 33 24  1  0  0  0  0
 33 28  1  0  0  0  0
 34  8  1  0  0  0  0
 35 12  1  0  0  0  0
 36 13  1  0  0  0  0
 17 37  1  6  0  0  0
 20 38  1  6  0  0  0
 22 39  1  6  0  0  0
 23 40  1  1  0  0  0
 25 41  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0056041

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1=C([H])[C@@]2([H])C=C(C)[C@@]([H])(C)[C@@]3([H])[C@]([H])(CC4=CC=CC=C4)N=C(O)[C@@]23OC(=O)C\C([H])=C(C)\C(=O)[C@@]([H])(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H33NO4/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)33-24(30)14-13-18(2)26(17)31/h5-8,10-13,15,17,20,22-23,25H,9,14,16H2,1-4H3,(H,29,32)/b12-8+,18-13+/t17-,20+,22-,23-,25-,28+/m0/s1

> <INCHI_KEY>
WVTWBOYGCFLJLV-JDQBXGEPSA-N

> <FORMULA>
C28H33NO4

> <MOLECULAR_WEIGHT>
447.575

> <EXACT_MASS>
447.240958547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.507897752001824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,13S,13aS,14S,16aR,16bS)-14-benzyl-16-hydroxy-5,7,12,13-tetramethyl-2H,3H,6H,7H,8H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindole-2,6-dione

> <JCHEM_LOGP>
4.230974808850441

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.938687535112015

> <JCHEM_PKA_STRONGEST_BASIC>
4.830187339129384

> <JCHEM_POLAR_SURFACE_AREA>
75.96000000000001

> <JCHEM_REFRACTIVITY>
130.9014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(7S,13S,13aS,14S,16aR,16bS)-14-benzyl-16-hydroxy-5,7,12,13-tetramethyl-3H,7H,8H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindole-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       7.567   0.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.074   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.910   2.072   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.328   5.096   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.327  11.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.787  11.345   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.122  10.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.783   1.568   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.948   0.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.043   9.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.378   8.708   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.328   1.064   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.821   5.096   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.657   6.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.291   1.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.095   7.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.403   1.064   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.530   3.584   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.455   2.576   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.164   4.088   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.839   8.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.164   2.072   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.890   6.011   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.201   5.600   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.291   4.592   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.694   2.576   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.758   4.597   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.455   3.584   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.425   5.880   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       2.037   6.609   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.149   3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.192   3.781   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.910   4.088   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       5.239   2.072   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.037  -0.449   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.276   5.600   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.112  -0.449   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.619   3.584   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.619   2.576   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.646   5.901   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5    6    7                                                       
CONECT    6    5   10                                                       
CONECT    7    5   11                                                       
CONECT    8    9   12   34                                                  
CONECT    9    8   17                                                       
CONECT   10    6   21                                                       
CONECT   11    7   21                                                       
CONECT   12    8   22   35                                                  
CONECT   13   14   18   36                                                  
CONECT   14   13   24                                                       
CONECT   15   19   22                                                       
CONECT   16   21   23                                                       
CONECT   17    1    9   26   37                                             
CONECT   18    2   13   26                                                  
CONECT   19    3   15   20                                                  
CONECT   20    4   19   25   38                                             
CONECT   21   10   11   16                                                  
CONECT   22   12   15   28   39                                             
CONECT   23   16   25   29   40                                             
CONECT   24   14   30   33                                                  
CONECT   25   20   23   28   41                                             
CONECT   26   17   18   31                                                  
CONECT   27   28   29   32                                                  
CONECT   28   22   25   27   33                                             
CONECT   29   23   27                                                       
CONECT   30   24                                                            
CONECT   31   26                                                            
CONECT   32   27                                                            
CONECT   33   24   28                                                       
CONECT   34    8                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   17                                                            
CONECT   38   20                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   25                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

Synonyms

Value	Source
Isoprecytochalasin	ChEBI

Molecular Formula

C₂₈H₃₃NO₄

Average Mass

447.575

Monoisotopic Mass

447.240958547

IUPAC Name

(7S,13S,13aS,14S,16aR,16bS)-14-benzyl-16-hydroxy-5,7,12,13-tetramethyl-2H,3H,6H,7H,8H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindole-2,6-dione

Traditional Name

(7S,13S,13aS,14S,16aR,16bS)-14-benzyl-16-hydroxy-5,7,12,13-tetramethyl-3H,7H,8H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindole-2,6-dione

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])[C@@]2([H])C=C(C)[C@@]([H])(C)[C@@]3([H])[C@]([H])(CC4=CC=CC=C4)N=C(O)[C@@]23OC(=O)C\C([H])=C(C)\C(=O)[C@@]([H])(C)C1

InChI Identifier

InChI=1S/C28H33NO4/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)33-24(30)14-13-18(2)26(17)31/h5-8,10-13,15,17,20,22-23,25H,9,14,16H2,1-4H3,(H,29,32)/b12-8+,18-13+/t17-,20+,22-,23-,25-,28+/m0/s1

InChI Key

WVTWBOYGCFLJLV-JDQBXGEPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Isoindole
Monocyclic benzene moiety
Pyrrolidone
2-pyrrolidone
Benzenoid
Pyrrolidine
Carboxylic acid ester
Ketone
Lactam
Lactone
Secondary carboxylic acid amide
Cyclic ketone
Carboxamide group
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Carboxylic acid derivative
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
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
logP	4.23	ChemAxon
pKa (Strongest Acidic)	1.94	ChemAxon
pKa (Strongest Basic)	4.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.96 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	130.9 m³·mol⁻¹	ChemAxon
Polarizability	49.51 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
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

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	iso-precytochalasin_TMS_1	CC1=C[C@@H]2C=CC[C@H](C)C(=O)/C(C)=C/CC(=O)O[C@]23C(O[Si](C)(C)C)=N[C@@H](CC2=CC=CC=C2)[C@@H]3[C@@H]1C	standard non polar	2025-10-24	1386.45
Gas Chromatography	iso-precytochalasin_TMS_2	CC1=C[C@@H]2C=CCC(C)=C(O[Si](C)(C)C)/C(C)=C/CC(=O)O[C@]23C(O)=N[C@@H](CC2=CC=CC=C2)[C@@H]3[C@@H]1C	standard non polar	2025-10-24	1346.26
Gas Chromatography	iso-precytochalasin_TMS_3	CC1=C[C@@H]2C=CCC(C)=C(O[Si](C)(C)C)/C(C)=C/CC(=O)O[C@]23C(O[Si](C)(C)C)=N[C@@H](CC2=CC=CC=C2)[C@@H]3[C@@H]1C	standard non polar	2025-10-24	2055.89
Gas Chromatography	iso-precytochalasin_TMS_1	CC1=C[C@@H]2C=CC[C@H](C)C(=O)/C(C)=C/CC(=O)O[C@]23C(O[Si](C)(C)C)=N[C@@H](CC2=CC=CC=C2)[C@@H]3[C@@H]1C	standard polar	2025-10-24	2105.31
Gas Chromatography	iso-precytochalasin_TMS_2	CC1=C[C@@H]2C=CCC(C)=C(O[Si](C)(C)C)/C(C)=C/CC(=O)O[C@]23C(O)=N[C@@H](CC2=CC=CC=C2)[C@@H]3[C@@H]1C	standard polar	2025-10-24	2394.02
Gas Chromatography	iso-precytochalasin_TMS_3	CC1=C[C@@H]2C=CCC(C)=C(O[Si](C)(C)C)/C(C)=C/CC(=O)O[C@]23C(O[Si](C)(C)C)=N[C@@H](CC2=CC=CC=C2)[C@@H]3[C@@H]1C	standard polar	2025-10-24	2691.39

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

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

30908627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73443132

PDB ID

Not Available

ChEBI ID

87838

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for iso-precytochalasin (MMDBc0056041)

MOL for #<Metabolite:0x00007fadd5b69560>

3D MOL for #<Metabolite:0x00007fadd5b69560>

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3D-SDF for #<Metabolite:0x00007fadd5b69560>

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3D PDB for #<Metabolite:0x00007fadd5b69560>

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Structure for #<Metabolite:0x00007fadd5b69560>

3D Structure for #<Metabolite:0x00007fadd5b69560>