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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:20:38 UTC

Update Date

2022-03-07 02:54:29 UTC

HMDB ID

HMDB0035366

Secondary Accession Numbers

HMDB35366

Metabolite Identification

Common Name

Cytochalasin Opho

Description

Cytochalasin Opho belongs to the class of organic compounds known as cytochalasans. These are fungal metabolites structurally characterized by the presence of an isoindolone nucleus fused to a macrocyclic ring, which can either a lactone, as in cytochalasin B, a carbonate, as in cytochalasin E, or a carbocycle, as in cytochalasin D, H, and K. Based on a literature review very few articles have been published on Cytochalasin Opho.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241219182D          

 33 36  0  0  0  0            999 V2000
   -0.7796    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0035366
     RDKit          3D
Cytochalasin Opho
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M  END


  Mrv0541 02241219182D          

 33 36  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035366

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C\C=C\C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C23C(O)\C=C/C(C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17,21-25,30-31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13-

> <INCHI_KEY>
UMHVFKLUODBPSC-JUDANRDHSA-N

> <FORMULA>
C28H37NO4

> <MOLECULAR_WEIGHT>
451.5977

> <EXACT_MASS>
451.272258677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.952878371905406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-benzyl-6,12,15-trihydroxy-4,5,10,12-tetramethyl-1H,2H,3H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-1-one

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.8279321036666656

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.196377904959956

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.698671292565109

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48765804559403725

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
132.61210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-benzyl-6,12,15-trihydroxy-4,5,10,12-tetramethyl-2H,3H,6H,6aH,9H,10H,11H,15H,15bH-cycloundeca[e]isoindol-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035366
     RDKit          3D
Cytochalasin Opho
 70 73  0  0  0  0  0  0  0  0999 V2000
    1.3036   -4.2043   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -2.8415   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -2.0030    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968   -2.5330    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661   -0.6187    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -0.2414    1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    1.0323    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    1.1735    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    1.7380   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    1.8722   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    1.4332   -1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614    0.8631   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    0.7395    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -0.1625    2.8369 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -0.4607    2.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.6735    3.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -0.4752    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    0.9093    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    0.7682   -0.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    1.5829    1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    2.2332    1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    2.3603    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    3.1090   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    3.3739    1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620    1.2318    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    0.5066   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770    0.5342   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -0.9589   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105   -1.3667    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -1.6247    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -1.6414    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -2.2759   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -1.4564   -1.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -4.1346   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -4.7923   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -4.7491   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -3.0061    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637   -1.7870    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -3.3671   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    0.0698   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -1.0429    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    1.0554    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    1.9502    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    2.1116   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    2.3182   -2.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    1.5440   -2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899    0.5177   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534    0.2811    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    0.0791    3.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    1.4986    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800    1.2082   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    1.5094    2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    2.6824    2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    2.7071   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    4.1519   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    3.4194   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297    2.9719    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366    1.4211    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    0.4913    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    0.9447   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0967   -0.3076   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753    0.3656   -2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9872    1.4938   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -1.1458   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907   -1.5548   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -1.4558    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -1.8960    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -2.4580    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -3.1335   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -1.8852   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 17  5  1  0
 13  8  1  0
 31 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.455   0.382   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.988   0.076   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.602  -1.302   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.375  -2.376   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.996  -1.763   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.384  -3.142   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.842  -4.521   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.230  -5.900   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.455  -6.054   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.221  -4.827   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.600  -4.214   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.600  -2.681   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.834  -1.302   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.301  -1.302   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.078  -0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.688   0.841   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.078   2.220   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.455   1.915   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.682   2.834   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.528   4.367   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.907   5.287   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.754   6.818   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.221   7.585   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.996   6.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.149   4.980   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.133  -1.763   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.213   1.148   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.914  -7.585   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.133  -3.907   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.988  -3.755   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.221   1.148   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.301  -2.835   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.213  -5.747   0.000  0.00  0.00           O+0
CONECT    1    2   15   18                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   29   33                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15    1    5   14   16                                             
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18    1   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   20   24                                                       
CONECT   26    3                                                            
CONECT   27    2                                                            
CONECT   28    9                                                            
CONECT   29   11                                                            
CONECT   30    4                                                            
CONECT   31   16                                                            
CONECT   32   14                                                            
CONECT   33   11                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0035366
HETATM    1  C1  UNL     1       1.304  -4.204  -0.872  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.942  -2.841  -0.450  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.798  -2.003   0.102  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.197  -2.533   0.281  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.466  -0.619   0.536  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.411  -0.241   1.616  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.154   1.032   1.486  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.024   1.173   0.311  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.576   1.738  -0.858  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.392   1.872  -1.976  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.683   1.433  -1.925  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.161   0.863  -0.768  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.333   0.740   0.332  1.00  0.00           C  
HETATM   14  N1  UNL     1       1.626  -0.162   2.837  1.00  0.00           N  
HETATM   15  C14 UNL     1       0.270  -0.461   2.555  1.00  0.00           C  
HETATM   16  O1  UNL     1      -0.593  -0.673   3.436  1.00  0.00           O  
HETATM   17  C15 UNL     1       0.067  -0.475   1.082  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.491   0.909   0.707  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.971   0.768  -0.507  1.00  0.00           O  
HETATM   20  C17 UNL     1      -1.076   1.583   1.814  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.185   2.233   1.837  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.032   2.360   0.630  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.465   3.109  -0.500  1.00  0.00           C  
HETATM   24  O3  UNL     1      -3.980   3.374   1.117  1.00  0.00           O  
HETATM   25  C21 UNL     1      -3.962   1.232   0.430  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.071   0.507  -0.854  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.477   0.534  -1.433  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.704  -0.959  -0.760  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.310  -1.367   0.606  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.170  -1.625   1.150  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.785  -1.641   0.708  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.466  -2.276  -0.610  1.00  0.00           C  
HETATM   33  O4  UNL     1      -0.328  -1.456  -1.698  1.00  0.00           O  
HETATM   34  H1  UNL     1       1.917  -4.135  -1.790  1.00  0.00           H  
HETATM   35  H2  UNL     1       1.811  -4.792  -0.084  1.00  0.00           H  
HETATM   36  H3  UNL     1       0.358  -4.749  -1.100  1.00  0.00           H  
HETATM   37  H4  UNL     1       3.228  -3.006   1.274  1.00  0.00           H  
HETATM   38  H5  UNL     1       3.964  -1.787   0.087  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.398  -3.367  -0.454  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.579   0.070  -0.322  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.184  -1.043   1.818  1.00  0.00           H  
HETATM   42  H9  UNL     1       3.859   1.055   2.377  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.534   1.950   1.669  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.573   2.112  -0.967  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.041   2.318  -2.903  1.00  0.00           H  
HETATM   46  H13 UNL     1       6.321   1.544  -2.816  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.190   0.518  -0.739  1.00  0.00           H  
HETATM   48  H15 UNL     1       5.753   0.281   1.230  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.031   0.079   3.761  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.498   1.499   0.522  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.480   1.208  -1.276  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.444   1.509   2.747  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.449   2.682   2.830  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.547   2.707  -1.512  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.895   4.152  -0.680  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.410   3.419  -0.214  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.330   2.972   1.951  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.037   1.421   0.750  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.688   0.491   1.251  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.457   0.945  -1.665  1.00  0.00           H  
HETATM   61  H28 UNL     1      -6.097  -0.308  -1.010  1.00  0.00           H  
HETATM   62  H29 UNL     1      -5.475   0.366  -2.533  1.00  0.00           H  
HETATM   63  H30 UNL     1      -5.987   1.494  -1.227  1.00  0.00           H  
HETATM   64  H31 UNL     1      -2.957  -1.146  -1.544  1.00  0.00           H  
HETATM   65  H32 UNL     1      -4.591  -1.555  -1.071  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.225  -1.456   1.256  1.00  0.00           H  
HETATM   67  H34 UNL     1      -2.269  -1.896   2.253  1.00  0.00           H  
HETATM   68  H35 UNL     1      -0.308  -2.458   1.401  1.00  0.00           H  
HETATM   69  H36 UNL     1      -1.123  -3.134  -0.750  1.00  0.00           H  
HETATM   70  H37 UNL     1      -0.807  -1.885  -2.468  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   32
CONECT    3    4    5
CONECT    4   37   38   39
CONECT    5    6   17   40
CONECT    6    7   14   41
CONECT    7    8   42   43
CONECT    8    9    9   13
CONECT    9   10   44
CONECT   10   11   11   45
CONECT   11   12   46
CONECT   12   13   13   47
CONECT   13   48
CONECT   14   15   49
CONECT   15   16   16   17
CONECT   17   18   31
CONECT   18   19   20   50
CONECT   19   51
CONECT   20   21   21   52
CONECT   21   22   53
CONECT   22   23   24   25
CONECT   23   54   55   56
CONECT   24   57
CONECT   25   26   58   59
CONECT   26   27   28   60
CONECT   27   61   62   63
CONECT   28   29   64   65
CONECT   29   30   30   66
CONECT   30   31   67
CONECT   31   32   68
CONECT   32   33   69
CONECT   33   70
END

HMDB0035366
     RDKit          3D
Cytochalasin Opho
 70 73  0  0  0  0  0  0  0  0999 V2000
    1.3036   -4.2043   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -2.8415   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -2.0030    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968   -2.5330    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661   -0.6187    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -0.2414    1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    1.0323    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    1.1735    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    1.7380   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    1.8722   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    1.4332   -1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614    0.8631   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    0.7395    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -0.1625    2.8369 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -0.4607    2.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.6735    3.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -0.4752    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    0.9093    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    0.7682   -0.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    1.5829    1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    2.2332    1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    2.3603    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    3.1090   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    3.3739    1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620    1.2318    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    0.5066   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770    0.5342   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -0.9589   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105   -1.3667    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -1.6247    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -1.6414    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -2.2759   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -1.4564   -1.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -4.1346   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -4.7923   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -4.7491   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -3.0061    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637   -1.7870    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -3.3671   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    0.0698   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -1.0429    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    1.0554    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    1.9502    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    2.1116   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    2.3182   -2.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    1.5440   -2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899    0.5177   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534    0.2811    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    0.0791    3.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    1.4986    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800    1.2082   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    1.5094    2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    2.6824    2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    2.7071   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    4.1519   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    3.4194   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297    2.9719    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366    1.4211    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    0.4913    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    0.9447   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0967   -0.3076   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753    0.3656   -2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9872    1.4938   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -1.1458   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907   -1.5548   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -1.4558    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -1.8960    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -2.4580    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -3.1335   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -1.8852   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 17  5  1  0
 13  8  1  0
 31 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₇NO₄

Average Molecular Weight

451.5977

Monoisotopic Molecular Weight

451.272258677

IUPAC Name

3-benzyl-6,12,15-trihydroxy-4,5,10,12-tetramethyl-1H,2H,3H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-1-one

Traditional Name

3-benzyl-6,12,15-trihydroxy-4,5,10,12-tetramethyl-2H,3H,6H,6aH,9H,10H,11H,15H,15bH-cycloundeca[e]isoindol-1-one

CAS Registry Number

108050-26-6

SMILES

CC1C\C=C\C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C23C(O)\C=C/C(C)(O)C1

InChI Identifier

InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17,21-25,30-31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13-

InChI Key

UMHVFKLUODBPSC-JUDANRDHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cytochalasans. These are fungal metabolites structurally characterized by the presence of an isoindolone nucleus fused to a macrocyclic ring, which can either a lactone, as in cytochalasin B, a carbonate, as in cytochalasin E, or a carbocycle, as in cytochalasin D, H, and K.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Cytochalasans

Sub Class

Not Available

Direct Parent

Cytochalasans

Alternative Parents

Substituents

Carbocyclic cytochalasan skeleton
Cytochalasan
Isoindolone
Isoindoline
Isoindole
Isoindole or derivatives
Monocyclic benzene moiety
Pyrrolidone
2-pyrrolidone
Benzenoid
Tertiary alcohol
Pyrrolidine
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Lactam
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035366)

Cellular substructure

Membrane (HMDB: HMDB0035366)

Source

Exogenous

Food

Food (HMDB: HMDB0035366)

Not Available

Nutrient (HMDB: HMDB0035366)

Environmental role

Environmental contaminant (HMDB: HMDB0035366)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187 - 188 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	3.12	ALOGPS
logP	2.83	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.7	ChemAxon
pKa (Strongest Basic)	-0.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	132.61 m³·mol⁻¹	ChemAxon
Polarizability	50.95 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	206.214	31661259
DarkChem	[M-H]-	200.158	31661259
DeepCCS	[M-2H]-	247.193	30932474
DeepCCS	[M+Na]+	222.758	30932474
AllCCS	[M+H]+	213.3	32859911
AllCCS	[M+H-H2O]+	211.1	32859911
AllCCS	[M+NH4]+	215.4	32859911
AllCCS	[M+Na]+	216.0	32859911
AllCCS	[M-H]-	213.6	32859911
AllCCS	[M+Na-2H]-	215.1	32859911
AllCCS	[M+HCOO]-	217.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cytochalasin Opho	CC1C\C=C\C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C23C(O)\C=C/C(C)(O)C1	4630.6	Standard polar	33892256
Cytochalasin Opho	CC1C\C=C\C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C23C(O)\C=C/C(C)(O)C1	3420.9	Standard non polar	33892256
Cytochalasin Opho	CC1C\C=C\C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C23C(O)\C=C/C(C)(O)C1	3598.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cytochalasin Opho,1TMS,isomer #1	CC1=C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(O)/C=C\C(C)(O)CC(C)C/C=C/C3C1O[Si](C)(C)C	3663.5	Semi standard non polar	33892256
Cytochalasin Opho,1TMS,isomer #2	CC1=C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(O[Si](C)(C)C)/C=C\C(C)(O)CC(C)C/C=C/C3C1O	3688.1	Semi standard non polar	33892256
Cytochalasin Opho,1TMS,isomer #3	CC1=C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(O)/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C3C1O	3724.0	Semi standard non polar	33892256
Cytochalasin Opho,1TMS,isomer #4	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(O)/C=C\C(C)(O)CC(C)C/C=C/C3C1O	3578.8	Semi standard non polar	33892256
Cytochalasin Opho,2TMS,isomer #1	CC1=C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(O[Si](C)(C)C)/C=C\C(C)(O)CC(C)C/C=C/C3C1O[Si](C)(C)C	3538.1	Semi standard non polar	33892256
Cytochalasin Opho,2TMS,isomer #2	CC1=C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(O)/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C3C1O[Si](C)(C)C	3582.8	Semi standard non polar	33892256
Cytochalasin Opho,2TMS,isomer #3	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(O)/C=C\C(C)(O)CC(C)C/C=C/C3C1O[Si](C)(C)C	3488.4	Semi standard non polar	33892256
Cytochalasin Opho,2TMS,isomer #4	CC1=C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(O[Si](C)(C)C)/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C3C1O	3588.1	Semi standard non polar	33892256
Cytochalasin Opho,2TMS,isomer #5	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(O[Si](C)(C)C)/C=C\C(C)(O)CC(C)C/C=C/C3C1O	3520.7	Semi standard non polar	33892256
Cytochalasin Opho,2TMS,isomer #6	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(O)/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C3C1O	3546.7	Semi standard non polar	33892256
Cytochalasin Opho,3TMS,isomer #1	CC1=C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(O[Si](C)(C)C)/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C3C1O[Si](C)(C)C	3482.5	Semi standard non polar	33892256
Cytochalasin Opho,3TMS,isomer #2	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(O[Si](C)(C)C)/C=C\C(C)(O)CC(C)C/C=C/C3C1O[Si](C)(C)C	3444.8	Semi standard non polar	33892256
Cytochalasin Opho,3TMS,isomer #3	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(O)/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C3C1O[Si](C)(C)C	3447.8	Semi standard non polar	33892256
Cytochalasin Opho,3TMS,isomer #4	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(O[Si](C)(C)C)/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C3C1O	3469.9	Semi standard non polar	33892256
Cytochalasin Opho,4TMS,isomer #1	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(O[Si](C)(C)C)/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C3C1O[Si](C)(C)C	3434.8	Semi standard non polar	33892256
Cytochalasin Opho,4TMS,isomer #1	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(O[Si](C)(C)C)/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C3C1O[Si](C)(C)C	3454.8	Standard non polar	33892256
Cytochalasin Opho,1TBDMS,isomer #1	CC1=C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(O)/C=C\C(C)(O)CC(C)C/C=C/C3C1O[Si](C)(C)C(C)(C)C	3890.6	Semi standard non polar	33892256
Cytochalasin Opho,1TBDMS,isomer #2	CC1=C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(O[Si](C)(C)C(C)(C)C)/C=C\C(C)(O)CC(C)C/C=C/C3C1O	3902.9	Semi standard non polar	33892256
Cytochalasin Opho,1TBDMS,isomer #3	CC1=C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(O)/C=C\C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C/C=C/C3C1O	3959.1	Semi standard non polar	33892256
Cytochalasin Opho,1TBDMS,isomer #4	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(O)/C=C\C(C)(O)CC(C)C/C=C/C3C1O	3821.6	Semi standard non polar	33892256
Cytochalasin Opho,2TBDMS,isomer #1	CC1=C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(O[Si](C)(C)C(C)(C)C)/C=C\C(C)(O)CC(C)C/C=C/C3C1O[Si](C)(C)C(C)(C)C	3964.4	Semi standard non polar	33892256
Cytochalasin Opho,2TBDMS,isomer #2	CC1=C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(O)/C=C\C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C/C=C/C3C1O[Si](C)(C)C(C)(C)C	4022.0	Semi standard non polar	33892256
Cytochalasin Opho,2TBDMS,isomer #3	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(O)/C=C\C(C)(O)CC(C)C/C=C/C3C1O[Si](C)(C)C(C)(C)C	3919.2	Semi standard non polar	33892256
Cytochalasin Opho,2TBDMS,isomer #4	CC1=C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(O[Si](C)(C)C(C)(C)C)/C=C\C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C/C=C/C3C1O	4038.5	Semi standard non polar	33892256
Cytochalasin Opho,2TBDMS,isomer #5	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(O[Si](C)(C)C(C)(C)C)/C=C\C(C)(O)CC(C)C/C=C/C3C1O	3960.6	Semi standard non polar	33892256
Cytochalasin Opho,2TBDMS,isomer #6	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(O)/C=C\C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C/C=C/C3C1O	4008.3	Semi standard non polar	33892256
Cytochalasin Opho,3TBDMS,isomer #1	CC1=C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(O[Si](C)(C)C(C)(C)C)/C=C\C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C/C=C/C3C1O[Si](C)(C)C(C)(C)C	4119.6	Semi standard non polar	33892256
Cytochalasin Opho,3TBDMS,isomer #2	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(O[Si](C)(C)C(C)(C)C)/C=C\C(C)(O)CC(C)C/C=C/C3C1O[Si](C)(C)C(C)(C)C	4080.6	Semi standard non polar	33892256
Cytochalasin Opho,3TBDMS,isomer #3	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(O)/C=C\C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C/C=C/C3C1O[Si](C)(C)C(C)(C)C	4102.9	Semi standard non polar	33892256
Cytochalasin Opho,3TBDMS,isomer #4	CC1=C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(O[Si](C)(C)C(C)(C)C)/C=C\C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C/C=C/C3C1O	4128.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cytochalasin Opho GC-MS (Non-derivatized) - 70eV, Positive	splash10-001u-6106900000-e8be727ce773a090e1e6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytochalasin Opho GC-MS (3 TMS) - 70eV, Positive	splash10-0ufr-9000058000-fb48ae281c3f38af7573	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytochalasin Opho GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Opho 10V, Positive-QTOF	splash10-00lr-0000900000-0c1c31078df97cdd3bcd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Opho 20V, Positive-QTOF	splash10-0159-1003900000-ed9e673f37f49d775344	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Opho 40V, Positive-QTOF	splash10-0ktf-9803100000-1e05a140d608acd0eb85	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Opho 10V, Negative-QTOF	splash10-0udi-0000900000-18cd4bde26774045bec6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Opho 20V, Negative-QTOF	splash10-0f89-0002900000-1212eba7380cc245c7ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Opho 40V, Negative-QTOF	splash10-0006-9023100000-4d564ef3e4d3057de571	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Opho 10V, Negative-QTOF	splash10-0udi-0000900000-63c7d2587ab33f731cab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Opho 20V, Negative-QTOF	splash10-0udi-0000900000-1490130e0cb5aed0f31b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Opho 40V, Negative-QTOF	splash10-00kg-4004900000-8e3ece949c94684a155c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Opho 10V, Positive-QTOF	splash10-0ue9-0000900000-7c0492428ce5b962ce86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Opho 20V, Positive-QTOF	splash10-001i-0001900000-c010c5b441ff3d1244a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Opho 40V, Positive-QTOF	splash10-0gi3-2209300000-e2981ba1bba8c6cf65f0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014039

KNApSAcK ID

C00011340

Chemspider ID

35013910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751724

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cytochalasin Opho (HMDB0035366)

MOL for HMDB0035366 (Cytochalasin Opho)

3D MOL for HMDB0035366 (Cytochalasin Opho)

3D SDF for HMDB0035366 (Cytochalasin Opho)

3D-SDF for HMDB0035366 (Cytochalasin Opho)

PDB for HMDB0035366 (Cytochalasin Opho)

3D PDB for HMDB0035366 (Cytochalasin Opho)

SMILES for HMDB0035366 (Cytochalasin Opho)

INCHI for HMDB0035366 (Cytochalasin Opho)

Structure for HMDB0035366 (Cytochalasin Opho)

3D Structure for HMDB0035366 (Cytochalasin Opho)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra