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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:20:43 UTC

Update Date

2022-03-07 02:54:29 UTC

HMDB ID

HMDB0035367

Secondary Accession Numbers

HMDB35367

Metabolite Identification

Common Name

Cytochalasin Npho

Description

Cytochalasin Npho 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 Npho.

Structure

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


  Mrv0541 02241220062D          

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M  END

HMDB0035367
     RDKit          3D
Cytochalasin Npho
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M  END


  Mrv0541 02241220062D          

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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035367

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18,23-27,33,35H,10,16-17H2,1-5H3,(H,31,34)/b13-9+,15-14-

> <INCHI_KEY>
WFSYATBEJTUDQA-WISUYLHISA-N

> <FORMULA>
C30H39NO5

> <MOLECULAR_WEIGHT>
493.6344

> <EXACT_MASS>
493.282823363

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.05341401547679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.2690575139999987

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.448961796270929

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.916494363588797

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5273856629872945

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
141.76360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035367
     RDKit          3D
Cytochalasin Npho
 75 78  0  0  0  0  0  0  0  0999 V2000
    0.6807    2.2298    3.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    1.3536    2.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    0.7486    3.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    1.2110    1.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    0.4236    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    1.0835   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.7419   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462    1.9155   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    3.1506   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    2.3717    1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    0.8517    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790   -0.0030   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492    0.6591   -2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -1.1475   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -1.7455    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -2.0754    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -2.0030   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -2.1511   -1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -3.1406   -2.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -2.6616   -1.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -3.8807   -2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -1.8998   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -2.3105   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -0.6585   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -0.4243    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    0.8800   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    1.2161    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736    0.7586    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673    1.0692    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530    1.8016    2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073    2.2477    2.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    1.9436    1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -0.4175    1.5620 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -1.1419    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -1.8892    2.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -0.8501    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600    2.6759    4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997    3.0459    2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    1.5887    3.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -0.0075    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766    1.0518   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    2.1806   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    3.2092    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621    3.0791   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    4.0208   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    2.2442    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361    0.1425    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614    1.3378    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126   -0.5306   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    1.0058   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    1.4228   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5770   -0.1271   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -0.8413   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -1.9259   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703   -1.9077    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -2.5030    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -2.9181    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978   -1.2088   -2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -3.7763   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -4.4382   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -4.5572   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -3.6644   -3.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.4461   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -2.9239   -2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -2.9665   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    0.1354   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -1.2056    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    1.6634   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    0.8354   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    0.1870   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6287    0.7065    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415    2.0246    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372    2.8203    3.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407    2.2746    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    0.0391    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  5  1  0
 36 17  1  0
 36 24  1  0
 32 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  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      -1.490   0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.029   0.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.605  -1.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.355  -2.211   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.913  -1.731   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.336  -3.077   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.913  -4.423   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.240  -5.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.394  -5.961   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.163  -4.711   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.509  -4.038   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.509  -2.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.740  -1.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.201  -1.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.144  -0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.721   0.865   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.049   2.307   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.490   1.923   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.644   2.885   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.547   4.327   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.798   5.289   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.605   6.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.259   7.404   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.009   6.539   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.105   5.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.298  -2.692   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.451  -2.115   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.221  -3.461   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.048  -1.731   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.183   1.154   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.875  -7.404   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.048  -3.750   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.933  -3.653   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.259   1.154   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.087  -5.480   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.798  -1.345   0.000  0.00  0.00           C+0
CONECT    1    2   15   18                                                  
CONECT    2    1    3   30                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   32   35                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15    1    5   14   16                                             
CONECT   16   15   17   34                                                  
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   14   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27                                                            
CONECT   29    3                                                            
CONECT   30    2                                                            
CONECT   31    9                                                            
CONECT   32   11                                                            
CONECT   33    4                                                            
CONECT   34   16                                                            
CONECT   35   11                                                            
CONECT   36   27                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0035367
HETATM    1  C1  UNL     1       0.681   2.230   3.496  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.192   1.354   2.679  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.125   0.749   3.212  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.026   1.211   1.351  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.707   0.424   0.423  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.082   1.083  -0.803  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.211   1.742  -0.980  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.246   1.916  -0.003  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.069   3.151  -0.487  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.825   2.372   1.269  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.232   0.852   0.238  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.679  -0.003  -0.881  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.049   0.659  -2.153  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.715  -1.147  -1.184  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.227  -1.745   0.092  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.026  -2.075   0.438  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.743  -2.003  -0.235  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.688  -2.151  -1.710  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.522  -3.141  -2.207  1.00  0.00           O  
HETATM   20  C16 UNL     1       0.726  -2.662  -1.975  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.998  -3.881  -2.753  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.671  -1.900  -1.438  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.105  -2.310  -1.636  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.331  -0.658  -0.667  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.521  -0.424   0.260  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.165   0.880  -0.135  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.329   1.216   0.687  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.574   0.759   0.248  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.667   1.069   1.012  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.553   1.802   2.166  1.00  0.00           C  
HETATM   31  C27 UNL     1       5.307   2.248   2.586  1.00  0.00           C  
HETATM   32  C28 UNL     1       4.207   1.944   1.831  1.00  0.00           C  
HETATM   33  N1  UNL     1       1.958  -0.417   1.562  1.00  0.00           N  
HETATM   34  C29 UNL     1       0.754  -1.142   1.522  1.00  0.00           C  
HETATM   35  O5  UNL     1       0.225  -1.889   2.372  1.00  0.00           O  
HETATM   36  C30 UNL     1       0.149  -0.850   0.178  1.00  0.00           C  
HETATM   37  H1  UNL     1       0.060   2.676   4.322  1.00  0.00           H  
HETATM   38  H2  UNL     1       1.100   3.046   2.888  1.00  0.00           H  
HETATM   39  H3  UNL     1       1.438   1.589   3.982  1.00  0.00           H  
HETATM   40  H4  UNL     1      -1.544  -0.008   0.991  1.00  0.00           H  
HETATM   41  H5  UNL     1      -0.377   1.052  -1.676  1.00  0.00           H  
HETATM   42  H6  UNL     1      -2.314   2.181  -2.002  1.00  0.00           H  
HETATM   43  H7  UNL     1      -5.001   3.209   0.071  1.00  0.00           H  
HETATM   44  H8  UNL     1      -4.162   3.079  -1.587  1.00  0.00           H  
HETATM   45  H9  UNL     1      -3.379   4.021  -0.317  1.00  0.00           H  
HETATM   46  H10 UNL     1      -3.534   2.244   1.922  1.00  0.00           H  
HETATM   47  H11 UNL     1      -3.936   0.142   1.070  1.00  0.00           H  
HETATM   48  H12 UNL     1      -5.161   1.338   0.670  1.00  0.00           H  
HETATM   49  H13 UNL     1      -5.613  -0.531  -0.510  1.00  0.00           H  
HETATM   50  H14 UNL     1      -4.236   1.006  -2.788  1.00  0.00           H  
HETATM   51  H15 UNL     1      -5.838   1.423  -1.982  1.00  0.00           H  
HETATM   52  H16 UNL     1      -5.577  -0.127  -2.776  1.00  0.00           H  
HETATM   53  H17 UNL     1      -2.953  -0.841  -1.884  1.00  0.00           H  
HETATM   54  H18 UNL     1      -4.327  -1.926  -1.690  1.00  0.00           H  
HETATM   55  H19 UNL     1      -4.070  -1.908   0.813  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.939  -2.503   1.483  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.151  -2.918   0.158  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.698  -1.209  -2.294  1.00  0.00           H  
HETATM   59  H23 UNL     1      -1.682  -3.776  -1.465  1.00  0.00           H  
HETATM   60  H24 UNL     1       0.022  -4.438  -2.833  1.00  0.00           H  
HETATM   61  H25 UNL     1       1.695  -4.557  -2.229  1.00  0.00           H  
HETATM   62  H26 UNL     1       1.297  -3.664  -3.796  1.00  0.00           H  
HETATM   63  H27 UNL     1       3.772  -1.446  -1.820  1.00  0.00           H  
HETATM   64  H28 UNL     1       3.163  -2.924  -2.579  1.00  0.00           H  
HETATM   65  H29 UNL     1       3.450  -2.966  -0.809  1.00  0.00           H  
HETATM   66  H30 UNL     1       1.301   0.135  -1.436  1.00  0.00           H  
HETATM   67  H31 UNL     1       3.281  -1.206   0.202  1.00  0.00           H  
HETATM   68  H32 UNL     1       2.366   1.663  -0.028  1.00  0.00           H  
HETATM   69  H33 UNL     1       3.384   0.835  -1.215  1.00  0.00           H  
HETATM   70  H34 UNL     1       5.643   0.187  -0.657  1.00  0.00           H  
HETATM   71  H35 UNL     1       7.629   0.706   0.658  1.00  0.00           H  
HETATM   72  H36 UNL     1       7.442   2.025   2.739  1.00  0.00           H  
HETATM   73  H37 UNL     1       5.237   2.820   3.492  1.00  0.00           H  
HETATM   74  H38 UNL     1       3.241   2.275   2.132  1.00  0.00           H  
HETATM   75  H39 UNL     1       2.365   0.039   2.406  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   36   40
CONECT    6    7    7   41
CONECT    7    8   42
CONECT    8    9   10   11
CONECT    9   43   44   45
CONECT   10   46
CONECT   11   12   47   48
CONECT   12   13   14   49
CONECT   13   50   51   52
CONECT   14   15   53   54
CONECT   15   16   16   55
CONECT   16   17   56
CONECT   17   18   36   57
CONECT   18   19   20   58
CONECT   19   59
CONECT   20   21   22   22
CONECT   21   60   61   62
CONECT   22   23   24
CONECT   23   63   64   65
CONECT   24   25   36   66
CONECT   25   26   33   67
CONECT   26   27   68   69
CONECT   27   28   28   32
CONECT   28   29   70
CONECT   29   30   30   71
CONECT   30   31   72
CONECT   31   32   32   73
CONECT   32   74
CONECT   33   34   75
CONECT   34   35   35   36
END

HMDB0035367
     RDKit          3D
Cytochalasin Npho
 75 78  0  0  0  0  0  0  0  0999 V2000
    0.6807    2.2298    3.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    1.3536    2.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    0.7486    3.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    1.2110    1.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    0.4236    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    1.0835   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.7419   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462    1.9155   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    3.1506   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    2.3717    1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    0.8517    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790   -0.0030   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492    0.6591   -2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -1.1475   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -1.7455    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -2.0754    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -2.0030   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -2.1511   -1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -3.1406   -2.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -2.6616   -1.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -3.8807   -2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -1.8998   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -2.3105   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -0.6585   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -0.4243    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    0.8800   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    1.2161    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736    0.7586    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673    1.0692    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530    1.8016    2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073    2.2477    2.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    1.9436    1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -0.4175    1.5620 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -1.1419    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -1.8892    2.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -0.8501    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600    2.6759    4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997    3.0459    2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    1.5887    3.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -0.0075    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766    1.0518   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    2.1806   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    3.2092    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621    3.0791   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    4.0208   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    2.2442    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361    0.1425    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614    1.3378    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126   -0.5306   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    1.0058   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    1.4228   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5770   -0.1271   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -0.8413   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -1.9259   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703   -1.9077    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -2.5030    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -2.9181    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978   -1.2088   -2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -3.7763   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -4.4382   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -4.5572   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -3.6644   -3.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.4461   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -2.9239   -2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -2.9665   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    0.1354   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -1.2056    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    1.6634   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    0.8354   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    0.1870   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6287    0.7065    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415    2.0246    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372    2.8203    3.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407    2.2746    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    0.0391    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  5  1  0
 36 17  1  0
 36 24  1  0
 32 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cytochalasin n?	HMDB
3-Benzyl-1,6,12-trihydroxy-4,5,10,12-tetramethyl-3H,6H,6ah,9H,10H,11H,12H,15H,15BH-cycloundeca[e]isoindol-15-yl acetic acid	Generator

Chemical Formula

C₃₀H₃₉NO₅

Average Molecular Weight

493.6344

Monoisotopic Molecular Weight

493.282823363

IUPAC Name

3-benzyl-6,12-dihydroxy-4,5,10,12-tetramethyl-1-oxo-1H,2H,3H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

Traditional Name

3-benzyl-6,12-dihydroxy-4,5,10,12-tetramethyl-1-oxo-2H,3H,6H,6aH,9H,10H,11H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

CAS Registry Number

108050-28-8

SMILES

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

InChI Identifier

InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18,23-27,33,35H,10,16-17H2,1-5H3,(H,31,34)/b13-9+,15-14-

InChI Key

WFSYATBEJTUDQA-WISUYLHISA-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
Benzenoid
Pyrrolidone
2-pyrrolidone
Pyrrolidine
Tertiary alcohol
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035367)

Cellular substructure

Membrane (HMDB: HMDB0035367)

Source

Exogenous

Food

Food (HMDB: HMDB0035367)

Not Available

Nutrient (HMDB: HMDB0035367)

Environmental role

Environmental contaminant (HMDB: HMDB0035367)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	253 - 254 °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	0.0034 g/L	ALOGPS
logP	3.66	ALOGPS
logP	3.27	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.92	ChemAxon
pKa (Strongest Basic)	-0.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	141.76 m³·mol⁻¹	ChemAxon
Polarizability	55.05 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]+	218.552	31661259
DarkChem	[M-H]-	205.671	31661259
DeepCCS	[M-2H]-	260.168	30932474
DeepCCS	[M+Na]+	235.731	30932474
AllCCS	[M+H]+	221.0	32859911
AllCCS	[M+H-H2O]+	219.0	32859911
AllCCS	[M+NH4]+	222.8	32859911
AllCCS	[M+Na]+	223.3	32859911
AllCCS	[M-H]-	221.8	32859911
AllCCS	[M+Na-2H]-	223.7	32859911
AllCCS	[M+HCOO]-	226.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cytochalasin Npho	CC1C\C=C\C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C23C(OC(C)=O)\C=C/C(C)(O)C1	4674.0	Standard polar	33892256
Cytochalasin Npho	CC1C\C=C\C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C23C(OC(C)=O)\C=C/C(C)(O)C1	3542.6	Standard non polar	33892256
Cytochalasin Npho	CC1C\C=C\C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C23C(OC(C)=O)\C=C/C(C)(O)C1	3620.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cytochalasin Npho,1TMS,isomer #1	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O[Si](C)(C)C)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	3643.5	Semi standard non polar	33892256
Cytochalasin Npho,1TMS,isomer #2	CC(=O)OC1/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	3704.1	Semi standard non polar	33892256
Cytochalasin Npho,1TMS,isomer #3	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C)C(=O)C123	3606.6	Semi standard non polar	33892256
Cytochalasin Npho,2TMS,isomer #1	CC(=O)OC1/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C2C(O[Si](C)(C)C)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	3590.3	Semi standard non polar	33892256
Cytochalasin Npho,2TMS,isomer #2	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O[Si](C)(C)C)C(C)=C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C)C(=O)C123	3537.0	Semi standard non polar	33892256
Cytochalasin Npho,2TMS,isomer #3	CC(=O)OC1/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C)C(=O)C123	3568.6	Semi standard non polar	33892256
Cytochalasin Npho,3TMS,isomer #1	CC(=O)OC1/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C2C(O[Si](C)(C)C)C(C)=C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C)C(=O)C123	3530.7	Semi standard non polar	33892256
Cytochalasin Npho,3TMS,isomer #1	CC(=O)OC1/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C2C(O[Si](C)(C)C)C(C)=C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C)C(=O)C123	3520.7	Standard non polar	33892256
Cytochalasin Npho,1TBDMS,isomer #1	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O[Si](C)(C)C(C)(C)C)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	3864.8	Semi standard non polar	33892256
Cytochalasin Npho,1TBDMS,isomer #2	CC(=O)OC1/C=C\C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C/C=C/C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	3940.6	Semi standard non polar	33892256
Cytochalasin Npho,1TBDMS,isomer #3	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C(C)(C)C)C(=O)C123	3855.5	Semi standard non polar	33892256
Cytochalasin Npho,2TBDMS,isomer #1	CC(=O)OC1/C=C\C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C/C=C/C2C(O[Si](C)(C)C(C)(C)C)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	4036.8	Semi standard non polar	33892256
Cytochalasin Npho,2TBDMS,isomer #2	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O[Si](C)(C)C(C)(C)C)C(C)=C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C(C)(C)C)C(=O)C123	3993.6	Semi standard non polar	33892256
Cytochalasin Npho,2TBDMS,isomer #3	CC(=O)OC1/C=C\C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C/C=C/C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C(C)(C)C)C(=O)C123	4046.8	Semi standard non polar	33892256
Cytochalasin Npho,3TBDMS,isomer #1	CC(=O)OC1/C=C\C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C/C=C/C2C(O[Si](C)(C)C(C)(C)C)C(C)=C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C(C)(C)C)C(=O)C123	4203.2	Semi standard non polar	33892256
Cytochalasin Npho,3TBDMS,isomer #1	CC(=O)OC1/C=C\C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C/C=C/C2C(O[Si](C)(C)C(C)(C)C)C(C)=C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C(C)(C)C)C(=O)C123	4031.7	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 Npho GC-MS (Non-derivatized) - 70eV, Positive	splash10-0036-9001700000-ccb3b677aaf655efdd52	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytochalasin Npho GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-8000093000-2672d3ce2062c3418e0b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytochalasin Npho 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 Npho 10V, Positive-QTOF	splash10-004l-0000900000-a887a58c18dbefb347da	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Npho 20V, Positive-QTOF	splash10-003r-1000900000-6a1c878ec99dc2b45557	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Npho 40V, Positive-QTOF	splash10-0pbc-8902400000-8e4f29fec6fd370499bd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Npho 10V, Negative-QTOF	splash10-0006-1000900000-1191b7343df6d6b44872	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Npho 20V, Negative-QTOF	splash10-0khc-2000900000-32310d51739119b187f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Npho 40V, Negative-QTOF	splash10-0006-9036300000-5183c0a016d1038c2f19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Npho 10V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Npho 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Npho 40V, Negative-QTOF	splash10-052f-9000000000-2dee1995aa51e221300f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Npho 10V, Positive-QTOF	splash10-00mo-0000900000-b7d2c978208cf4a488fe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Npho 20V, Positive-QTOF	splash10-016r-0000900000-ccf8da00f7c7629e69a5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Npho 40V, Positive-QTOF	splash10-0006-2206900000-a6b42b2c43ecc50977d3	2021-09-25	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

FDB014040

KNApSAcK ID

C00011339

Chemspider ID

35013911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751725

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 Npho (HMDB0035367)

MOL for HMDB0035367 (Cytochalasin Npho)

3D MOL for HMDB0035367 (Cytochalasin Npho)

3D SDF for HMDB0035367 (Cytochalasin Npho)

3D-SDF for HMDB0035367 (Cytochalasin Npho)

PDB for HMDB0035367 (Cytochalasin Npho)

3D PDB for HMDB0035367 (Cytochalasin Npho)

SMILES for HMDB0035367 (Cytochalasin Npho)

INCHI for HMDB0035367 (Cytochalasin Npho)

Structure for HMDB0035367 (Cytochalasin Npho)

3D Structure for HMDB0035367 (Cytochalasin Npho)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra