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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:20:48 UTC

Update Date

2022-03-07 02:54:29 UTC

HMDB ID

HMDB0035368

Secondary Accession Numbers

HMDB35368

Metabolite Identification

Common Name

Cytochalasin Ppho

Description

Cytochalasin Ppho 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 Ppho.

Structure

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


  Mrv0541 02241216362D          

 37 40  0  0  0  0            999 V2000
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M  END

HMDB0035368
     RDKit          3D
Cytochalasin Ppho
 78 81  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241216362D          

 37 40  0  0  0  0            999 V2000
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    0.3692   -1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 33  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 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  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
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035368

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(\C=C\CC(C)CC(C)(O)\C=C/C2OC(C)=O)C(O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H41NO6/c1-18-10-9-13-22-26(33)29(5,36)19(2)25-23(16-21-11-7-6-8-12-21)31-27(34)30(22,25)24(37-20(3)32)14-15-28(4,35)17-18/h6-9,11-15,18-19,22-26,33,35-36H,10,16-17H2,1-5H3,(H,31,34)/b13-9+,15-14-

> <INCHI_KEY>
AVASIWUXPVFFGK-WISUYLHISA-N

> <FORMULA>
C30H41NO6

> <MOLECULAR_WEIGHT>
511.6496

> <EXACT_MASS>
511.293388049

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.141478196124325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.558995054999999

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.17042465898206

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.372972062227866

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3542418577035634

> <JCHEM_POLAR_SURFACE_AREA>
116.09000000000002

> <JCHEM_REFRACTIVITY>
142.70830000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035368
     RDKit          3D
Cytochalasin Ppho
 78 81  0  0  0  0  0  0  0  0999 V2000
    1.0108    0.5091    4.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    0.4266    3.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    1.0121    2.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461   -0.3069    2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -0.4859    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -1.9441    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -2.5040    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -1.8691    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -2.9862    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -0.8468    0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -1.7355   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -0.6549   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    0.1961   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    0.3478   -2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.4459   -2.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    1.0316   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    1.1561   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    2.5664   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    3.4840   -1.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    2.8036    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    4.0695    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    3.1916   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    1.7184    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    1.9221    2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    0.3294    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -0.4061    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193    0.2212   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -0.7573   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -0.8094   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6956   -1.7149   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4856   -2.5993   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108   -2.5816   -2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476   -1.6646   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -1.5414   -0.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.0871   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -1.6468   -1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    0.0762    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -0.4939    4.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    0.6707    5.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589    1.3064    4.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    0.0928    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -2.5719    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -3.5949    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281   -3.0262    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -2.7208    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -3.9580    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880   -1.0230    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -2.7137   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -1.7056   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -1.0628   -2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -0.3966   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184    0.8227   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    0.9482   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -0.0427   -3.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    1.2900   -3.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041   -0.2256   -3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    1.6339   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    1.2721   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    2.6235    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.5048   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    4.4336    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    4.8144    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    3.7452    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    3.1854   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    1.8934    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    2.7310    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    2.3529    3.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142    1.0066    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -0.2598    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -0.8102    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    1.0923   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.4495   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9030   -0.1284    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6421   -1.7500   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2588   -3.3034   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404   -3.2799   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -1.6869   -2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -2.4807   -0.2855 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  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37  5  1  0
 37 17  1  0
 37 25  1  0
 33 28  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  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      -1.609   0.459   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.987   0.153   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.907  -1.072   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.528  -1.838   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.995  -1.532   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.842  -3.064   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.149  -4.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.230  -5.822   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.302  -5.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.681  -5.209   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.601  -3.984   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.754  -2.297   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.834  -1.225   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.302  -0.765   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.230  -0.153   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.536   1.073   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.078   2.451   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.609   1.992   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.681   3.065   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.528   4.444   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.907   5.363   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.754   6.896   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.374   7.509   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.149   6.743   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.149   5.211   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.287  -0.460   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.061   1.379   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.609  -7.509   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.287  -3.677   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.827  -2.297   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.987  -3.370   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.069   1.379   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.521  -5.362   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.689  -4.442   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.149  -3.370   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.374  -3.064   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.689  -1.992   0.000  0.00  0.00           O+0
CONECT    1    2   15   18                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4   26   30                                             
CONECT    4    3    5   31                                                  
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   37                                                  
CONECT   15    1    5   14   16                                             
CONECT   16   15   17   32                                                  
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    3                                                            
CONECT   31    4                                                            
CONECT   32   16                                                            
CONECT   33   11                                                            
CONECT   34   35                                                            
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   14   35                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0035368
HETATM    1  C1  UNL     1       1.011   0.509   4.533  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.469   0.427   3.102  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.488   1.012   2.718  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.746  -0.307   2.212  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.047  -0.486   0.824  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.132  -1.944   0.708  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.269  -2.504   0.368  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.520  -1.869   0.075  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.537  -2.986   0.437  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.005  -0.847   0.791  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.629  -1.735  -1.440  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.402  -0.655  -2.019  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.217   0.196  -1.057  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.604   0.348  -2.860  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.189   0.446  -2.393  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.598   1.032  -1.414  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.193   1.156  -0.920  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.060   2.566  -0.277  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.278   3.484  -1.280  1.00  0.00           O  
HETATM   20  C16 UNL     1      -1.204   2.804   0.413  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.985   4.069   1.275  1.00  0.00           C  
HETATM   22  O5  UNL     1      -2.258   3.192  -0.413  1.00  0.00           O  
HETATM   23  C18 UNL     1      -1.569   1.718   1.396  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.914   1.922   2.010  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.355   0.329   0.914  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.545  -0.406   0.395  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.419   0.221  -0.612  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.522  -0.757  -0.945  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.714  -0.809  -0.285  1.00  0.00           C  
HETATM   30  C25 UNL     1      -6.696  -1.715  -0.616  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.486  -2.599  -1.638  1.00  0.00           C  
HETATM   32  C27 UNL     1      -5.311  -2.582  -2.323  1.00  0.00           C  
HETATM   33  C28 UNL     1      -4.348  -1.665  -1.969  1.00  0.00           C  
HETATM   34  N1  UNL     1      -1.902  -1.541  -0.250  1.00  0.00           N  
HETATM   35  C29 UNL     1      -0.655  -1.087  -0.764  1.00  0.00           C  
HETATM   36  O6  UNL     1      -0.143  -1.647  -1.758  1.00  0.00           O  
HETATM   37  C30 UNL     1      -0.168   0.076   0.069  1.00  0.00           C  
HETATM   38  H1  UNL     1       0.587  -0.494   4.764  1.00  0.00           H  
HETATM   39  H2  UNL     1       1.864   0.671   5.207  1.00  0.00           H  
HETATM   40  H3  UNL     1       0.259   1.306   4.663  1.00  0.00           H  
HETATM   41  H4  UNL     1       1.927   0.093   0.748  1.00  0.00           H  
HETATM   42  H5  UNL     1       0.271  -2.572   0.899  1.00  0.00           H  
HETATM   43  H6  UNL     1       2.225  -3.595   0.296  1.00  0.00           H  
HETATM   44  H7  UNL     1       4.528  -3.026   1.544  1.00  0.00           H  
HETATM   45  H8  UNL     1       5.520  -2.721   0.019  1.00  0.00           H  
HETATM   46  H9  UNL     1       4.156  -3.958   0.017  1.00  0.00           H  
HETATM   47  H10 UNL     1       4.488  -1.023   1.607  1.00  0.00           H  
HETATM   48  H11 UNL     1       3.999  -2.714  -1.883  1.00  0.00           H  
HETATM   49  H12 UNL     1       2.586  -1.706  -1.892  1.00  0.00           H  
HETATM   50  H13 UNL     1       5.183  -1.063  -2.725  1.00  0.00           H  
HETATM   51  H14 UNL     1       5.909  -0.397  -0.431  1.00  0.00           H  
HETATM   52  H15 UNL     1       5.918   0.823  -1.696  1.00  0.00           H  
HETATM   53  H16 UNL     1       4.622   0.948  -0.519  1.00  0.00           H  
HETATM   54  H17 UNL     1       3.662  -0.043  -3.941  1.00  0.00           H  
HETATM   55  H18 UNL     1       4.159   1.290  -3.032  1.00  0.00           H  
HETATM   56  H19 UNL     1       1.704  -0.226  -3.188  1.00  0.00           H  
HETATM   57  H20 UNL     1       2.098   1.634  -0.574  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.603   1.272  -1.673  1.00  0.00           H  
HETATM   59  H22 UNL     1       0.912   2.624   0.432  1.00  0.00           H  
HETATM   60  H23 UNL     1       1.213   3.505  -1.617  1.00  0.00           H  
HETATM   61  H24 UNL     1      -1.954   4.434   1.674  1.00  0.00           H  
HETATM   62  H25 UNL     1      -0.428   4.814   0.697  1.00  0.00           H  
HETATM   63  H26 UNL     1      -0.393   3.745   2.172  1.00  0.00           H  
HETATM   64  H27 UNL     1      -1.914   3.185  -1.341  1.00  0.00           H  
HETATM   65  H28 UNL     1      -0.836   1.893   2.249  1.00  0.00           H  
HETATM   66  H29 UNL     1      -3.475   2.731   1.454  1.00  0.00           H  
HETATM   67  H30 UNL     1      -2.869   2.353   3.058  1.00  0.00           H  
HETATM   68  H31 UNL     1      -3.514   1.007   2.135  1.00  0.00           H  
HETATM   69  H32 UNL     1      -1.147  -0.260   1.876  1.00  0.00           H  
HETATM   70  H33 UNL     1      -3.198  -0.810   1.197  1.00  0.00           H  
HETATM   71  H34 UNL     1      -3.970   1.092  -0.202  1.00  0.00           H  
HETATM   72  H35 UNL     1      -2.977   0.450  -1.580  1.00  0.00           H  
HETATM   73  H36 UNL     1      -5.903  -0.128   0.519  1.00  0.00           H  
HETATM   74  H37 UNL     1      -7.642  -1.750  -0.085  1.00  0.00           H  
HETATM   75  H38 UNL     1      -7.259  -3.303  -1.890  1.00  0.00           H  
HETATM   76  H39 UNL     1      -5.140  -3.280  -3.133  1.00  0.00           H  
HETATM   77  H40 UNL     1      -3.424  -1.687  -2.545  1.00  0.00           H  
HETATM   78  H41 UNL     1      -2.344  -2.481  -0.285  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   37   41
CONECT    6    7    7   42
CONECT    7    8   43
CONECT    8    9   10   11
CONECT    9   44   45   46
CONECT   10   47
CONECT   11   12   48   49
CONECT   12   13   14   50
CONECT   13   51   52   53
CONECT   14   15   54   55
CONECT   15   16   16   56
CONECT   16   17   57
CONECT   17   18   37   58
CONECT   18   19   20   59
CONECT   19   60
CONECT   20   21   22   23
CONECT   21   61   62   63
CONECT   22   64
CONECT   23   24   25   65
CONECT   24   66   67   68
CONECT   25   26   37   69
CONECT   26   27   34   70
CONECT   27   28   71   72
CONECT   28   29   29   33
CONECT   29   30   73
CONECT   30   31   31   74
CONECT   31   32   75
CONECT   32   33   33   76
CONECT   33   77
CONECT   34   35   78
CONECT   35   36   36   37
END

HMDB0035368
     RDKit          3D
Cytochalasin Ppho
 78 81  0  0  0  0  0  0  0  0999 V2000
    1.0108    0.5091    4.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    0.4266    3.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    1.0121    2.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461   -0.3069    2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -0.4859    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -1.9441    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -2.5040    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -1.8691    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -2.9862    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -0.8468    0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -1.7355   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -0.6549   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    0.1961   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    0.3478   -2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.4459   -2.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    1.0316   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    1.1561   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    2.5664   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    3.4840   -1.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    2.8036    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    4.0695    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    3.1916   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    1.7184    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    1.9221    2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    0.3294    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -0.4061    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193    0.2212   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -0.7573   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -0.8094   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6956   -1.7149   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4856   -2.5993   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108   -2.5816   -2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476   -1.6646   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -1.5414   -0.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.0871   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -1.6468   -1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    0.0762    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -0.4939    4.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    0.6707    5.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589    1.3064    4.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    0.0928    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -2.5719    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -3.5949    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281   -3.0262    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -2.7208    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -3.9580    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880   -1.0230    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -2.7137   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -1.7056   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -1.0628   -2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -0.3966   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184    0.8227   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    0.9482   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -0.0427   -3.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    1.2900   -3.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041   -0.2256   -3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    1.6339   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    1.2721   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    2.6235    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.5048   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    4.4336    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    4.8144    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    3.7452    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    3.1854   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    1.8934    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    2.7310    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    2.3529    3.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142    1.0066    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -0.2598    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -0.8102    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    1.0923   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.4495   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9030   -0.1284    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6421   -1.7500   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2588   -3.3034   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404   -3.2799   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -1.6869   -2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -2.4807   -0.2855 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  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37  5  1  0
 37 17  1  0
 37 25  1  0
 33 28  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₀H₄₁NO₆

Average Molecular Weight

511.6496

Monoisotopic Molecular Weight

511.293388049

IUPAC Name

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

Traditional Name

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

CAS Registry Number

108050-27-7

SMILES

CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(\C=C\CC(C)CC(C)(O)\C=C/C2OC(C)=O)C(O)C1(C)O

InChI Identifier

InChI=1S/C30H41NO6/c1-18-10-9-13-22-26(33)29(5,36)19(2)25-23(16-21-11-7-6-8-12-21)31-27(34)30(22,25)24(37-20(3)32)14-15-28(4,35)17-18/h6-9,11-15,18-19,22-26,33,35-36H,10,16-17H2,1-5H3,(H,31,34)/b13-9+,15-14-

InChI Key

AVASIWUXPVFFGK-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
Cyclic alcohol
Pyrrolidine
Tertiary alcohol
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Polyol
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Alcohol
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035368)

Cellular substructure

Membrane (HMDB: HMDB0035368)

Source

Exogenous

Food

Food (HMDB: HMDB0035368)

Not Available

Nutrient (HMDB: HMDB0035368)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	117 - 118 °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	0.014 g/L	ALOGPS
logP	3.17	ALOGPS
logP	2.56	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.37	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.71 m³·mol⁻¹	ChemAxon
Polarizability	56.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	219.522	31661259
DarkChem	[M-H]-	208.266	31661259
DeepCCS	[M-2H]-	267.707	30932474
DeepCCS	[M+Na]+	243.383	30932474
AllCCS	[M+H]+	223.0	32859911
AllCCS	[M+H-H2O]+	221.1	32859911
AllCCS	[M+NH4]+	224.6	32859911
AllCCS	[M+Na]+	225.1	32859911
AllCCS	[M-H]-	221.9	32859911
AllCCS	[M+Na-2H]-	224.2	32859911
AllCCS	[M+HCOO]-	226.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cytochalasin Ppho	CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(\C=C\CC(C)CC(C)(O)\C=C/C2OC(C)=O)C(O)C1(C)O	4919.4	Standard polar	33892256
Cytochalasin Ppho	CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(\C=C\CC(C)CC(C)(O)\C=C/C2OC(C)=O)C(O)C1(C)O	3569.1	Standard non polar	33892256
Cytochalasin Ppho	CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(\C=C\CC(C)CC(C)(O)\C=C/C2OC(C)=O)C(O)C1(C)O	3779.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cytochalasin Ppho,1TMS,isomer #1	CC(=O)OC1/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C2C(O)C(C)(O)C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	3884.5	Semi standard non polar	33892256
Cytochalasin Ppho,1TMS,isomer #2	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O[Si](C)(C)C)C(C)(O)C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	3774.8	Semi standard non polar	33892256
Cytochalasin Ppho,1TMS,isomer #3	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O)C(C)(O[Si](C)(C)C)C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	3788.3	Semi standard non polar	33892256
Cytochalasin Ppho,1TMS,isomer #4	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O)C(C)(O)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C)C(=O)C123	3871.3	Semi standard non polar	33892256
Cytochalasin Ppho,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)(O)C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	3671.5	Semi standard non polar	33892256
Cytochalasin Ppho,2TMS,isomer #2	CC(=O)OC1/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C2C(O)C(C)(O[Si](C)(C)C)C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	3704.6	Semi standard non polar	33892256
Cytochalasin Ppho,2TMS,isomer #3	CC(=O)OC1/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C2C(O)C(C)(O)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C)C(=O)C123	3793.4	Semi standard non polar	33892256
Cytochalasin Ppho,2TMS,isomer #4	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	3672.3	Semi standard non polar	33892256
Cytochalasin Ppho,2TMS,isomer #5	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O[Si](C)(C)C)C(C)(O)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C)C(=O)C123	3697.1	Semi standard non polar	33892256
Cytochalasin Ppho,2TMS,isomer #6	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O)C(C)(O[Si](C)(C)C)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C)C(=O)C123	3726.8	Semi standard non polar	33892256
Cytochalasin Ppho,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)(O[Si](C)(C)C)C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	3601.2	Semi standard non polar	33892256
Cytochalasin Ppho,3TMS,isomer #2	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)(O)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C)C(=O)C123	3642.9	Semi standard non polar	33892256
Cytochalasin Ppho,3TMS,isomer #3	CC(=O)OC1/C=C\C(C)(O[Si](C)(C)C)CC(C)C/C=C/C2C(O)C(C)(O[Si](C)(C)C)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C)C(=O)C123	3684.7	Semi standard non polar	33892256
Cytochalasin Ppho,3TMS,isomer #4	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C)C(=O)C123	3645.8	Semi standard non polar	33892256
Cytochalasin Ppho,4TMS,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)(O[Si](C)(C)C)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C)C(=O)C123	3642.3	Semi standard non polar	33892256
Cytochalasin Ppho,4TMS,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)(O[Si](C)(C)C)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C)C(=O)C123	3605.8	Standard non polar	33892256
Cytochalasin Ppho,1TBDMS,isomer #1	CC(=O)OC1/C=C\C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C/C=C/C2C(O)C(C)(O)C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	4129.8	Semi standard non polar	33892256
Cytochalasin Ppho,1TBDMS,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)(O)C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	4011.5	Semi standard non polar	33892256
Cytochalasin Ppho,1TBDMS,isomer #3	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O)C(C)(O[Si](C)(C)C(C)(C)C)C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	4039.4	Semi standard non polar	33892256
Cytochalasin Ppho,1TBDMS,isomer #4	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O)C(C)(O)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C(C)(C)C)C(=O)C123	4110.4	Semi standard non polar	33892256
Cytochalasin Ppho,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)(O)C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	4152.9	Semi standard non polar	33892256
Cytochalasin Ppho,2TBDMS,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)(O[Si](C)(C)C(C)(C)C)C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	4182.1	Semi standard non polar	33892256
Cytochalasin Ppho,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)(O)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C(C)(C)C)C(=O)C123	4289.6	Semi standard non polar	33892256
Cytochalasin Ppho,2TBDMS,isomer #4	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	4142.2	Semi standard non polar	33892256
Cytochalasin Ppho,2TBDMS,isomer #5	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O[Si](C)(C)C(C)(C)C)C(C)(O)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C(C)(C)C)C(=O)C123	4184.1	Semi standard non polar	33892256
Cytochalasin Ppho,2TBDMS,isomer #6	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O)C(C)(O[Si](C)(C)C(C)(C)C)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C(C)(C)C)C(=O)C123	4220.1	Semi standard non polar	33892256
Cytochalasin Ppho,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)(O[Si](C)(C)C(C)(C)C)C(C)C3C(CC4=CC=CC=C4)NC(=O)C123	4287.0	Semi standard non polar	33892256
Cytochalasin Ppho,3TBDMS,isomer #2	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)(O)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C(C)(C)C)C(=O)C123	4356.5	Semi standard non polar	33892256
Cytochalasin Ppho,3TBDMS,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)(O[Si](C)(C)C(C)(C)C)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C(C)(C)C)C(=O)C123	4395.0	Semi standard non polar	33892256
Cytochalasin Ppho,3TBDMS,isomer #4	CC(=O)OC1/C=C\C(C)(O)CC(C)C/C=C/C2C(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C(C)C3C(CC4=CC=CC=C4)N([Si](C)(C)C(C)(C)C)C(=O)C123	4361.4	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 Ppho GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7002900000-51e4fa15e91adb101a04	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytochalasin Ppho GC-MS (2 TMS) - 70eV, Positive	splash10-0006-9000084000-9518e6c908c592c6c440	2017-10-06	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 Ppho 10V, Positive-QTOF	splash10-01ox-0000920000-0899e5d2f7e5e5438b3a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Ppho 20V, Positive-QTOF	splash10-0ufu-1000900000-5770a8139f3375bcddbb	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Ppho 40V, Positive-QTOF	splash10-0zfu-7901400000-1bb0bc8c34d01cb13b63	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Ppho 10V, Negative-QTOF	splash10-03di-1000960000-dd30fa956aa90ce81b6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Ppho 20V, Negative-QTOF	splash10-0fr6-3000910000-2abda754484bea7787d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Ppho 40V, Negative-QTOF	splash10-0006-9025500000-c97feedf93ecb280d0a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Ppho 10V, Positive-QTOF	splash10-000x-0000910000-fbc9b5d222f18058932f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Ppho 20V, Positive-QTOF	splash10-003u-0000900000-9d28e1a5afcdd73d5ca8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Ppho 40V, Positive-QTOF	splash10-00dl-1008900000-ab5aa3e3cc85295a64d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Ppho 10V, Negative-QTOF	splash10-0bt9-9000070000-b01b8e88699403d6b008	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Ppho 20V, Negative-QTOF	splash10-0a4i-9000000000-992edd9a671914fdaa4a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin Ppho 40V, Negative-QTOF	splash10-0006-9002300000-9eebe75a11d1ab05bd4e	2021-09-24	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

FDB014041

KNApSAcK ID

C00011347

Chemspider ID

35013912

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751726

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 Ppho (HMDB0035368)

MOL for HMDB0035368 (Cytochalasin Ppho)

3D MOL for HMDB0035368 (Cytochalasin Ppho)

3D SDF for HMDB0035368 (Cytochalasin Ppho)

3D-SDF for HMDB0035368 (Cytochalasin Ppho)

PDB for HMDB0035368 (Cytochalasin Ppho)

3D PDB for HMDB0035368 (Cytochalasin Ppho)

SMILES for HMDB0035368 (Cytochalasin Ppho)

INCHI for HMDB0035368 (Cytochalasin Ppho)

Structure for HMDB0035368 (Cytochalasin Ppho)

3D Structure for HMDB0035368 (Cytochalasin Ppho)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra