NP-MRD: Showing NP-Card for 24-methylenecholesta-1,4,22-trien-3-one (NP0040236)

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Record Information

Version

2.0

Created at

2021-06-20 22:27:17 UTC

Updated at

2021-06-30 00:14:02 UTC

NP-MRD ID

NP0040236

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-methylenecholesta-1,4,22-trien-3-one

Provided By

JEOL Database JEOL Logo

Description

24-Methylenecholesta-1,4-dien-3-one belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. 24-methylenecholesta-1,4,22-trien-3-one is found in Dendronephthya studeri Ridley. 24-methylenecholesta-1,4,22-trien-3-one was first documented in 2011 (Yan, X.-H., et al.). Based on a literature review very few articles have been published on 24-methylenecholesta-1,4-dien-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100273D          

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M  END

     RDKit          3D

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  9 43  1  0
  9 44  1  0
  8 41  1  0
  8 42  1  0
 12 47  1  0
 12 48  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
  1 30  1  0
  1 31  1  0
M  END


  Mrv1652306212100273D          

 71 74  0  0  0  0            999 V2000
   -6.7366   -2.1895   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137   -2.1274   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0074    1.6314    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0040236

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])=C([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h13,15,17-18,20,23-26H,3,7-12,14,16H2,1-2,4-6H3/t20-,23+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
UVAVWWCPGAHKIW-QVMRCSLBSA-N

> <FORMULA>
C28H42O

> <MOLECULAR_WEIGHT>
394.643

> <EXACT_MASS>
394.323565972

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.67592132054259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
7.617331753666665

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.86467863662866

> <JCHEM_PKA_STRONGEST_BASIC>
-5.002153500480661

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
124.98449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
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   -3.1459    0.3679    1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1492   -1.3748    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    1.9991    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    2.1471    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    1.9724   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241   -1.8403   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0692   -2.4812   -4.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1988   -3.0471   -3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8118   -1.3173   -3.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -4.6619   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -4.0791   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4354   -4.2014   -3.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0
 20 19  1  0
 20 14  1  0
 14 13  1  0
 13 12  1  0
 25 10  1  0
  2 27  1  0
  5  6  1  0
 10  9  1  0
  9  8  1  0
  7 25  1  0
  7  8  1  0
 27 28  1  0
  4  3  1  0
 11 12  1  0
 11 10  1  0
  3  2  1  0
  5  4  1  0
 16 17  2  0
 22 11  1  0
  7 40  1  1
  7  5  1  0
 22 23  1  0
 10 45  1  1
 25 24  1  0
 27 29  1  0
 24 23  1  0
 25 26  1  1
 20 22  1  0
 11 46  1  1
 18 16  1  0
 22 57  1  6
 18 19  2  0
 20 21  1  1
 16 15  1  0
  2  1  2  3
  6 37  1  0
  6 38  1  0
  6 39  1  0
  5 36  1  6
  4 34  1  0
  4 35  1  0
  3 32  1  0
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 27 65  1  6
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  9 43  1  0
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 12 47  1  0
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 21 54  1  0
 21 55  1  0
 21 56  1  0
  1 30  1  0
  1 31  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.737  -2.189  -0.547  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.514  -2.127  -1.104  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.327  -1.674  -0.270  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.963  -0.207  -0.541  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.773   0.341   0.292  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.146   0.368   1.777  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.445  -0.415   0.019  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.088  -0.443  -1.495  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.443  -0.491  -1.598  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.902  -0.704  -0.163  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.360  -0.388   0.189  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.337  -1.143  -0.726  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.789  -0.893  -0.331  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.005  -1.229   1.123  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.915  -2.156   1.473  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.107  -2.570   2.878  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.952  -3.400   3.188  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.233  -1.950   3.889  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.327  -1.025   3.544  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.097  -0.507   2.128  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.465   0.994   2.156  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.605  -0.754   1.690  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.547  -0.082   2.605  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.096  -0.313   2.145  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.125   0.096   0.679  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.007   1.631   0.534  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.216  -2.506  -2.553  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.396  -2.329  -3.516  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.693  -3.943  -2.637  0.00  0.00           C+0
HETATM   30  H   UNK     0      -6.900  -1.911   0.491  0.00  0.00           H+0
HETATM   31  H   UNK     0      -7.611  -2.522  -1.096  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.476  -2.330  -0.478  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.554  -1.806   0.795  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.749  -0.067  -1.607  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.843   0.420  -0.340  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.650   1.385  -0.026  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.505   1.059   2.330  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.060  -0.623   2.235  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.174   0.720   1.920  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.582  -1.457   0.341  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.537  -1.319  -1.977  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.457   0.446  -2.020  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.769  -1.301  -2.259  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.829   0.448  -2.010  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.755  -1.777   0.044  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.539   0.682   0.039  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.199  -0.829  -1.767  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.127  -2.220  -0.689  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.056   0.154  -0.514  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.440  -1.492  -0.980  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.542  -2.667   0.752  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.374  -2.275   4.913  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.733  -0.585   4.342  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.921   1.534   2.939  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.535   1.134   2.359  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.252   1.499   1.209  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.427  -1.838   1.780  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.733   0.995   2.673  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.630  -0.473   3.624  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.566   0.242   2.816  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.149  -1.375   2.279  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.999   1.999   0.810  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.707   2.147   1.183  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.183   1.972  -0.489  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.424  -1.840  -2.920  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.069  -2.481  -4.550  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.199  -3.047  -3.318  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.812  -1.317  -3.447  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.444  -4.662  -2.288  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.791  -4.079  -2.031  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.435  -4.201  -3.670  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2   27    3    1                                                  
CONECT    3    4    2   32   33                                             
CONECT    4    3    5   34   35                                             
CONECT    5    6    4    7   36                                             
CONECT    6    5   37   38   39                                             
CONECT    7   25    8   40    5                                             
CONECT    8    9    7   41   42                                             
CONECT    9   10    8   43   44                                             
CONECT   10   25    9   11   45                                             
CONECT   11   12   10   22   46                                             
CONECT   12   13   11   47   48                                             
CONECT   13   14   12   49   50                                             
CONECT   14   15   20   13                                                  
CONECT   15   14   16   51                                                  
CONECT   16   17   18   15                                                  
CONECT   17   16                                                            
CONECT   18   16   19   52                                                  
CONECT   19   20   18   53                                                  
CONECT   20   19   14   22   21                                             
CONECT   21   20   54   55   56                                             
CONECT   22   11   23   20   57                                             
CONECT   23   22   24   58   59                                             
CONECT   24   25   23   60   61                                             
CONECT   25   10    7   24   26                                             
CONECT   26   25   62   63   64                                             
CONECT   27    2   28   29   65                                             
CONECT   28   27   66   67   68                                             
CONECT   29   27   69   70   71                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  148    0
END

RDKit          3D

71 74  0  0  0  0  0  0  0  0999 V2000
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   -1.0876   -0.4428   -1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3601   -0.3877    0.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3373   -1.1431   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0050   -1.2290    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0692   -2.4812   -4.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4437   -4.6619   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -4.0791   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4354   -4.2014   -3.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0
 20 19  1  0
 20 14  1  0
 14 13  1  0
 13 12  1  0
 25 10  1  0
  2 27  1  0
  5  6  1  0
 10  9  1  0
  9  8  1  0
  7 25  1  0
  7  8  1  0
 27 28  1  0
  4  3  1  0
 11 12  1  0
 11 10  1  0
  3  2  1  0
  5  4  1  0
 16 17  2  0
 22 11  1  0
  7 40  1  1
  7  5  1  0
 22 23  1  0
 10 45  1  1
 25 24  1  0
 27 29  1  0
 24 23  1  0
 25 26  1  1
 20 22  1  0
 11 46  1  1
 18 16  1  0
 22 57  1  6
 18 19  2  0
 20 21  1  1
 16 15  1  0
  2  1  2  3
  6 37  1  0
  6 38  1  0
  6 39  1  0
  5 36  1  6
  4 34  1  0
  4 35  1  0
  3 32  1  0
  3 33  1  0
 27 65  1  6
 28 66  1  0
 28 67  1  0
 28 68  1  0
 15 51  1  0
 18 52  1  0
 19 53  1  0
 13 49  1  0
 13 50  1  0
 24 60  1  0
 24 61  1  0
 23 58  1  0
 23 59  1  0
  9 43  1  0
  9 44  1  0
  8 41  1  0
  8 42  1  0
 12 47  1  0
 12 48  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
  1 30  1  0
  1 31  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O

Average Mass

394.6430 Da

Monoisotopic Mass

394.32357 Da

IUPAC Name

(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

Traditional Name

(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

CAS Registry Number

Not Available

SMILES

[H]C([H])=C(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])=C([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h13,15,17-18,20,23-26H,3,7-12,14,16H2,1-2,4-6H3/t20-,23+,24-,25+,26+,27+,28-/m1/s1

InChI Key

UVAVWWCPGAHKIW-QVMRCSLBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dendronephthya studeri Ridley	JEOL database	Yan, X.-H., et al, J. Nat. Prod. 74, 175 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Oxosteroid
3-oxosteroid
3-oxo-delta-1,4-steroid
Delta-1,4-steroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

ergostanoid (CHEBI:68395 )
3-oxo-Delta(1),Delta(4)-steroid (CHEBI:68395 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.89	ALOGPS
logP	7.62	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	18.86	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.98 m³·mol⁻¹	ChemAxon
Polarizability	49.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26392526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

68395

Good Scents ID

Not Available

References

General References

Yan, X.-H., et al. (2011). Yan, X.-H., et al, J. Nat. Prod. 74, 175 (2011). J. Nat. Prod..

Showing NP-Card for 24-methylenecholesta-1,4,22-trien-3-one (NP0040236)

MOL for NP0040236 (24-methylenecholesta-1,4,22-trien-3-one)

3D MOL for NP0040236 (24-methylenecholesta-1,4,22-trien-3-one)

3D SDF for NP0040236 (24-methylenecholesta-1,4,22-trien-3-one)

3D-SDF for NP0040236 (24-methylenecholesta-1,4,22-trien-3-one)

PDB for NP0040236 (24-methylenecholesta-1,4,22-trien-3-one)

3D PDB for NP0040236 (24-methylenecholesta-1,4,22-trien-3-one)

SMILES for NP0040236 (24-methylenecholesta-1,4,22-trien-3-one)

INCHI for NP0040236 (24-methylenecholesta-1,4,22-trien-3-one)

Structure for NP0040236 (24-methylenecholesta-1,4,22-trien-3-one)

3D Structure for NP0040236 (24-methylenecholesta-1,4,22-trien-3-one)