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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:09:40 UTC

Update Date

2022-03-07 02:54:24 UTC

HMDB ID

HMDB0035211

Secondary Accession Numbers

HMDB35211

Metabolite Identification

Common Name

3beta-24-Methylenelanost-9(11)-en-3-ol

Description

3beta-24-Methylenelanost-9(11)-en-3-ol, also known as agrostophyllinol, 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. 3beta-24-Methylenelanost-9(11)-en-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061308182D          

 32 35  0  0  0  0            999 V2000
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 32 27  1  0  0  0  0
M  END

HMDB0035211
     RDKit          3D
3beta-24-Methylenelanost-9(11)-en-3-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308182D          

 32 35  0  0  0  0            999 V2000
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 23 22  1  0  0  0  0
 24 15  2  0  0  0  0
 25 12  1  0  0  0  0
 25 24  1  0  0  0  0
 26 13  1  0  0  0  0
 27 16  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30  8  1  0  0  0  0
 30 19  1  0  0  0  0
 30 23  1  0  0  0  0
 31  9  1  0  0  0  0
 31 18  1  0  0  0  0
 31 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035211

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3

> <INCHI_KEY>
BEEARZYDKRRUMX-UHFFFAOYSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.744

> <EXACT_MASS>
440.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
56.09394938068756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
8.095283112333334

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553793233935345

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069708394766798

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
138.28739999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035211
     RDKit          3D
3beta-24-Methylenelanost-9(11)-en-3-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
    6.0792   -0.5627    2.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905   -0.8593    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -0.5816   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093    0.0655    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    0.3982   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    1.3237   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.6882    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    1.8020    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    2.1122    1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082    1.0460    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -0.2164    1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    1.3940    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    1.5950    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696    0.7575    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    0.3410    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    0.2218   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168    1.3014   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -1.0735   -1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -1.5349   -1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2231   -1.2275   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1252   -0.1938   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499   -0.9339    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2737   -0.5303    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -2.0777    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.4056   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -0.2765   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -0.1622   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    0.9622   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    2.2820   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -1.5086    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -0.7018   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1633   -2.8445   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468   -0.0876    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533   -0.8036    2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -1.5490   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458    0.1302   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    0.9987    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960   -0.6613    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312   -0.5882   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113    0.8118   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    2.2804   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    1.4534   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -0.2546    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.6845    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    1.4297    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    3.1375    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    2.0878    2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -0.1817    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -1.1424    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.4434    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    2.3717   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321    1.4193    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    2.6808    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160    1.3297    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   -0.1510    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901    1.0826    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014    2.2783   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336    1.2837   -2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    1.0158   -2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029   -0.9349   -2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -1.8562   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452   -1.1281   -2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -2.6385   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8617   -2.1173   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6617    0.0127    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5546    0.5248    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1930   -1.1493    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142   -0.7302    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013   -2.4320    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -2.9725    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110   -1.8509    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -1.0264   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    0.0007   -2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -1.1478   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    2.8180   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    2.1981   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    3.0418   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030   -1.6659    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    0.2722   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984   -1.2603   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3727   -0.5086   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359   -2.6993   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -3.5224   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573   -3.2517    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 16 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 30 32  1  0
 28  7  1  0
 28 10  1  0
 25 12  1  0
 22 15  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      15.277  -3.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.944  -5.791   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.610  -1.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.609  -5.791   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.241  -2.704   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.712  -4.029   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.380  -6.212   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.013  -5.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.933  -1.717   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.276  -4.251   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.943  -3.481   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.301  -2.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.795  -2.458   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.114  -1.949   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.886  -5.892   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.633  -6.852   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.873  -6.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.608  -1.629   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.392  -5.571   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.944  -4.251   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.610  -3.481   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.609  -4.251   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.275  -3.481   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.856  -4.747   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.332  -3.283   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.319  -3.923   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.663  -5.708   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.188  -4.243   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.349  -5.067   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.868  -4.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.838  -2.962   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.170  -6.028   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   28                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   31                                                            
CONECT   10   11   21                                                       
CONECT   11   10   22                                                       
CONECT   12   13   25                                                       
CONECT   13   12   26                                                       
CONECT   14   18   23                                                       
CONECT   15   19   24                                                       
CONECT   16   17   27                                                       
CONECT   17   16   29                                                       
CONECT   18   14   31                                                       
CONECT   19   15   30                                                       
CONECT   20    1    2   21                                                  
CONECT   21    3   10   20                                                  
CONECT   22    4   11   23                                                  
CONECT   23   14   22   30                                                  
CONECT   24   15   25   29                                                  
CONECT   25   12   24   31                                                  
CONECT   26   13   28   29                                                  
CONECT   27   16   28   32                                                  
CONECT   28    5    6   26   27                                             
CONECT   29    7   17   24   26                                             
CONECT   30    8   19   23   31                                             
CONECT   31    9   18   25   30                                             
CONECT   32   27                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0035211
HETATM    1  C1  UNL     1       6.079  -0.563   2.138  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.291  -0.859   0.870  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.307  -0.582  -0.230  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.109   0.065   0.379  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.016   0.398  -0.615  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.531   1.324  -1.629  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.806   0.688   0.142  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.806   1.802   1.119  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.320   2.112   1.370  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.408   1.046   0.599  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.397  -0.216   1.389  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.811   1.394   0.222  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.662   1.595   1.419  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.870   0.758   1.563  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.553   0.341   0.324  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.765   0.222  -0.920  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.217   1.301  -1.931  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.985  -1.073  -1.663  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.408  -1.535  -1.694  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.223  -1.228  -0.507  1.00  0.00           C  
HETATM   21  O1  UNL     1      -7.125  -0.194  -0.747  1.00  0.00           O  
HETATM   22  C21 UNL     1      -5.350  -0.934   0.658  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.274  -0.530   1.817  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.481  -2.078   1.035  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.300   0.406  -0.762  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.439  -0.277  -1.489  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.046  -0.162  -1.434  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.531   0.962  -0.616  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.660   2.282  -1.290  1.00  0.00           C  
HETATM   30  C29 UNL     1       7.562  -1.509   0.451  1.00  0.00           C  
HETATM   31  C30 UNL     1       8.322  -0.702  -0.565  1.00  0.00           C  
HETATM   32  C31 UNL     1       7.163  -2.845  -0.187  1.00  0.00           C  
HETATM   33  H1  UNL     1       5.147  -0.088   2.440  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.853  -0.804   2.861  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.090  -1.549  -0.709  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.846   0.130  -0.903  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.443   0.999   0.876  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.696  -0.661   1.138  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.831  -0.588  -1.146  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.411   0.812  -2.130  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.937   2.280  -1.270  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.843   1.453  -2.519  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.601  -0.255   0.741  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.384   2.684   0.871  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.215   1.430   2.104  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.079   3.138   1.020  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.089   2.088   2.455  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.294  -0.182   2.283  1.00  0.00           H  
HETATM   49  H17 UNL     1      -0.214  -1.142   0.770  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.386  -0.443   1.859  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.864   2.372  -0.351  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.032   1.419   2.344  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.957   2.681   1.559  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.616   1.330   2.200  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.709  -0.151   2.220  1.00  0.00           H  
HETATM   56  H24 UNL     1      -5.390   1.083   0.131  1.00  0.00           H  
HETATM   57  H25 UNL     1      -4.301   2.278  -1.464  1.00  0.00           H  
HETATM   58  H26 UNL     1      -3.534   1.284  -2.811  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.218   1.016  -2.315  1.00  0.00           H  
HETATM   60  H28 UNL     1      -3.703  -0.935  -2.734  1.00  0.00           H  
HETATM   61  H29 UNL     1      -3.316  -1.856  -1.259  1.00  0.00           H  
HETATM   62  H30 UNL     1      -5.945  -1.128  -2.601  1.00  0.00           H  
HETATM   63  H31 UNL     1      -5.394  -2.639  -1.856  1.00  0.00           H  
HETATM   64  H32 UNL     1      -6.862  -2.117  -0.227  1.00  0.00           H  
HETATM   65  H33 UNL     1      -7.662   0.013   0.044  1.00  0.00           H  
HETATM   66  H34 UNL     1      -6.555   0.525   1.686  1.00  0.00           H  
HETATM   67  H35 UNL     1      -7.193  -1.149   1.714  1.00  0.00           H  
HETATM   68  H36 UNL     1      -5.714  -0.730   2.738  1.00  0.00           H  
HETATM   69  H37 UNL     1      -4.801  -2.432   2.059  1.00  0.00           H  
HETATM   70  H38 UNL     1      -4.660  -2.973   0.382  1.00  0.00           H  
HETATM   71  H39 UNL     1      -3.411  -1.851   1.135  1.00  0.00           H  
HETATM   72  H40 UNL     1      -1.757  -1.026  -2.239  1.00  0.00           H  
HETATM   73  H41 UNL     1       0.417   0.001  -2.490  1.00  0.00           H  
HETATM   74  H42 UNL     1       0.466  -1.148  -1.149  1.00  0.00           H  
HETATM   75  H43 UNL     1       1.617   2.818  -1.007  1.00  0.00           H  
HETATM   76  H44 UNL     1       0.572   2.198  -2.414  1.00  0.00           H  
HETATM   77  H45 UNL     1      -0.103   3.042  -1.023  1.00  0.00           H  
HETATM   78  H46 UNL     1       8.203  -1.666   1.332  1.00  0.00           H  
HETATM   79  H47 UNL     1       7.878   0.272  -0.794  1.00  0.00           H  
HETATM   80  H48 UNL     1       8.398  -1.260  -1.536  1.00  0.00           H  
HETATM   81  H49 UNL     1       9.373  -0.509  -0.250  1.00  0.00           H  
HETATM   82  H50 UNL     1       7.036  -2.699  -1.266  1.00  0.00           H  
HETATM   83  H51 UNL     1       8.038  -3.522  -0.028  1.00  0.00           H  
HETATM   84  H52 UNL     1       6.257  -3.252   0.304  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   30
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6    7   39
CONECT    6   40   41   42
CONECT    7    8   28   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   12   28
CONECT   11   48   49   50
CONECT   12   13   25   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   22   56
CONECT   16   17   18   25
CONECT   17   57   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   22   64
CONECT   21   65
CONECT   22   23   24
CONECT   23   66   67   68
CONECT   24   69   70   71
CONECT   25   26   26
CONECT   26   27   72
CONECT   27   28   73   74
CONECT   28   29
CONECT   29   75   76   77
CONECT   30   31   32   78
CONECT   31   79   80   81
CONECT   32   82   83   84
END

HMDB0035211
     RDKit          3D
3beta-24-Methylenelanost-9(11)-en-3-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
    6.0792   -0.5627    2.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905   -0.8593    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -0.5816   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093    0.0655    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    0.3982   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    1.3237   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.6882    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    1.8020    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    2.1122    1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082    1.0460    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -0.2164    1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    1.3940    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    1.5950    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696    0.7575    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    0.3410    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    0.2218   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168    1.3014   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -1.0735   -1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -1.5349   -1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2231   -1.2275   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1252   -0.1938   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499   -0.9339    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2737   -0.5303    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -2.0777    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.4056   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -0.2765   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -0.1622   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    0.9622   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    2.2820   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -1.5086    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -0.7018   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1633   -2.8445   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468   -0.0876    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533   -0.8036    2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -1.5490   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458    0.1302   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    0.9987    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960   -0.6613    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312   -0.5882   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113    0.8118   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    2.2804   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    1.4534   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -0.2546    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.6845    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    1.4297    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    3.1375    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    2.0878    2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -0.1817    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -1.1424    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.4434    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    2.3717   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321    1.4193    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    2.6808    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160    1.3297    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   -0.1510    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901    1.0826    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014    2.2783   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336    1.2837   -2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    1.0158   -2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029   -0.9349   -2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -1.8562   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452   -1.1281   -2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -2.6385   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8617   -2.1173   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6617    0.0127    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5546    0.5248    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1930   -1.1493    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142   -0.7302    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013   -2.4320    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -2.9725    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110   -1.8509    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -1.0264   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    0.0007   -2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -1.1478   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    2.8180   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    2.1981   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    3.0418   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030   -1.6659    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    0.2722   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984   -1.2603   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3727   -0.5086   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359   -2.6993   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -3.5224   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573   -3.2517    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 16 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 30 32  1  0
 28  7  1  0
 28 10  1  0
 25 12  1  0
 22 15  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b-24-Methylenelanost-9(11)-en-3-ol	Generator
3Β-24-methylenelanost-9(11)-en-3-ol	Generator
Agrostophyllinol	HMDB

Chemical Formula

C₃₁H₅₂O

Average Molecular Weight

440.744

Monoisotopic Molecular Weight

440.401816286

IUPAC Name

2,6,6,11,15-pentamethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

Traditional Name

2,6,6,11,15-pentamethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

CAS Registry Number

52222-75-0

SMILES

CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3

InChI Key

BEEARZYDKRRUMX-UHFFFAOYSA-N

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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0035211)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035211)

Cellular substructure

Membrane (HMDB: HMDB0035211)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035211)

Source

Endogenous

Endogenous (HMDB: HMDB0035211)

Animal

Animal (HMDB: HMDB0035211)

Exogenous

Food

Food (HMDB: HMDB0035211)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035211)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035211)

Cellular process

Cell signaling (HMDB: HMDB0035211)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035211)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035211)

Nutrient

Nutrient (HMDB: HMDB0035211)

Molecular messenger

Signaling molecule (HMDB: HMDB0035211)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035211)

Emulsifier (HMDB: HMDB0035211)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	178.5 - 179.5 °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	9.2e-05 g/L	ALOGPS
logP	7.92	ALOGPS
logP	8.1	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.29 m³·mol⁻¹	ChemAxon
Polarizability	56.09 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	206.064	31661259
DarkChem	[M-H]-	201.372	31661259
DeepCCS	[M-2H]-	244.784	30932474
DeepCCS	[M+Na]+	220.094	30932474
AllCCS	[M+H]+	217.4	32859911
AllCCS	[M+H-H2O]+	215.6	32859911
AllCCS	[M+NH4]+	219.0	32859911
AllCCS	[M+Na]+	219.5	32859911
AllCCS	[M-H]-	215.9	32859911
AllCCS	[M+Na-2H]-	218.3	32859911
AllCCS	[M+HCOO]-	221.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3beta-24-Methylenelanost-9(11)-en-3-ol	CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	2986.4	Standard polar	33892256
3beta-24-Methylenelanost-9(11)-en-3-ol	CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	3300.2	Standard non polar	33892256
3beta-24-Methylenelanost-9(11)-en-3-ol	CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	3405.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3beta-24-Methylenelanost-9(11)-en-3-ol,1TMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)C(C)C	3489.0	Semi standard non polar	33892256
3beta-24-Methylenelanost-9(11)-en-3-ol,1TBDMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)C(C)C	3716.6	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 - 3beta-24-Methylenelanost-9(11)-en-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-2015900000-29dcd84d5be5739a0b30	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0002-2001900000-a34739b79c8ff652ac41	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 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 - 3beta-24-Methylenelanost-9(11)-en-3-ol 10V, Positive-QTOF	splash10-006x-1003900000-2eb21fbcf1903913dcb6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 20V, Positive-QTOF	splash10-008l-6129400000-a0d858cd88c116e6cfa5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 40V, Positive-QTOF	splash10-015i-9267400000-b8d63c6f228a7e2a9a2b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 10V, Negative-QTOF	splash10-000i-0000900000-6fba3d5b7a65a61ddec9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 20V, Negative-QTOF	splash10-000i-0000900000-576a36449f5f18999051	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 40V, Negative-QTOF	splash10-00di-2004900000-8eedceb2b4220e1289e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 10V, Negative-QTOF	splash10-000i-0000900000-6abf4200d93b5ca719d0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 20V, Negative-QTOF	splash10-000i-0000900000-db189ebe84f56defc304	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 40V, Negative-QTOF	splash10-000i-0003900000-cae9bf8242aedc86e25a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 10V, Positive-QTOF	splash10-001i-9001100000-5d305d67231d8e846109	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 20V, Positive-QTOF	splash10-0a4i-9100000000-5bc3ea6432f2ee22d725	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 40V, Positive-QTOF	splash10-05o0-9201000000-adb6286ef386c97d37de	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

FDB013858

KNApSAcK ID

C00036696

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76059088

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3beta-24-Methylenelanost-9(11)-en-3-ol (HMDB0035211)

MOL for HMDB0035211 (3beta-24-Methylenelanost-9(11)-en-3-ol)

3D MOL for HMDB0035211 (3beta-24-Methylenelanost-9(11)-en-3-ol)

3D SDF for HMDB0035211 (3beta-24-Methylenelanost-9(11)-en-3-ol)

3D-SDF for HMDB0035211 (3beta-24-Methylenelanost-9(11)-en-3-ol)

PDB for HMDB0035211 (3beta-24-Methylenelanost-9(11)-en-3-ol)

3D PDB for HMDB0035211 (3beta-24-Methylenelanost-9(11)-en-3-ol)

SMILES for HMDB0035211 (3beta-24-Methylenelanost-9(11)-en-3-ol)

INCHI for HMDB0035211 (3beta-24-Methylenelanost-9(11)-en-3-ol)

Structure for HMDB0035211 (3beta-24-Methylenelanost-9(11)-en-3-ol)

3D Structure for HMDB0035211 (3beta-24-Methylenelanost-9(11)-en-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra