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Showing metabocard for (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (HMDB0260197)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 23:45:59 UTC
Update Date2021-09-26 23:18:10 UTC
HMDB IDHMDB0260197
Secondary Accession NumbersNone
Metabolite Identification
Common Name(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Description14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-1-nonyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Based on a literature review very few articles have been published on 14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-1-nonyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (8s,9s,10s,11s,13s,14s,17r)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0260197 ((8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)


  Mrv1652309122101462D          

 35 38  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0260197 ((8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

HMDB0260197
     RDKit          3D
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimeth...
 83 86  0  0  0  0  0  0  0  0999 V2000
    9.0015    0.2818   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5444    0.6260   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8198    0.3243   -1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3574    0.7282   -1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    0.4723   -2.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D SDF for HMDB0260197 ((8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)


  Mrv1652309122101462D          

 35 38  0  0  0  0            999 V2000
    5.0040    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1686    0.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8565    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949    0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2833   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6586    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6081    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2960    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0344    2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0849    1.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8232    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8737    0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6120    0.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1858   -0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4474    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3969    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090    0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6492    3.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8250    3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362    2.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0260197

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC12C(O)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-4-5-6-7-8-9-10-15-29-24(12-11-21-18-22(32)13-16-27(21,29)2)23-14-17-30(35,26(34)20-31)28(23,3)19-25(29)33/h18,23-25,31,33,35H,4-17,19-20H2,1-3H3

> <INCHI_KEY>
UKTFAXVSENNPCV-UHFFFAOYSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.770553201357984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-1-nonyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.209716604666667

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.837186588591859

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.583062539482832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.954604675738035

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
138.6061

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-1-nonyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0260197 ((8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

HMDB0260197
     RDKit          3D
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimeth...
 83 86  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0260197 ((8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       9.341   0.607   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.719  -0.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.381   0.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.665   0.933   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.044   0.246   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.328   1.096   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.196  -0.024   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.557   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.896   2.797   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.802   4.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.086   5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.464   4.497   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.558   2.960   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.937   2.273   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.031   0.736   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      25.409   0.049   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.747  -0.115   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.368   0.572   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.274   2.110   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.990   1.259   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.424   5.021   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.012   6.505   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.473   6.572   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.934   5.129   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.139   4.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.234   2.633   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.612   1.946   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.706   0.409   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.774   3.459   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.439   5.499   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.371   4.389   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.012   6.978   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.517   7.348   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.843   4.042   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20   28                                             
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   10   21                                             
CONECT   21   20                                                            
CONECT   22   11   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31   35                                             
CONECT   26   25   22   27   30                                             
CONECT   27   26   28                                                       
CONECT   28   27   10   29                                                  
CONECT   29   28                                                            
CONECT   30   26                                                            
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   25                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END
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3D PDB for HMDB0260197 ((8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

COMPND    HMDB0260197
HETATM    1  C1  UNL     1       9.002   0.282  -0.758  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.544   0.626  -0.685  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.820   0.324  -1.994  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.357   0.728  -1.755  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.552   0.472  -2.984  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.114   0.873  -2.751  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.569   0.068  -1.623  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.075   0.461  -1.360  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.700  -0.409  -0.241  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.694  -0.347   0.347  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.953   0.988   0.912  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.194   2.041   0.419  1.00  0.00           O  
HETATM   13  C12 UNL     1      -2.382   1.451   0.995  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.201   1.161  -0.181  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.957   2.272  -1.217  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.993  -0.182  -0.805  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.080  -1.103  -0.349  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.011  -0.270   0.505  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.693   1.147   0.043  1.00  0.00           C  
HETATM   20  O2  UNL     1      -5.260   1.229  -1.252  1.00  0.00           O  
HETATM   21  C19 UNL     1      -5.214   2.182   0.925  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.871   2.259   2.078  1.00  0.00           O  
HETATM   23  C20 UNL     1      -6.192   3.175   0.410  1.00  0.00           C  
HETATM   24  O4  UNL     1      -6.568   4.085   1.418  1.00  0.00           O  
HETATM   25  C21 UNL     1      -1.608  -0.711  -0.782  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.584  -2.114  -1.247  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.301  -3.180  -0.276  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.718  -2.744   1.000  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.231  -3.723   1.779  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.385  -3.483   3.079  1.00  0.00           C  
HETATM   31  O5  UNL     1       0.712  -4.429   3.845  1.00  0.00           O  
HETATM   32  C27 UNL     1       0.627  -2.100   3.501  1.00  0.00           C  
HETATM   33  C28 UNL     1       0.701  -1.284   2.207  1.00  0.00           C  
HETATM   34  C29 UNL     1      -0.631  -1.354   1.472  1.00  0.00           C  
HETATM   35  C30 UNL     1      -1.659  -1.182   2.550  1.00  0.00           C  
HETATM   36  H1  UNL     1       9.540   1.011  -0.090  1.00  0.00           H  
HETATM   37  H2  UNL     1       9.164  -0.728  -0.362  1.00  0.00           H  
HETATM   38  H3  UNL     1       9.384   0.423  -1.790  1.00  0.00           H  
HETATM   39  H4  UNL     1       7.016   0.049   0.101  1.00  0.00           H  
HETATM   40  H5  UNL     1       7.362   1.708  -0.448  1.00  0.00           H  
HETATM   41  H6  UNL     1       6.835  -0.782  -2.132  1.00  0.00           H  
HETATM   42  H7  UNL     1       7.249   0.871  -2.845  1.00  0.00           H  
HETATM   43  H8  UNL     1       5.056   0.115  -0.876  1.00  0.00           H  
HETATM   44  H9  UNL     1       5.342   1.777  -1.451  1.00  0.00           H  
HETATM   45  H10 UNL     1       4.636  -0.583  -3.266  1.00  0.00           H  
HETATM   46  H11 UNL     1       4.996   1.075  -3.803  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.549   0.552  -3.675  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.996   1.952  -2.599  1.00  0.00           H  
HETATM   49  H14 UNL     1       2.515  -0.990  -1.953  1.00  0.00           H  
HETATM   50  H15 UNL     1       3.045   0.219  -0.654  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.636   0.179  -2.368  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.113   1.527  -1.265  1.00  0.00           H  
HETATM   53  H18 UNL     1       1.457  -0.229   0.566  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.805  -1.464  -0.638  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.639   0.977   2.013  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.724   2.873   0.306  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.881   1.148   1.934  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.343   2.580   1.105  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.921   3.256  -0.721  1.00  0.00           H  
HETATM   60  H25 UNL     1      -1.991   2.043  -1.708  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.743   2.293  -1.979  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.294   0.004  -1.897  1.00  0.00           H  
HETATM   63  H28 UNL     1      -3.687  -1.920   0.279  1.00  0.00           H  
HETATM   64  H29 UNL     1      -4.630  -1.613  -1.172  1.00  0.00           H  
HETATM   65  H30 UNL     1      -6.088  -0.495   0.275  1.00  0.00           H  
HETATM   66  H31 UNL     1      -4.822  -0.341   1.586  1.00  0.00           H  
HETATM   67  H32 UNL     1      -6.227   1.103  -1.212  1.00  0.00           H  
HETATM   68  H33 UNL     1      -5.789   3.739  -0.464  1.00  0.00           H  
HETATM   69  H34 UNL     1      -7.128   2.684   0.071  1.00  0.00           H  
HETATM   70  H35 UNL     1      -5.757   4.599   1.686  1.00  0.00           H  
HETATM   71  H36 UNL     1      -1.144  -0.120  -1.654  1.00  0.00           H  
HETATM   72  H37 UNL     1      -0.884  -2.276  -2.127  1.00  0.00           H  
HETATM   73  H38 UNL     1      -2.587  -2.364  -1.719  1.00  0.00           H  
HETATM   74  H39 UNL     1      -2.216  -3.785   0.007  1.00  0.00           H  
HETATM   75  H40 UNL     1      -0.609  -3.977  -0.690  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.278  -4.762   1.465  1.00  0.00           H  
HETATM   77  H42 UNL     1       1.682  -2.055   3.908  1.00  0.00           H  
HETATM   78  H43 UNL     1      -0.007  -1.683   4.264  1.00  0.00           H  
HETATM   79  H44 UNL     1       1.022  -0.300   2.503  1.00  0.00           H  
HETATM   80  H45 UNL     1       1.527  -1.800   1.673  1.00  0.00           H  
HETATM   81  H46 UNL     1      -2.696  -1.154   2.244  1.00  0.00           H  
HETATM   82  H47 UNL     1      -1.381  -0.401   3.309  1.00  0.00           H  
HETATM   83  H48 UNL     1      -1.622  -2.142   3.158  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   25   34
CONECT   11   12   13   55
CONECT   12   56
CONECT   13   14   57   58
CONECT   14   15   16   19
CONECT   15   59   60   61
CONECT   16   17   25   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   21
CONECT   20   67
CONECT   21   22   22   23
CONECT   23   24   68   69
CONECT   24   70
CONECT   25   26   71
CONECT   26   27   72   73
CONECT   27   28   74   75
CONECT   28   29   29   34
CONECT   29   30   76
CONECT   30   31   31   32
CONECT   32   33   77   78
CONECT   33   34   79   80
CONECT   34   35
CONECT   35   81   82   83
END
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SMILES for HMDB0260197 ((8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

CCCCCCCCCC12C(O)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC21C
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INCHI for HMDB0260197 ((8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

InChI=1S/C30H48O5/c1-4-5-6-7-8-9-10-15-29-24(12-11-21-18-22(32)13-16-27(21,29)2)23-14-17-30(35,26(34)20-31)28(23,3)19-25(29)33/h18,23-25,31,33,35H,4-17,19-20H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC30H48O5
Average Molecular Weight488.709
Monoisotopic Molecular Weight488.350174646
IUPAC Name14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-1-nonyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
Traditional Name14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-1-nonyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC12C(O)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC21C
InChI Identifier
InChI=1S/C30H48O5/c1-4-5-6-7-8-9-10-15-29-24(12-11-21-18-22(32)13-16-27(21,29)2)23-14-17-30(35,26(34)20-31)28(23,3)19-25(29)33/h18,23-25,31,33,35H,4-17,19-20H2,1-3H3
InChI KeyUKTFAXVSENNPCV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassHydroxysteroids
Direct Parent21-hydroxysteroids
Alternative Parents
Substituents
  • 21-hydroxysteroid
  • 20-oxosteroid
  • Androgen-skeleton
  • Androstane-skeleton
  • 17-hydroxysteroid
  • 11-hydroxysteroid
  • Oxosteroid
  • 3-oxosteroid
  • 3-oxo-delta-4-steroid
  • Delta-4-steroid
  • Cyclohexenone
  • Tertiary alcohol
  • Cyclic alcohol
  • Alpha-hydroxy ketone
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.71ALOGPS
logP5.21ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)12.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity138.61 m³·mol⁻¹ChemAxon
Polarizability57.77 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+220.0432859911
AllCCS[M+H-H2O]+218.53832859911
AllCCS[M+Na]+221.79532859911
AllCCS[M+NH4]+221.40632859911
AllCCS[M-H]-218.42332859911
AllCCS[M+Na-2H]-220.9132859911
AllCCS[M+HCOO]-223.79832859911
DeepCCS[M-2H]-254.84630932474
DeepCCS[M+Na]+230.58130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-oneCCCCCCCCCC12C(O)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC21C3484.3Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-oneCCCCCCCCCC12C(O)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC21C3771.3Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-oneCCCCCCCCCC12C(O)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC21C3985.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC12C4240.4Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC12C3932.2Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC12C4444.0Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO)C1CCC1=CC(=O)CCC12C4203.1Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO)C1CCC1=CC(=O)CCC12C3879.8Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO)C1CCC1=CC(=O)CCC12C4354.3Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4240.4Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3972.8Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4406.5Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4037.0Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3840.3Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4443.4Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4141.5Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3934.7Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4442.9Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4235.1Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3931.4Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4266.6Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3993.5Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3845.3Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4314.6Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4058.8Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3900.4Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4310.7Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4000.3Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3890.2Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4380.8Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #5CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4065.0Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #5CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3965.8Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #5CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4377.8Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #6CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3899.3Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #6CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3876.2Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #6CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4431.7Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3965.7Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3887.0Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4216.2Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4068.5Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3933.4Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4192.5Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3864.9Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3872.5Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4274.7Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3876.0Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3914.5Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4355.6Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #5CCCCCCCCCC12C(O)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3956.1Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #5CCCCCCCCCC12C(O)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4001.1Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #5CCCCCCCCCC12C(O)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4325.6Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,5TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3852.0Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,5TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3886.8Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,5TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4177.6Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC12C4467.9Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC12C4192.5Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC12C4569.5Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C1CCC1=CC(=O)CCC12C4671.0Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C1CCC1=CC(=O)CCC12C4350.6Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C1CCC1=CC(=O)CCC12C4518.7Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4700.0Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4442.1Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4587.6Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4546.9Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4298.9Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4631.1Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4632.6Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4343.3Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4616.5Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4910.3Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4567.5Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4449.8Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4753.8Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4439.5Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4502.3Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4801.0Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4464.9Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4488.9Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4751.7Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4490.0Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4599.6Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #5CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4801.5Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #5CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4545.7Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #5CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4575.9Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #6CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4633.6Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #6CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4422.1Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #6CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4648.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abl-4704900000-260437e72b8f384a56592021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]