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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:44:01 UTC

Update Date

2021-09-26 23:18:08 UTC

HMDB ID

HMDB0260180

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

Description

11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(prop-1-yn-1-yl)estra-4,9-dien-3-one belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(prop-1-yn-1-yl)estra-4,9-dien-3-one is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). (8s,11r,13r,14s,17s)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-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,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-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

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


  Mrv1533004241523102D          

 32 36  0  0  0  0            999 V2000
   -1.5115   -2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  0  0  0  0
  8 31  1  0  0  0  0
  4 32  1  0  0  0  0
M  END

HMDB0260180
     RDKit          3D
(8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-pro...
 67 71  0  0  0  0  0  0  0  0999 V2000
   -1.1118   -5.4407    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -4.2366    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5268   -2.2797   -2.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162   -1.8320    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6523    4.8604    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    5.0187   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241523102D          

 32 36  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0260180

> <DATABASE_NAME>
hmdb

> <SMILES>
CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(CC12C)C1=CC=C(C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3

> <INCHI_KEY>
VKHAHZOOUSRJNA-UHFFFAOYSA-N

> <FORMULA>
C29H35NO2

> <MOLECULAR_WEIGHT>
429.604

> <EXACT_MASS>
429.266779371

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.90574981524271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,6-dien-5-one

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
5.133287652333334

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.026453111194126

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865694260449281

> <JCHEM_PKA_STRONGEST_BASIC>
4.8896310300256856

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
132.5809

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260180
     RDKit          3D
(8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-pro...
 67 71  0  0  0  0  0  0  0  0999 V2000
   -1.1118   -5.4407    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -4.2366    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -3.2467   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -2.0605   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268   -2.2797   -2.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162   -1.8320    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   -0.3323    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -0.1566    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890    1.2065    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    2.2749   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198    3.5658    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    3.6552    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    4.8604    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    5.0187   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    5.9259   -0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    4.0293    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    2.5967    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    2.4665    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.2360    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -0.0480    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -0.2903    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -0.7178    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -1.0267    1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -0.9026    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -1.2249    0.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -2.5936   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311   -0.1866    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -0.4768   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -0.1779   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -1.0428   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -0.8004   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -0.0241   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -5.9994   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   -6.1358    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -5.1047    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -3.2313   -2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391   -2.0780   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -2.3911    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097   -0.1964    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439    0.2495   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -0.8267    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    1.4421    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    2.4561   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    2.1001   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    4.4377    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    3.3520    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    5.7243    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    4.1934    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    4.1139    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    1.9930    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    2.5782   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -0.5274    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -0.8223    2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -1.3601    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732   -2.9486   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536   -2.6310   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198   -3.2644    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4503    0.0023    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -0.5169   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839    0.7305   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954   -0.3923   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    0.1518   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -1.0188   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -2.0798   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -0.7968   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    0.6310   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829    0.4275   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
 31 32  1  0
 31  4  1  0
 31  8  1  0
 19  9  1  0
 29 21  1  0
 18 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.821  -4.075   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.306  -4.346   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.210  -4.618   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.767  -2.755   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.244  -1.307   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.237  -0.129   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.752  -0.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.276  -1.849   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.283  -3.026   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.745   0.777   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      11.261   0.506   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.222   2.225   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.838  -3.353   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8   32                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    4    9   31                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    7   11                                                  
CONECT   22   10   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    8                                                            
CONECT   32    4                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0260180
HETATM    1  C1  UNL     1      -1.112  -5.441   0.502  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.816  -4.237   0.032  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.372  -3.247  -0.356  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.068  -2.060  -0.828  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.527  -2.280  -2.126  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.316  -1.832   0.021  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.259  -0.332   0.358  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.780  -0.157   0.496  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.289   1.207   0.718  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.989   2.275  -0.053  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.620   3.566   0.711  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.128   3.655   0.439  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.652   4.860   0.213  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.759   5.019  -0.053  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.165   5.926  -0.806  1.00  0.00           O  
HETATM   16  C14 UNL     1       1.646   4.029   0.636  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.190   2.597   0.233  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.274   2.467   0.413  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.785   1.236   0.532  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.161  -0.048   0.522  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.251  -0.290   0.361  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.998  -0.718   1.436  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.332  -1.027   1.376  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.973  -0.903   0.162  1.00  0.00           C  
HETATM   25  N1  UNL     1       5.355  -1.225   0.110  1.00  0.00           N  
HETATM   26  C23 UNL     1       5.717  -2.594  -0.194  1.00  0.00           C  
HETATM   27  C24 UNL     1       6.331  -0.187   0.360  1.00  0.00           C  
HETATM   28  C25 UNL     1       3.258  -0.477  -0.938  1.00  0.00           C  
HETATM   29  C26 UNL     1       1.916  -0.178  -0.827  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.803  -1.043  -0.485  1.00  0.00           C  
HETATM   31  C28 UNL     1      -2.238  -0.800  -0.736  1.00  0.00           C  
HETATM   32  C29 UNL     1      -2.496  -0.024  -2.012  1.00  0.00           C  
HETATM   33  H1  UNL     1      -0.658  -5.999  -0.342  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.798  -6.136   1.026  1.00  0.00           H  
HETATM   35  H3  UNL     1      -0.316  -5.105   1.199  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.806  -3.231  -2.174  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.239  -2.078  -0.507  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.174  -2.391   0.971  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.710  -0.196   1.362  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.744   0.249  -0.417  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.481  -0.827   1.356  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.495   1.442   1.813  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.595   2.456  -1.070  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.061   2.100  -0.013  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.124   4.438   0.305  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.797   3.352   1.778  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.334   5.724   0.227  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.666   4.193   0.232  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.634   4.114   1.720  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.763   1.993   0.935  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.495   2.578  -0.824  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.524  -0.527   1.525  1.00  0.00           H  
HETATM   53  H21 UNL     1       1.509  -0.822   2.404  1.00  0.00           H  
HETATM   54  H22 UNL     1       3.850  -1.360   2.281  1.00  0.00           H  
HETATM   55  H23 UNL     1       4.973  -2.949  -0.960  1.00  0.00           H  
HETATM   56  H24 UNL     1       6.754  -2.631  -0.620  1.00  0.00           H  
HETATM   57  H25 UNL     1       5.620  -3.264   0.691  1.00  0.00           H  
HETATM   58  H26 UNL     1       6.450   0.002   1.463  1.00  0.00           H  
HETATM   59  H27 UNL     1       7.310  -0.517  -0.078  1.00  0.00           H  
HETATM   60  H28 UNL     1       5.984   0.730  -0.174  1.00  0.00           H  
HETATM   61  H29 UNL     1       3.795  -0.392  -1.872  1.00  0.00           H  
HETATM   62  H30 UNL     1       1.409   0.152  -1.723  1.00  0.00           H  
HETATM   63  H31 UNL     1      -0.229  -1.019  -1.450  1.00  0.00           H  
HETATM   64  H32 UNL     1      -0.650  -2.080  -0.102  1.00  0.00           H  
HETATM   65  H33 UNL     1      -2.537  -0.797  -2.836  1.00  0.00           H  
HETATM   66  H34 UNL     1      -1.660   0.631  -2.297  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.483   0.428  -1.980  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    6   31
CONECT    5   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   31   41
CONECT    9   10   19   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   13   18
CONECT   13   14   47
CONECT   14   15   15   16
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   19
CONECT   19   20
CONECT   20   21   30   52
CONECT   21   22   22   29
CONECT   22   23   53
CONECT   23   24   24   54
CONECT   24   25   28
CONECT   25   26   27
CONECT   26   55   56   57
CONECT   27   58   59   60
CONECT   28   29   29   61
CONECT   29   62
CONECT   30   31   63   64
CONECT   31   32
CONECT   32   65   66   67
END

HMDB0260180
     RDKit          3D
(8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-pro...
 67 71  0  0  0  0  0  0  0  0999 V2000
   -1.1118   -5.4407    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -4.2366    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -3.2467   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -2.0605   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268   -2.2797   -2.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162   -1.8320    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   -0.3323    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -0.1566    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890    1.2065    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    2.2749   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198    3.5658    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    3.6552    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    4.8604    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    5.0187   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    5.9259   -0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    4.0293    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    2.5967    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    2.4665    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.2360    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -0.0480    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -0.2903    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -0.7178    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -1.0267    1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -0.9026    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -1.2249    0.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -2.5936   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311   -0.1866    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -0.4768   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -0.1779   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -1.0428   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -0.8004   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -0.0241   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -5.9994   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   -6.1358    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -5.1047    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -3.2313   -2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391   -2.0780   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -2.3911    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097   -0.1964    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439    0.2495   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -0.8267    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    1.4421    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    2.4561   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    2.1001   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    4.4377    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    3.3520    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    5.7243    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    4.1934    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    4.1139    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    1.9930    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    2.5782   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -0.5274    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -0.8223    2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -1.3601    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732   -2.9486   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536   -2.6310   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198   -3.2644    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4503    0.0023    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -0.5169   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839    0.7305   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954   -0.3923   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    0.1518   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -1.0188   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -2.0798   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -0.7968   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    0.6310   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829    0.4275   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
 31 32  1  0
 31  4  1  0
 31  8  1  0
 19  9  1  0
 29 21  1  0
 18 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₅NO₂

Average Molecular Weight

429.604

Monoisotopic Molecular Weight

429.266779371

IUPAC Name

17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,6-dien-5-one

Traditional Name

17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,6-dien-5-one

CAS Registry Number

Not Available

SMILES

CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(CC12C)C1=CC=C(C=C1)N(C)C

InChI Identifier

InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3

InChI Key

VKHAHZOOUSRJNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

3-oxosteroid
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Cyclohexenone
Benzenoid
Monocyclic benzene moiety
Ynone
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Tertiary amine
Ketone
Alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Amine
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.33	ALOGPS
logP	5.13	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	4.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	132.58 m³·mol⁻¹	ChemAxon
Polarizability	50.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	207.914	32859911
AllCCS	[M+H-H2O]+	205.688	32859911
AllCCS	[M+Na]+	210.548	32859911
AllCCS	[M+NH4]+	209.962	32859911
AllCCS	[M-H]-	212.773	32859911
AllCCS	[M+Na-2H]-	213.547	32859911
AllCCS	[M+HCOO]-	214.557	32859911
DeepCCS	[M-2H]-	236.693	30932474
DeepCCS	[M+Na]+	211.971	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one	CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(CC12C)C1=CC=C(C=C1)N(C)C	5096.6	Standard polar	33892256
(8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one	CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(CC12C)C1=CC=C(C=C1)N(C)C	3871.1	Standard non polar	33892256
(8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one	CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(CC12C)C1=CC=C(C=C1)N(C)C	4128.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #1	CC#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C(C3=CC=C(N(C)C)C=C3)CC21C	3922.1	Semi standard non polar	33892256
(8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #1	CC#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C(C3=CC=C(N(C)C)C=C3)CC21C	3941.0	Standard non polar	33892256
(8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #1	CC#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C(C3=CC=C(N(C)C)C=C3)CC21C	4137.7	Standard polar	33892256
(8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1	CC#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C(C3=CC=C(N(C)C)C=C3)CC21C	4392.2	Semi standard non polar	33892256
(8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1	CC#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C(C3=CC=C(N(C)C)C=C3)CC21C	4445.1	Standard non polar	33892256
(8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1	CC#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C(C3=CC=C(N(C)C)C=C3)CC21C	4291.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gxt-0367900000-da33ed170da8cff34347	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

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

4196

PDB ID

Not Available

ChEBI ID

91715

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

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 ]

Showing metabocard for (8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (HMDB0260180)

MOL for HMDB0260180 ((8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

3D MOL for HMDB0260180 ((8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

3D SDF for HMDB0260180 ((8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

3D-SDF for HMDB0260180 ((8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

PDB for HMDB0260180 ((8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

3D PDB for HMDB0260180 ((8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

SMILES for HMDB0260180 ((8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

INCHI for HMDB0260180 ((8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

Structure for HMDB0260180 ((8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

3D Structure for HMDB0260180 ((8S,11R,13R,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra