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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:59:52 UTC

Update Date

2021-09-26 22:57:45 UTC

HMDB ID

HMDB0247844

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

Description

14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl hexanoate belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. 14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl hexanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). [(8r,9s,10r,13s,14s,17s)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] hexanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate 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


  Mrv1533004171502562D          

 31 34  0  0  0  0            999 V2000
    5.8522    0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9956    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101    0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4246    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4246    1.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1391    0.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8535    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4666    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0096   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3150   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7999   -1.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4643   -2.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9493   -2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6137   -3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0986   -4.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7932   -3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083   -3.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6439   -2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8234   -2.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589   -1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3385   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8535   -1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1891   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3686    1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7042    1.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6541    1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0247844
     RDKit          3D
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15...
 71 74  0  0  0  0  0  0  0  0999 V2000
    7.9975   -0.5677    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163   -1.2277   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643   -1.6355    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589   -0.4966    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    0.5679    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    0.0637    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.1323    0.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    0.8416   -0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    0.5223   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    1.7848   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    3.0527   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    1.8077   -2.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.5854   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -0.9544   -1.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -0.8449   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -0.9394    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -2.1998   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395   -2.0555   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104   -1.0736   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -1.4750    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677   -0.5153    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2262   -0.8184    2.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2770    0.9188    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    1.1910    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    0.3230   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513    0.9058   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    0.3335   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    1.3799    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    1.6026    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    0.3721    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    0.0409    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0689   -0.4369    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970   -1.1358   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544    0.4256   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369   -0.6186   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828   -2.1640   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210   -2.3024    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568   -2.2716    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224   -0.0637    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -0.9367    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    1.0926    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.3424    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    2.7352   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    3.6400   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    3.6470   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -0.2952   -2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -1.5030   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -2.0005   -2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.3069   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -1.7468    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -0.9443    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -2.9211    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -2.7710   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.6759   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461   -3.0238   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0716   -2.5130    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7122    1.5774    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8043    1.1251   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    1.0308    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036    2.2485    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7945    0.5621   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    0.4451   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    1.9973   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    0.6517   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    2.3588    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.9706    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    2.3911   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    2.0757    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    0.6850    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    0.4594    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -1.0175    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30  9  1  0
 30 15  1  0
 27 16  1  0
 25 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
M  END


  Mrv1533004171502562D          

 31 34  0  0  0  0            999 V2000
    5.8522    0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9956    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101    0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4246    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4246    1.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1391    0.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8535    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4666    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0096   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3150   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7999   -1.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4643   -2.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9493   -2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6137   -3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0986   -4.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7932   -3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083   -3.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6439   -2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8234   -2.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589   -1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3385   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8535   -1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1891   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3686    1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7042    1.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6541    1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247844

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3

> <INCHI_KEY>
DOMWKUIIPQCAJU-UHFFFAOYSA-N

> <FORMULA>
C27H40O4

> <MOLECULAR_WEIGHT>
428.613

> <EXACT_MASS>
428.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.81228234140701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl hexanoate

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.876546530000002

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.109766884828296

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.807032148810006

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814718723811236

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
121.68669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247844
     RDKit          3D
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15...
 71 74  0  0  0  0  0  0  0  0999 V2000
    7.9975   -0.5677    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163   -1.2277   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643   -1.6355    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589   -0.4966    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    0.5679    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    0.0637    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.1323    0.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    0.8416   -0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    0.5223   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    1.7848   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    3.0527   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    1.8077   -2.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.5854   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -0.9544   -1.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -0.8449   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -0.9394    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -2.1998   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395   -2.0555   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104   -1.0736   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -1.4750    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677   -0.5153    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2262   -0.8184    2.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2770    0.9188    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    1.1910    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    0.3230   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513    0.9058   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    0.3335   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    1.3799    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    1.6026    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    0.3721    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    0.0409    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0689   -0.4369    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970   -1.1358   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544    0.4256   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369   -0.6186   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828   -2.1640   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210   -2.3024    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568   -2.2716    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224   -0.0637    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -0.9367    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    1.0926    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.3424    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    2.7352   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    3.6400   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    3.6470   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -0.2952   -2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -1.5030   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -2.0005   -2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.3069   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -1.7468    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -0.9443    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -2.9211    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -2.7710   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.6759   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461   -3.0238   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0716   -2.5130    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7122    1.5774    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8043    1.1251   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    1.0308    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036    2.2485    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7945    0.5621   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    0.4451   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    1.9973   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    0.6517   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    2.3588    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.9706    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    2.3911   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    2.0757    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    0.6850    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    0.4594    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -1.0175    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30  9  1  0
 30 15  1  0
 27 16  1  0
 25 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.924   0.075   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.258   0.845   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.592   0.075   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.925   0.845   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.259   0.075   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.593   0.845   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      17.593   2.385   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      18.926   0.075   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      20.260   0.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.404   1.876   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.738   1.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.418  -0.401   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.323  -1.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.855  -1.486   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.760  -2.731   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.133  -4.138   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.039  -5.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.412  -6.791   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.317  -8.037   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      23.881  -6.952   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.975  -5.706   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.602  -4.299   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.070  -4.460   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.697  -3.053   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.165  -3.214   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.260  -1.968   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.886  -0.562   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.346  -0.562   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.355   2.091   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.981   3.498   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.021   2.861   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   27   29                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   13   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    9   12   28                                             
CONECT   28   27                                                            
CONECT   29    9   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0250965
HETATM    1  C1  UNL     1      -6.997   0.311   2.068  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.085  -0.533   0.850  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.949  -1.465   0.678  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.600  -0.917   0.489  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.009  -0.077   1.549  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.615   0.322   1.125  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.710   0.372   1.977  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.262   0.636  -0.120  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.166   0.990  -0.817  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.737   1.354  -2.195  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.178   1.373  -2.407  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.962   1.615  -3.054  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.454   2.236  -0.386  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.784   2.229  -1.248  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.083   0.792  -1.565  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.414   0.346  -1.046  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.050  -0.741  -1.842  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.524  -0.651  -1.633  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.789  -0.110  -0.244  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.937   0.544  -0.113  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.324   1.114   1.158  1.00  0.00           C  
HETATM   22  O4  UNL     1       7.113   2.042   1.323  1.00  0.00           O  
HETATM   23  C19 UNL     1       5.686   0.492   2.364  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.223   0.486   2.074  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.817  -0.319   0.861  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.876  -1.762   1.280  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.437   0.122   0.430  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.310  -0.710   0.945  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.247  -1.012  -0.042  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.085  -0.035  -1.075  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.519  -0.857  -2.321  1.00  0.00           C  
HETATM   32  H1  UNL     1      -6.811   1.397   1.844  1.00  0.00           H  
HETATM   33  H2  UNL     1      -8.015   0.279   2.575  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.313  -0.077   2.844  1.00  0.00           H  
HETATM   35  H4  UNL     1      -8.038  -1.147   0.831  1.00  0.00           H  
HETATM   36  H5  UNL     1      -7.191   0.142  -0.058  1.00  0.00           H  
HETATM   37  H6  UNL     1      -6.145  -2.151  -0.211  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.895  -2.158   1.583  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.498  -0.337  -0.474  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.891  -1.790   0.330  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.573   0.890   1.649  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.010  -0.579   2.507  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.482   2.040  -3.264  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.732   1.695  -1.474  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.654   0.404  -2.664  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.108   2.228   0.660  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.072   3.140  -0.513  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.727   2.896  -2.123  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.679   2.612  -0.667  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.161   0.744  -2.681  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.092   1.247  -1.219  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.751  -0.584  -2.916  1.00  0.00           H  
HETATM   53  H22 UNL     1       2.738  -1.765  -1.605  1.00  0.00           H  
HETATM   54  H23 UNL     1       5.042  -1.640  -1.735  1.00  0.00           H  
HETATM   55  H24 UNL     1       4.993   0.031  -2.382  1.00  0.00           H  
HETATM   56  H25 UNL     1       6.612   0.668  -0.952  1.00  0.00           H  
HETATM   57  H26 UNL     1       6.060  -0.537   2.484  1.00  0.00           H  
HETATM   58  H27 UNL     1       5.856   1.115   3.242  1.00  0.00           H  
HETATM   59  H28 UNL     1       3.823   1.520   1.998  1.00  0.00           H  
HETATM   60  H29 UNL     1       3.728  -0.026   2.952  1.00  0.00           H  
HETATM   61  H30 UNL     1       3.456  -2.480   0.592  1.00  0.00           H  
HETATM   62  H31 UNL     1       4.980  -2.013   1.332  1.00  0.00           H  
HETATM   63  H32 UNL     1       3.488  -1.937   2.304  1.00  0.00           H  
HETATM   64  H33 UNL     1       2.282   1.150   0.879  1.00  0.00           H  
HETATM   65  H34 UNL     1       0.858  -0.309   1.873  1.00  0.00           H  
HETATM   66  H35 UNL     1       1.730  -1.695   1.315  1.00  0.00           H  
HETATM   67  H36 UNL     1       0.618  -1.983  -0.565  1.00  0.00           H  
HETATM   68  H37 UNL     1      -0.659  -1.381   0.459  1.00  0.00           H  
HETATM   69  H38 UNL     1       0.222  -0.781  -3.132  1.00  0.00           H  
HETATM   70  H39 UNL     1      -0.551  -1.924  -2.044  1.00  0.00           H  
HETATM   71  H40 UNL     1      -1.544  -0.608  -2.633  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   13   30
CONECT   10   11   12   12
CONECT   11   43   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   30   50
CONECT   16   17   27   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   20   25
CONECT   20   21   56
CONECT   21   22   22   23
CONECT   23   24   57   58
CONECT   24   25   59   60
CONECT   25   26   27
CONECT   26   61   62   63
CONECT   27   28   64
CONECT   28   29   65   66
CONECT   29   30   67   68
CONECT   30   31
CONECT   31   69   70   71
END

HMDB0247844
     RDKit          3D
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15...
 71 74  0  0  0  0  0  0  0  0999 V2000
    7.9975   -0.5677    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163   -1.2277   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643   -1.6355    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589   -0.4966    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    0.5679    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    0.0637    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.1323    0.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    0.8416   -0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    0.5223   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    1.7848   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    3.0527   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    1.8077   -2.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.5854   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -0.9544   -1.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -0.8449   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -0.9394    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -2.1998   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395   -2.0555   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104   -1.0736   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -1.4750    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677   -0.5153    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2262   -0.8184    2.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2770    0.9188    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    1.1910    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    0.3230   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513    0.9058   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    0.3335   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    1.3799    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    1.6026    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    0.3721    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    0.0409    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0689   -0.4369    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970   -1.1358   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544    0.4256   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369   -0.6186   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828   -2.1640   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210   -2.3024    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568   -2.2716    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224   -0.0637    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -0.9367    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    1.0926    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.3424    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    2.7352   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    3.6400   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    3.6470   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -0.2952   -2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -1.5030   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -2.0005   -2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.3069   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -1.7468    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -0.9443    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -2.9211    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -2.7710   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.6759   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461   -3.0238   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0716   -2.5130    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7122    1.5774    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8043    1.1251   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    1.0308    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036    2.2485    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7945    0.5621   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    0.4451   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    1.9973   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    0.6517   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    2.3588    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.9706    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    2.3911   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    2.0757    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    0.6850    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    0.4594    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -1.0175    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30  9  1  0
 30 15  1  0
 27 16  1  0
 25 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14-Acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl hexanoic acid	Generator
(17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) hexanoic acid	Generator

Chemical Formula

C₂₇H₄₀O₄

Average Molecular Weight

428.613

Monoisotopic Molecular Weight

428.292659768

IUPAC Name

14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl hexanoate

Traditional Name

14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl hexanoate

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)=O

InChI Identifier

InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3

InChI Key

DOMWKUIIPQCAJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
Steroid ester
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Alpha-acyloxy ketone
Carboxylic acid ester
Cyclic ketone
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	4.81	ALOGPS
logP	5.88	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	17.81	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	121.69 m³·mol⁻¹	ChemAxon
Polarizability	49.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	240.763	30932474
DeepCCS	[M+Na]+	215.99	30932474
AllCCS	[M+H]+	208.5	32859911
AllCCS	[M+H-H2O]+	206.6	32859911
AllCCS	[M+NH4]+	210.2	32859911
AllCCS	[M+Na]+	210.6	32859911
AllCCS	[M-H]-	201.8	32859911
AllCCS	[M+Na-2H]-	203.4	32859911
AllCCS	[M+HCOO]-	205.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,1TMS,isomer #1	CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3371.3	Semi standard non polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,1TMS,isomer #1	CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3283.2	Standard non polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,1TMS,isomer #1	CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3848.9	Standard polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1(OC(=O)CCCCC)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	3430.8	Semi standard non polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1(OC(=O)CCCCC)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	3238.2	Standard non polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1(OC(=O)CCCCC)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	3934.4	Standard polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1(OC(=O)CCCCC)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3351.8	Semi standard non polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1(OC(=O)CCCCC)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3303.7	Standard non polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1(OC(=O)CCCCC)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3921.5	Standard polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,1TBDMS,isomer #1	CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3629.6	Semi standard non polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,1TBDMS,isomer #1	CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3501.9	Standard non polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,1TBDMS,isomer #1	CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3959.3	Standard polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(=O)CCCCC)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	3705.6	Semi standard non polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(=O)CCCCC)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	3486.8	Standard non polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(=O)CCCCC)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	4041.9	Standard polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(=O)CCCCC)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3852.2	Semi standard non polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(=O)CCCCC)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3700.0	Standard non polar	33892256
[(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(=O)CCCCC)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	4096.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6293200000-81f7f0fbdb41102df9f5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate 10V, Positive-QTOF	splash10-01t9-0063900000-cbf0b5ce93e9d5c4df24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate 20V, Positive-QTOF	splash10-01qc-5398200000-560b81fa8681546a71e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate 40V, Positive-QTOF	splash10-05c6-9700000000-f2518e92be33cb3af5ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate 10V, Negative-QTOF	splash10-004i-0011900000-64500debd61a8ed56bd4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate 20V, Negative-QTOF	splash10-01t9-5229200000-2e246ea9f0c63b5a74db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate 40V, Negative-QTOF	splash10-0a4j-9000000000-ba05475feaf0eafde42e	2021-10-12	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

3653

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 [(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate (HMDB0247844)

MOL for HMDB0247844 ([(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate)

3D MOL for HMDB0247844 ([(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate)

3D SDF for HMDB0247844 ([(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate)

3D-SDF for HMDB0247844 ([(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate)

PDB for HMDB0247844 ([(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate)

3D PDB for HMDB0247844 ([(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate)

SMILES for HMDB0247844 ([(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate)

INCHI for HMDB0247844 ([(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate)

Structure for HMDB0247844 ([(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate)

3D Structure for HMDB0247844 ([(8R,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra