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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:28:45 UTC

Update Date

2021-09-26 22:58:26 UTC

HMDB ID

HMDB0248251

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alphadolone acetate

Description

Alphadolone acetate, also known as alphadolone, 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. Based on a literature review a significant number of articles have been published on Alphadolone acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alphadolone acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alphadolone acetate 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


  Mrv1533004161505022D          

 28 31  0  0  0  0            999 V2000
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0248251
     RDKit          3D
Alphadolone acetate
 62 65  0  0  0  0  0  0  0  0999 V2000
   -6.3718    1.9954   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566    1.0543    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733    1.5451    1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -0.3044   -0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -1.2471    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -1.1197    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -1.8290    1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -0.2359    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -0.4440   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   -0.2685   -1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    0.1781   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    0.3060   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -0.7234   -1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -1.5455   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -0.6795    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.3367   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    0.6033   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161   -0.0179    0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098    1.8738    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    1.7739    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    0.5100    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    0.5184    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.5500    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -0.2964    1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -1.0011    2.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -0.2379    1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.6806    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -2.1353    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    2.7608   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0559    1.4866   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    2.4512   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020   -2.2894    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238   -1.0904    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    0.7909    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    0.3867   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -1.4265   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.1544   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    0.5597   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    1.2157   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    1.2831   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -1.4184   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -0.2497   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -2.1541    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.2410   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -1.3570    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -1.2888   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    0.0527   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    0.8133   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850   -0.0438    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    2.2599    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    2.6598   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    2.6236    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.9397   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.5062    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712    1.1432    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    0.9741    2.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    1.5934    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.8568    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967   -0.7926    2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -2.4864   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -2.5110   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -2.6467    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27  8  1  0
 27 11  1  0
 23 12  1  0
 21 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END


  Mrv1533004161505022D          

 28 31  0  0  0  0            999 V2000
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248251

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h14-18,21,25H,4-12H2,1-3H3

> <INCHI_KEY>
QRJOQYLXZPQQMX-UHFFFAOYSA-N

> <FORMULA>
C23H34O5

> <MOLECULAR_WEIGHT>
390.52

> <EXACT_MASS>
390.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.35643753264715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2-oxoethyl acetate

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.6875647550000012

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.29638219625436

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.182657920024322

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569610003547283

> <JCHEM_POLAR_SURFACE_AREA>
80.67000000000002

> <JCHEM_REFRACTIVITY>
104.4277

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alfadolone acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248251
     RDKit          3D
Alphadolone acetate
 62 65  0  0  0  0  0  0  0  0999 V2000
   -6.3718    1.9954   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566    1.0543    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733    1.5451    1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -0.3044   -0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -1.2471    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -1.1197    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -1.8290    1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -0.2359    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -0.4440   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   -0.2685   -1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    0.1781   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    0.3060   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -0.7234   -1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -1.5455   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -0.6795    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.3367   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    0.6033   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161   -0.0179    0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098    1.8738    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    1.7739    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    0.5100    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    0.5184    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.5500    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -0.2964    1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -1.0011    2.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -0.2379    1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.6806    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -2.1353    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    2.7608   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0559    1.4866   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    2.4512   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020   -2.2894    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238   -1.0904    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    0.7909    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    0.3867   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -1.4265   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.1544   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    0.5597   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    1.2157   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    1.2831   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -1.4184   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -0.2497   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -2.1541    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.2410   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -1.3570    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -1.2888   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    0.0527   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    0.8133   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850   -0.0438    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    2.2599    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    2.6598   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    2.6236    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.9397   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.5062    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712    1.1432    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    0.9741    2.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    1.5934    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.8568    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967   -0.7926    2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -2.4864   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -2.5110   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -2.6467    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27  8  1  0
 27 11  1  0
 23 12  1  0
 21 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.206  -5.231   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.312  -6.868   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.363  -7.289   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   15   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   12   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26    8   11   28                                             
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0248251
HETATM    1  C1  UNL     1      -6.372   1.995  -1.036  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.857   1.054   0.003  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.473   1.545   1.097  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.789  -0.304  -0.196  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.307  -1.247   0.713  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.854  -1.120   0.915  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.331  -1.829   1.800  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.941  -0.236   0.174  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.017  -0.444  -1.344  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.585  -0.268  -1.864  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.855   0.178  -0.653  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.605   0.306  -0.719  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.360  -0.723  -1.488  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.287  -1.545  -0.619  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.285  -0.680   0.111  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.440  -0.337  -0.827  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.411   0.603  -0.163  1.00  0.00           C  
HETATM   18  O4  UNL     1       6.016  -0.018   0.940  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.710   1.874   0.181  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.229   1.774   0.137  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.654   0.510   0.732  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.068   0.518   2.212  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.154   0.550   0.665  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.510  -0.296   1.707  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.060  -1.001   2.500  1.00  0.00           O  
HETATM   26  C21 UNL     1      -0.980  -0.238   1.741  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.463  -0.681   0.410  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.442  -2.135   0.154  1.00  0.00           C  
HETATM   29  H1  UNL     1      -6.969   2.761  -0.505  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.056   1.487  -1.746  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.527   2.451  -1.588  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.602  -2.289   0.431  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.824  -1.090   1.699  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.063   0.791   0.485  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.634   0.387  -1.734  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.429  -1.427  -1.602  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.225  -1.154  -2.374  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.578   0.560  -2.632  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.268   1.216  -0.431  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.797   1.283  -1.275  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.762  -1.418  -2.092  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.058  -0.250  -2.246  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.729  -2.154   0.101  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.858  -2.241  -1.262  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.757  -1.357   0.876  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.978  -1.289  -1.015  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.105   0.053  -1.788  1.00  0.00           H  
HETATM   48  H20 UNL     1       6.236   0.813  -0.873  1.00  0.00           H  
HETATM   49  H21 UNL     1       6.985  -0.044   0.889  1.00  0.00           H  
HETATM   50  H22 UNL     1       5.136   2.260   1.128  1.00  0.00           H  
HETATM   51  H23 UNL     1       4.994   2.660  -0.581  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.804   2.624   0.735  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.882   1.940  -0.902  1.00  0.00           H  
HETATM   54  H26 UNL     1       3.349  -0.506   2.548  1.00  0.00           H  
HETATM   55  H27 UNL     1       3.971   1.143   2.359  1.00  0.00           H  
HETATM   56  H28 UNL     1       2.274   0.974   2.835  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.845   1.593   0.925  1.00  0.00           H  
HETATM   58  H30 UNL     1      -1.234   0.857   1.841  1.00  0.00           H  
HETATM   59  H31 UNL     1      -1.397  -0.793   2.603  1.00  0.00           H  
HETATM   60  H32 UNL     1      -0.574  -2.486  -0.447  1.00  0.00           H  
HETATM   61  H33 UNL     1      -2.397  -2.511  -0.208  1.00  0.00           H  
HETATM   62  H34 UNL     1      -1.266  -2.647   1.152  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   32   33
CONECT    6    7    7    8
CONECT    8    9   27   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   27   39
CONECT   12   13   23   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   21   45
CONECT   16   17   46   47
CONECT   17   18   19   48
CONECT   18   49
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   23
CONECT   22   54   55   56
CONECT   23   24   57
CONECT   24   25   25   26
CONECT   26   27   58   59
CONECT   27   28
CONECT   28   60   61   62
END

HMDB0248251
     RDKit          3D
Alphadolone acetate
 62 65  0  0  0  0  0  0  0  0999 V2000
   -6.3718    1.9954   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566    1.0543    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733    1.5451    1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -0.3044   -0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -1.2471    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -1.1197    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -1.8290    1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -0.2359    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -0.4440   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   -0.2685   -1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    0.1781   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    0.3060   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -0.7234   -1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -1.5455   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -0.6795    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.3367   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    0.6033   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161   -0.0179    0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098    1.8738    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    1.7739    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    0.5100    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    0.5184    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.5500    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -0.2964    1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -1.0011    2.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -0.2379    1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.6806    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -2.1353    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    2.7608   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0559    1.4866   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    2.4512   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020   -2.2894    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238   -1.0904    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    0.7909    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    0.3867   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -1.4265   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.1544   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    0.5597   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    1.2157   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    1.2831   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -1.4184   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -0.2497   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -2.1541    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.2410   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -1.3570    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -1.2888   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    0.0527   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    0.8133   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850   -0.0438    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    2.2599    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    2.6598   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    2.6236    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.9397   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.5062    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712    1.1432    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    0.9741    2.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    1.5934    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.8568    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967   -0.7926    2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -2.4864   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -2.5110   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -2.6467    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27  8  1  0
 27 11  1  0
 23 12  1  0
 21 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Alphadolone acetic acid	Generator
2-{5-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-2-oxoethyl acetic acid	HMDB
Alphadolone	HMDB
Alphadolone, (3beta,5alpha)-isomer	HMDB
Alphadolone, (3alpha,5beta)-isomer	HMDB
Alfadolone	HMDB
2-{5-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2-oxoethyl acetic acid	HMDB

Chemical Formula

C₂₃H₃₄O₅

Average Molecular Weight

390.52

Monoisotopic Molecular Weight

390.240624195

IUPAC Name

2-{5-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2-oxoethyl acetate

Traditional Name

alfadolone acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C

InChI Identifier

InChI=1S/C23H34O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h14-18,21,25H,4-12H2,1-3H3

InChI Key

QRJOQYLXZPQQMX-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
20-oxosteroid
3-hydroxysteroid
Hydroxysteroid
Oxosteroid
11-oxosteroid
Alpha-acyloxy ketone
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
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)

Source

Exogenous

Exogenous (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	3	ALOGPS
logP	2.69	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	17.18	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.43 m³·mol⁻¹	ChemAxon
Polarizability	43.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M-2H]-	220.21	30932474
DeepCCS	[M+Na]+	195.438	30932474
AllCCS	[M+H]+	196.2	32859911
AllCCS	[M+H-H2O]+	193.9	32859911
AllCCS	[M+NH4]+	198.3	32859911
AllCCS	[M+Na]+	198.9	32859911
AllCCS	[M-H]-	196.9	32859911
AllCCS	[M+Na-2H]-	197.9	32859911
AllCCS	[M+HCOO]-	199.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alphadolone acetate	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C	2701.8	Standard polar	33892256
Alphadolone acetate	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C	2898.4	Standard non polar	33892256
Alphadolone acetate	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C	3279.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alphadolone acetate,2TMS,isomer #1	CC(=O)OCC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(=O)CC12C	3250.1	Semi standard non polar	33892256
Alphadolone acetate,2TMS,isomer #1	CC(=O)OCC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(=O)CC12C	3161.7	Standard non polar	33892256
Alphadolone acetate,2TMS,isomer #1	CC(=O)OCC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(=O)CC12C	3762.5	Standard polar	33892256
Alphadolone acetate,2TMS,isomer #2	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3224.9	Semi standard non polar	33892256
Alphadolone acetate,2TMS,isomer #2	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3131.8	Standard non polar	33892256
Alphadolone acetate,2TMS,isomer #2	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3754.3	Standard polar	33892256
Alphadolone acetate,2TMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(=O)CC12C	3299.0	Semi standard non polar	33892256
Alphadolone acetate,2TMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(=O)CC12C	3127.8	Standard non polar	33892256
Alphadolone acetate,2TMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(=O)CC12C	3745.8	Standard polar	33892256
Alphadolone acetate,2TMS,isomer #4	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3168.3	Semi standard non polar	33892256
Alphadolone acetate,2TMS,isomer #4	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3091.0	Standard non polar	33892256
Alphadolone acetate,2TMS,isomer #4	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3799.5	Standard polar	33892256
Alphadolone acetate,2TMS,isomer #5	CC(=O)OCC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3185.6	Semi standard non polar	33892256
Alphadolone acetate,2TMS,isomer #5	CC(=O)OCC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3111.1	Standard non polar	33892256
Alphadolone acetate,2TMS,isomer #5	CC(=O)OCC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3844.7	Standard polar	33892256
Alphadolone acetate,2TMS,isomer #6	CC(=O)OCC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3135.6	Semi standard non polar	33892256
Alphadolone acetate,2TMS,isomer #6	CC(=O)OCC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3089.1	Standard non polar	33892256
Alphadolone acetate,2TMS,isomer #6	CC(=O)OCC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3890.8	Standard polar	33892256
Alphadolone acetate,2TMS,isomer #7	CC(=O)OC=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3276.5	Semi standard non polar	33892256
Alphadolone acetate,2TMS,isomer #7	CC(=O)OC=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3119.4	Standard non polar	33892256
Alphadolone acetate,2TMS,isomer #7	CC(=O)OC=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3828.6	Standard polar	33892256
Alphadolone acetate,2TMS,isomer #8	CC(=O)OC=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3208.2	Semi standard non polar	33892256
Alphadolone acetate,2TMS,isomer #8	CC(=O)OC=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3064.3	Standard non polar	33892256
Alphadolone acetate,2TMS,isomer #8	CC(=O)OC=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3861.7	Standard polar	33892256
Alphadolone acetate,3TMS,isomer #1	CC(=O)OCC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3188.9	Semi standard non polar	33892256
Alphadolone acetate,3TMS,isomer #1	CC(=O)OCC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3180.2	Standard non polar	33892256
Alphadolone acetate,3TMS,isomer #1	CC(=O)OCC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3713.0	Standard polar	33892256
Alphadolone acetate,3TMS,isomer #2	CC(=O)OCC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3111.1	Semi standard non polar	33892256
Alphadolone acetate,3TMS,isomer #2	CC(=O)OCC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3146.1	Standard non polar	33892256
Alphadolone acetate,3TMS,isomer #2	CC(=O)OCC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3761.3	Standard polar	33892256
Alphadolone acetate,3TMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3274.3	Semi standard non polar	33892256
Alphadolone acetate,3TMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3144.9	Standard non polar	33892256
Alphadolone acetate,3TMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3715.0	Standard polar	33892256
Alphadolone acetate,3TMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3212.2	Semi standard non polar	33892256
Alphadolone acetate,3TMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3090.9	Standard non polar	33892256
Alphadolone acetate,3TMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3754.6	Standard polar	33892256
Alphadolone acetate,2TBDMS,isomer #1	CC(=O)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(=O)CC12C	3726.4	Semi standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #1	CC(=O)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(=O)CC12C	3627.6	Standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #1	CC(=O)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(=O)CC12C	3956.3	Standard polar	33892256
Alphadolone acetate,2TBDMS,isomer #2	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3718.8	Semi standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #2	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3627.3	Standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #2	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3953.4	Standard polar	33892256
Alphadolone acetate,2TBDMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(=O)CC12C	3785.4	Semi standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(=O)CC12C	3598.7	Standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(=O)CC12C	3940.7	Standard polar	33892256
Alphadolone acetate,2TBDMS,isomer #4	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3646.1	Semi standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #4	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3452.5	Standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #4	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3985.1	Standard polar	33892256
Alphadolone acetate,2TBDMS,isomer #5	CC(=O)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3684.7	Semi standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #5	CC(=O)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3585.7	Standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #5	CC(=O)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	4032.5	Standard polar	33892256
Alphadolone acetate,2TBDMS,isomer #6	CC(=O)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3598.6	Semi standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #6	CC(=O)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3448.1	Standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #6	CC(=O)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	4073.3	Standard polar	33892256
Alphadolone acetate,2TBDMS,isomer #7	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3723.8	Semi standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #7	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3577.8	Standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #7	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	4018.3	Standard polar	33892256
Alphadolone acetate,2TBDMS,isomer #8	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3660.9	Semi standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #8	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3450.0	Standard non polar	33892256
Alphadolone acetate,2TBDMS,isomer #8	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	4050.5	Standard polar	33892256
Alphadolone acetate,3TBDMS,isomer #1	CC(=O)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3902.7	Semi standard non polar	33892256
Alphadolone acetate,3TBDMS,isomer #1	CC(=O)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3819.2	Standard non polar	33892256
Alphadolone acetate,3TBDMS,isomer #1	CC(=O)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3959.6	Standard polar	33892256
Alphadolone acetate,3TBDMS,isomer #2	CC(=O)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3785.3	Semi standard non polar	33892256
Alphadolone acetate,3TBDMS,isomer #2	CC(=O)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3623.7	Standard non polar	33892256
Alphadolone acetate,3TBDMS,isomer #2	CC(=O)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3974.5	Standard polar	33892256
Alphadolone acetate,3TBDMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3955.4	Semi standard non polar	33892256
Alphadolone acetate,3TBDMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3796.9	Standard non polar	33892256
Alphadolone acetate,3TBDMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3946.8	Standard polar	33892256
Alphadolone acetate,3TBDMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3886.0	Semi standard non polar	33892256
Alphadolone acetate,3TBDMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3626.8	Standard non polar	33892256
Alphadolone acetate,3TBDMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3962.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alphadolone acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01rl-3669000000-11a01c7140e66ca8b20c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphadolone acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphadolone acetate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphadolone acetate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphadolone acetate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphadolone acetate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphadolone acetate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphadolone acetate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphadolone acetate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphadolone acetate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphadolone acetate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphadolone acetate GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	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 - Alphadolone acetate 10V, Positive-QTOF	splash10-006x-0009000000-3313173cdd44d3d55395	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphadolone acetate 20V, Positive-QTOF	splash10-08n9-0229000000-d8d6ed2c07e3482ed0b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphadolone acetate 40V, Positive-QTOF	splash10-002b-3952000000-5beb3133cd9fca2d3098	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphadolone acetate 10V, Negative-QTOF	splash10-000i-1009000000-ff2b2360ffcef30302e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphadolone acetate 20V, Negative-QTOF	splash10-0ap0-5029000000-05411ccf003fd5826050	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphadolone acetate 40V, Negative-QTOF	splash10-0a4i-9024000000-3bc321694e7ef341b30b	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

82239

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91061

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 Alphadolone acetate (HMDB0248251)

MOL for HMDB0248251 (Alphadolone acetate)

3D MOL for HMDB0248251 (Alphadolone acetate)

3D SDF for HMDB0248251 (Alphadolone acetate)

3D-SDF for HMDB0248251 (Alphadolone acetate)

PDB for HMDB0248251 (Alphadolone acetate)

3D PDB for HMDB0248251 (Alphadolone acetate)

SMILES for HMDB0248251 (Alphadolone acetate)

INCHI for HMDB0248251 (Alphadolone acetate)

Structure for HMDB0248251 (Alphadolone acetate)

3D Structure for HMDB0248251 (Alphadolone acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra