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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:52:16 UTC

Update Date

2021-09-14 15:40:11 UTC

HMDB ID

HMDB0041997

Secondary Accession Numbers

HMDB41997

Metabolite Identification

Common Name

Pregnanetriolone

Description

Pregnanetriolone 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 Pregnanetriolone.

Structure

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


  Mrv1652304062013082D          

 31 34  0  0  0  0            999 V2000
   -1.4498    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7013    1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    1.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    2.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    0.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12  1  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  1  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  1  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 12  1  1  0  0  0
 21 20  1  0  0  0  0
 12 22  1  1  0  0  0
 14 23  1  6  0  0  0
 24 17  2  0  0  0  0
 21 25  1  6  0  0  0
 12 26  1  1  0  0  0
 13 27  1  1  0  0  0
 14 28  1  1  0  0  0
 15 29  1  1  0  0  0
 16 30  1  6  0  0  0
 18 31  1  6  0  0  0
M  END

HMDB0041997
     RDKit          3D
Pregnanetriolone
 59 62  0  0  0  0  0  0  0  0999 V2000
   -5.5673    0.2736   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -0.4146   -1.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3057   -1.7518   -1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    0.3350   -0.6391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2079    1.6778   -0.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.2351    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.2842    1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519    0.5903    0.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0358    0.1694    0.9629 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6385    1.1741    1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.6739    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    0.6050    1.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0243    1.3182    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    0.3642   -0.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8872    0.9550   -1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -0.9418   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.9121   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.4555    0.1947 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0565   -1.6584    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    0.1114   -0.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3233   -0.5309   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -1.3914   -2.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -0.0460   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -0.2441   -0.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9095   -1.7063   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6695    0.7024   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3973   -0.4609   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572    1.0921   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459   -0.2543   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149   -1.9279   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    1.9080   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548   -0.6889    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    1.1334    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -0.7428    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.0432    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.6432    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -0.7967    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    0.7848    2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    2.0711    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    2.5373    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    2.1387    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    0.1666    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    1.6575   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    2.1246    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    0.1593    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    1.8847   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -1.7503    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -1.2775   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -1.9877   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -0.2825   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -1.3397    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -2.1850    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -2.3988    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    1.1872   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.6000   -2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    1.0379   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -2.0484    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -1.9595    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -2.2854   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24  4  1  0
 24  8  1  0
 20  9  1  0
 18 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  6
  9 37  1  1
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  1
 13 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  6
 23 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
M  END


  Mrv1652304062013082D          

 31 34  0  0  0  0            999 V2000
   -1.4498    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7013    1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    1.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    2.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    0.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12  1  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  1  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  1  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 12  1  1  0  0  0
 21 20  1  0  0  0  0
 12 22  1  1  0  0  0
 14 23  1  6  0  0  0
 24 17  2  0  0  0  0
 21 25  1  6  0  0  0
 12 26  1  1  0  0  0
 13 27  1  1  0  0  0
 14 28  1  1  0  0  0
 15 29  1  1  0  0  0
 16 30  1  6  0  0  0
 18 31  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0041997

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(O)[C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h12-16,18,22-23,25H,4-11H2,1-3H3/t12-,13+,14+,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
WKFXHNDWEHDGQD-ZQRGSSBZSA-N

> <FORMULA>
C21H34O4

> <MOLECULAR_WEIGHT>
350.4923

> <EXACT_MASS>
350.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08670408674714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10S,11S,14R,15S)-5,14-dihydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.9307480140000004

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.105722347695167

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.403700221048158

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356962067700766

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
95.89919999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,10S,11S,14R,15S)-5,14-dihydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041997
     RDKit          3D
Pregnanetriolone
 59 62  0  0  0  0  0  0  0  0999 V2000
   -5.5673    0.2736   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -0.4146   -1.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3057   -1.7518   -1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    0.3350   -0.6391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2079    1.6778   -0.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.2351    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.2842    1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519    0.5903    0.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0358    0.1694    0.9629 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6385    1.1741    1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.6739    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    0.6050    1.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0243    1.3182    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    0.3642   -0.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8872    0.9550   -1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -0.9418   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.9121   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.4555    0.1947 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0565   -1.6584    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    0.1114   -0.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3233   -0.5309   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -1.3914   -2.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -0.0460   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -0.2441   -0.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9095   -1.7063   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6695    0.7024   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3973   -0.4609   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572    1.0921   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459   -0.2543   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149   -1.9279   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    1.9080   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548   -0.6889    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    1.1334    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -0.7428    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.0432    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.6432    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -0.7967    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    0.7848    2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    2.0711    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    2.5373    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    2.1387    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    0.1666    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    1.6575   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    2.1246    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    0.1593    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    1.8847   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -1.7503    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -1.2775   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -1.9877   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -0.2825   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -1.3397    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -2.1850    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -2.3988    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    1.1872   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.6000   -2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    1.0379   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -2.0484    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -1.9595    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -2.2854   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24  4  1  0
 24  8  1  0
 20  9  1  0
 18 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  6
  9 37  1  1
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  1
 13 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  6
 23 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -2.706   0.089   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.282   1.068   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.805   0.428   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.183   1.538   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.176   2.715   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.721   0.273   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      -1.520   0.250   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.466   5.469   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       9.445   1.936   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.576   4.245   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.231   4.738   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.434   0.855   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4    5   13                                                       
CONECT    5    4   15                                                       
CONECT    6    8   14                                                       
CONECT    7    9   16                                                       
CONECT    8    6   19                                                       
CONECT    9    7   21                                                       
CONECT   10   13   14                                                       
CONECT   11   17   20                                                       
CONECT   12    1   21   22   26                                             
CONECT   13    4   10   19   27                                             
CONECT   14    6   10   23   28                                             
CONECT   15    5   16   18   29                                             
CONECT   16    7   15   20   30                                             
CONECT   17   11   18   24                                                  
CONECT   18   15   17   19   31                                             
CONECT   19    2    8   13   18                                             
CONECT   20    3   11   16   21                                             
CONECT   21    9   12   20   25                                             
CONECT   22   12                                                            
CONECT   23   14                                                            
CONECT   24   17                                                            
CONECT   25   21                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   18                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0041997
HETATM    1  C1  UNL     1      -5.567   0.274  -1.467  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.213  -0.415  -1.552  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.306  -1.752  -1.267  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.284   0.335  -0.639  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.208   1.678  -0.943  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.704   0.235   0.823  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.394   0.284   1.625  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.352   0.590   0.602  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.036   0.169   0.963  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.638   1.174   1.920  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.982   1.674   1.501  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.930   0.605   1.045  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.024   1.318   0.240  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.122   0.364  -0.138  1.00  0.00           C  
HETATM   15  O3  UNL     1       5.887   0.955  -1.136  1.00  0.00           O  
HETATM   16  C13 UNL     1       4.580  -0.942  -0.594  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.112  -0.912  -0.942  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.243  -0.456   0.195  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.056  -1.658   1.117  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.941   0.111  -0.240  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.323  -0.531  -1.404  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.788  -1.391  -2.093  1.00  0.00           O  
HETATM   23  C19 UNL     1      -1.061  -0.046  -1.772  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.896  -0.244  -0.568  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.910  -1.706  -0.209  1.00  0.00           C  
HETATM   26  H1  UNL     1      -5.669   0.702  -0.449  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.397  -0.461  -1.593  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.657   1.092  -2.210  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.846  -0.254  -2.585  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.215  -1.928  -0.912  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.499   1.908  -1.842  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.255  -0.689   0.993  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.306   1.133   1.126  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.246  -0.743   2.018  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.460   1.043   2.431  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.441   1.643   0.314  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.012  -0.797   1.515  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.666   0.785   2.969  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.036   2.071   1.977  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.923   2.537   0.776  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.451   2.139   2.419  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.437   0.167   1.929  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.545   1.657  -0.698  1.00  0.00           H  
HETATM   44  H19 UNL     1       4.409   2.125   0.869  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.810   0.159   0.729  1.00  0.00           H  
HETATM   46  H21 UNL     1       6.153   1.885  -0.878  1.00  0.00           H  
HETATM   47  H22 UNL     1       4.743  -1.750   0.136  1.00  0.00           H  
HETATM   48  H23 UNL     1       5.106  -1.278  -1.532  1.00  0.00           H  
HETATM   49  H24 UNL     1       2.838  -1.988  -1.147  1.00  0.00           H  
HETATM   50  H25 UNL     1       2.942  -0.282  -1.837  1.00  0.00           H  
HETATM   51  H26 UNL     1       1.841  -1.340   2.164  1.00  0.00           H  
HETATM   52  H27 UNL     1       3.054  -2.185   1.193  1.00  0.00           H  
HETATM   53  H28 UNL     1       1.363  -2.399   0.720  1.00  0.00           H  
HETATM   54  H29 UNL     1       1.130   1.187  -0.531  1.00  0.00           H  
HETATM   55  H30 UNL     1      -1.484  -0.600  -2.618  1.00  0.00           H  
HETATM   56  H31 UNL     1      -0.918   1.038  -2.022  1.00  0.00           H  
HETATM   57  H32 UNL     1      -0.953  -2.048   0.212  1.00  0.00           H  
HETATM   58  H33 UNL     1      -2.750  -1.960   0.461  1.00  0.00           H  
HETATM   59  H34 UNL     1      -2.035  -2.285  -1.165  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30
CONECT    4    5    6   24
CONECT    5   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   24   36
CONECT    9   10   20   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   18   42
CONECT   13   14   43   44
CONECT   14   15   16   45
CONECT   15   46
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   20
CONECT   19   51   52   53
CONECT   20   21   54
CONECT   21   22   22   23
CONECT   23   24   55   56
CONECT   24   25
CONECT   25   57   58   59
END

HMDB0041997
     RDKit          3D
Pregnanetriolone
 59 62  0  0  0  0  0  0  0  0999 V2000
   -5.5673    0.2736   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -0.4146   -1.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3057   -1.7518   -1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    0.3350   -0.6391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2079    1.6778   -0.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.2351    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.2842    1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519    0.5903    0.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0358    0.1694    0.9629 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6385    1.1741    1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.6739    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    0.6050    1.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0243    1.3182    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    0.3642   -0.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8872    0.9550   -1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -0.9418   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.9121   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.4555    0.1947 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0565   -1.6584    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    0.1114   -0.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3233   -0.5309   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -1.3914   -2.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -0.0460   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -0.2441   -0.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9095   -1.7063   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6695    0.7024   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3973   -0.4609   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572    1.0921   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459   -0.2543   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149   -1.9279   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    1.9080   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548   -0.6889    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    1.1334    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -0.7428    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.0432    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.6432    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -0.7967    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    0.7848    2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    2.0711    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    2.5373    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    2.1387    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    0.1666    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    1.6575   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    2.1246    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    0.1593    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    1.8847   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -1.7503    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -1.2775   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -1.9877   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -0.2825   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -1.3397    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -2.1850    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -2.3988    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    1.1872   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.6000   -2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    1.0379   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -2.0484    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -1.9595    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -2.2854   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24  4  1  0
 24  8  1  0
 20  9  1  0
 18 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  6
  9 37  1  1
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  1
 13 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  6
 23 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3alpha,5beta,20S)-3,17,20-Trihydroxypregnan-11-one	Kegg
(3a,5b,20S)-3,17,20-Trihydroxypregnan-11-one	Generator
(3Α,5β,20S)-3,17,20-trihydroxypregnan-11-one	Generator
3,17,20-Trihydroxypregnan-11-one (acd/name 4.0)	HMDB
5alpha,17alpha,20alpha-Triol-11-one	HMDB
5beta-Pregnane-3alpha,17alpha,20alpha-triol-11-one	HMDB
11-Keto-pregnanetriol	HMDB
3 alpha,17 alpha,20 alpha-Trihydroxy-5 beta-pregnan-11-one	HMDB
5b-Pregnane-3a,17a,20a-triol-11-one	HMDB
5Β-pregnane-3α,17α,20α-triol-11-one	HMDB
Pregnanetriolone	KEGG

Chemical Formula

C₂₁H₃₄O₄

Average Molecular Weight

350.4923

Monoisotopic Molecular Weight

350.245709576

IUPAC Name

(1S,2S,5R,7R,10S,11S,14R,15S)-5,14-dihydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one

Traditional Name

(1S,2S,5R,7R,10S,11S,14R,15S)-5,14-dihydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one

CAS Registry Number

603-99-6

SMILES

[H][C@@](C)(O)[C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C

InChI Identifier

InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h12-16,18,22-23,25H,4-11H2,1-3H3/t12-,13+,14+,15-,16-,18+,19-,20-,21-/m0/s1

InChI Key

WKFXHNDWEHDGQD-ZQRGSSBZSA-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-hydroxysteroid
3-hydroxysteroid
17-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
Cyclic alcohol
Tertiary alcohol
Ketone
Secondary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

corticosteroid hormone (CHEBI:79870 )

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

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
Water Solubility	0.13 g/L	ALOGPS
logP	2.32	ALOGPS
logP	1.93	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.4	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.9 m³·mol⁻¹	ChemAxon
Polarizability	40.09 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
DarkChem	[M+H]+	179.242	31661259
DarkChem	[M-H]-	177.475	31661259
DeepCCS	[M-2H]-	213.639	30932474
DeepCCS	[M+Na]+	187.412	30932474
AllCCS	[M+H]+	188.8	32859911
AllCCS	[M+H-H2O]+	186.2	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.0	32859911
AllCCS	[M-H]-	191.6	32859911
AllCCS	[M+Na-2H]-	192.2	32859911
AllCCS	[M+HCOO]-	193.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pregnanetriolone	[H][C@@](C)(O)[C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C	2792.5	Standard polar	33892256
Pregnanetriolone	[H][C@@](C)(O)[C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C	2963.6	Standard non polar	33892256
Pregnanetriolone	[H][C@@](C)(O)[C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C	3177.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pregnanetriolone,1TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3054.6	Semi standard non polar	33892256
Pregnanetriolone,1TMS,isomer #2	C[C@H](O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3093.3	Semi standard non polar	33892256
Pregnanetriolone,1TMS,isomer #3	C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3054.4	Semi standard non polar	33892256
Pregnanetriolone,1TMS,isomer #4	C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	2887.3	Semi standard non polar	33892256
Pregnanetriolone,1TMS,isomer #5	C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	2923.8	Semi standard non polar	33892256
Pregnanetriolone,2TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3119.8	Semi standard non polar	33892256
Pregnanetriolone,2TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3035.3	Semi standard non polar	33892256
Pregnanetriolone,2TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	2887.2	Semi standard non polar	33892256
Pregnanetriolone,2TMS,isomer #4	C[C@H](O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	2875.0	Semi standard non polar	33892256
Pregnanetriolone,2TMS,isomer #5	C[C@H](O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3077.5	Semi standard non polar	33892256
Pregnanetriolone,2TMS,isomer #6	C[C@H](O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	2911.3	Semi standard non polar	33892256
Pregnanetriolone,2TMS,isomer #7	C[C@H](O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	2906.5	Semi standard non polar	33892256
Pregnanetriolone,2TMS,isomer #8	C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	2863.9	Semi standard non polar	33892256
Pregnanetriolone,2TMS,isomer #9	C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	2864.3	Semi standard non polar	33892256
Pregnanetriolone,3TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3096.5	Semi standard non polar	33892256
Pregnanetriolone,3TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	2941.9	Semi standard non polar	33892256
Pregnanetriolone,3TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	2945.5	Semi standard non polar	33892256
Pregnanetriolone,3TMS,isomer #4	C[C@H](O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	2894.1	Semi standard non polar	33892256
Pregnanetriolone,3TMS,isomer #5	C[C@H](O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	2871.5	Semi standard non polar	33892256
Pregnanetriolone,3TMS,isomer #6	C[C@H](O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	2921.1	Semi standard non polar	33892256
Pregnanetriolone,3TMS,isomer #7	C[C@H](O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	2885.7	Semi standard non polar	33892256
Pregnanetriolone,4TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	2950.6	Semi standard non polar	33892256
Pregnanetriolone,4TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3056.2	Standard non polar	33892256
Pregnanetriolone,4TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	2945.2	Semi standard non polar	33892256
Pregnanetriolone,4TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	2978.0	Standard non polar	33892256
Pregnanetriolone,1TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3308.2	Semi standard non polar	33892256
Pregnanetriolone,1TBDMS,isomer #2	C[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3352.6	Semi standard non polar	33892256
Pregnanetriolone,1TBDMS,isomer #3	C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3301.7	Semi standard non polar	33892256
Pregnanetriolone,1TBDMS,isomer #4	C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3145.4	Semi standard non polar	33892256
Pregnanetriolone,1TBDMS,isomer #5	C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3166.0	Semi standard non polar	33892256
Pregnanetriolone,2TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3611.6	Semi standard non polar	33892256
Pregnanetriolone,2TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3529.8	Semi standard non polar	33892256
Pregnanetriolone,2TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3352.4	Semi standard non polar	33892256
Pregnanetriolone,2TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3343.4	Semi standard non polar	33892256
Pregnanetriolone,2TBDMS,isomer #5	C[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3564.4	Semi standard non polar	33892256
Pregnanetriolone,2TBDMS,isomer #6	C[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3372.4	Semi standard non polar	33892256
Pregnanetriolone,2TBDMS,isomer #7	C[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3376.0	Semi standard non polar	33892256
Pregnanetriolone,2TBDMS,isomer #8	C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3335.5	Semi standard non polar	33892256
Pregnanetriolone,2TBDMS,isomer #9	C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3321.5	Semi standard non polar	33892256
Pregnanetriolone,3TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3822.6	Semi standard non polar	33892256
Pregnanetriolone,3TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3602.6	Semi standard non polar	33892256
Pregnanetriolone,3TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3611.2	Semi standard non polar	33892256
Pregnanetriolone,3TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3580.2	Semi standard non polar	33892256
Pregnanetriolone,3TBDMS,isomer #5	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3529.8	Semi standard non polar	33892256
Pregnanetriolone,3TBDMS,isomer #6	C[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3586.2	Semi standard non polar	33892256
Pregnanetriolone,3TBDMS,isomer #7	C[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3538.4	Semi standard non polar	33892256
Pregnanetriolone,4TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3806.8	Semi standard non polar	33892256
Pregnanetriolone,4TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3884.7	Standard non polar	33892256
Pregnanetriolone,4TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3783.1	Semi standard non polar	33892256
Pregnanetriolone,4TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3614.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pregnanetriolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-074r-1349000000-c5de5f2b7796688751ef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregnanetriolone GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-2221590000-90db4dbcbd3c9faa403d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregnanetriolone 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 - Pregnanetriolone 10V, Positive-QTOF	splash10-0f89-0009000000-678c0913e41fc2dcf2f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanetriolone 20V, Positive-QTOF	splash10-0159-0039000000-d0619437c3456b1a1f41	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanetriolone 40V, Positive-QTOF	splash10-0ap0-4298000000-4fd10e13feb314565a72	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanetriolone 10V, Negative-QTOF	splash10-0002-0009000000-238f793de88fab7f70d5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanetriolone 20V, Negative-QTOF	splash10-053b-0039000000-db756e3e9cc126e68375	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanetriolone 40V, Negative-QTOF	splash10-0550-0096000000-53afad53a5f5f4778b88	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanetriolone 10V, Negative-QTOF	splash10-0002-0019000000-2c75cdbeee7a59d1557b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanetriolone 20V, Negative-QTOF	splash10-000b-0039000000-e823529302be730044a0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanetriolone 40V, Negative-QTOF	splash10-000i-0097000000-853e779825019bff5230	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanetriolone 10V, Positive-QTOF	splash10-0fsi-0009000000-8a455e1c9f1ef9c64216	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanetriolone 20V, Positive-QTOF	splash10-03yi-0978000000-a845c764af3584615ac4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanetriolone 40V, Positive-QTOF	splash10-0002-2900000000-c38c98aa4785dba03cab	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111688

KNApSAcK ID

Not Available

Chemspider ID

223202

KEGG Compound ID

C15368

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pregnanetriolone

METLIN ID

Not Available

PubChem Compound

150786

PDB ID

Not Available

ChEBI ID

79870

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Pregnanetriolone (HMDB0041997)

MOL for HMDB0041997 (Pregnanetriolone)

3D MOL for HMDB0041997 (Pregnanetriolone)

3D SDF for HMDB0041997 (Pregnanetriolone)

3D-SDF for HMDB0041997 (Pregnanetriolone)

PDB for HMDB0041997 (Pregnanetriolone)

3D PDB for HMDB0041997 (Pregnanetriolone)

SMILES for HMDB0041997 (Pregnanetriolone)

INCHI for HMDB0041997 (Pregnanetriolone)

Structure for HMDB0041997 (Pregnanetriolone)

3D Structure for HMDB0041997 (Pregnanetriolone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra