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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-11-30 15:51:13 UTC

Update Date

2022-03-07 02:51:29 UTC

HMDB ID

HMDB0013221

Secondary Accession Numbers

HMDB13221

Metabolite Identification

Common Name

Beta-Cortolone

Description

Beta-Cortolone, also known as b-cortolone, belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Thus, Beta-cortolone is considered to be a steroid. Based on a literature review a significant number of articles have been published on Beta-Cortolone.

Structure

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


  Mrv0541 02251208192D          

 26 29  0  0  1  0            999 V2000
   10.8890  -12.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8847  -12.8952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1723  -12.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563  -12.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519  -13.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1637  -14.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8804  -13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927  -14.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3094  -13.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3137  -12.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6014  -12.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6056  -11.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8933  -11.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3223  -11.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0347  -11.6690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0304  -12.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8136  -12.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3016  -12.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8206  -11.4182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4363  -10.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2196  -11.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353  -10.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2687  -10.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6530  -10.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7753  -10.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7353  -14.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  1  0  0  0
  6  7  1  0  0  0  0
  7  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
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  1  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
M  END

HMDB0013221
     RDKit          3D
Beta-Cortolone
 60 63  0  0  0  0  0  0  0  0999 V2000
   -2.7717   -2.2054   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.7513   -0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4447   -0.3407    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    0.3179    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    1.2090    0.6703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5786    1.5900    1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    0.4144   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931    0.0127   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    1.2085   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601    1.0718   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    0.5818   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -0.8420   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -1.6861    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -2.7638    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -1.2756    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -0.5390   -0.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8100   -1.3361   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    0.7483   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    1.6204   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    1.5073   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691   -0.0197   -0.2758 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0618   -0.4081   -1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.4280    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    0.2523    0.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -0.1499    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    1.2239    2.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -2.7534   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -2.6810    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -2.1111   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -1.2504    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    0.3109    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837   -0.4605    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    0.9464    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    2.1047    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873    2.3048    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -0.4560   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    1.0148   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.6946   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    2.1484   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    1.4068   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    2.0901   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540    0.3939   -2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    1.1874    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -1.3218   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.5118    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -2.1371    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -1.6861   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -2.2933   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -0.8310   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    1.1493    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    1.2829   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    2.6704   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.0402    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    1.9097   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -1.2016   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -1.4990    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396   -0.1644   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.7939    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -0.3830    2.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    1.2569    3.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  6
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
M  END


  Mrv0541 02251208192D          

 26 29  0  0  1  0            999 V2000
   10.8890  -12.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8847  -12.8952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1723  -12.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563  -12.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519  -13.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1637  -14.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8804  -13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927  -14.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3094  -13.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3137  -12.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6014  -12.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6056  -11.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8933  -11.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3223  -11.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0347  -11.6690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0304  -12.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8136  -12.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3016  -12.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8206  -11.4182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4363  -10.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2196  -11.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353  -10.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2687  -10.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6530  -10.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7753  -10.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7353  -14.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  1  0  0  0
  6  7  1  0  0  0  0
  7  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
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  1  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013221

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CC(=O)C3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@@]2(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12?,13-,14?,15?,17?,18?,19-,20-,21+/m0/s1

> <INCHI_KEY>
JXCOSKURGJMQSG-YDGYSZIMSA-N

> <FORMULA>
C21H34O5

> <MOLECULAR_WEIGHT>
366.4917

> <EXACT_MASS>
366.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.23913449672382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5S,14S,15S)-14-(1,2-dihydroxyethyl)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.8838380473333329

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.311743825717326

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.99017402955257

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569620677009655

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
97.4429

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,14S,15S)-14-(1,2-dihydroxyethyl)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013221
     RDKit          3D
Beta-Cortolone
 60 63  0  0  0  0  0  0  0  0999 V2000
   -2.7717   -2.2054   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.7513   -0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4447   -0.3407    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    0.3179    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    1.2090    0.6703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5786    1.5900    1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    0.4144   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931    0.0127   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    1.2085   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601    1.0718   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    0.5818   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -0.8420   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -1.6861    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -2.7638    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -1.2756    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -0.5390   -0.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8100   -1.3361   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    0.7483   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    1.6204   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    1.5073   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691   -0.0197   -0.2758 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0618   -0.4081   -1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.4280    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    0.2523    0.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -0.1499    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    1.2239    2.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -2.7534   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -2.6810    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -2.1111   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -1.2504    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    0.3109    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837   -0.4605    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    0.9464    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    2.1047    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873    2.3048    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -0.4560   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    1.0148   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.6946   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    2.1484   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    1.4068   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    2.0901   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540    0.3939   -2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    1.1874    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -1.3218   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.5118    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -2.1371    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -1.6861   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -2.2933   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -0.8310   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    1.1493    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    1.2829   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    2.6704   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.0402    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    1.9097   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -1.2016   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -1.4990    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396   -0.1644   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.7939    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -0.3830    2.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    1.2569    3.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  6
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      20.326 -22.531   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.318 -24.071   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.988 -23.294   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.652 -24.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.644 -25.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.972 -26.374   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.310 -25.611   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.640 -26.388   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.978 -25.625   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.986 -24.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.656 -23.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.664 -21.768   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.334 -20.991   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      23.002 -21.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.331 -21.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.323 -23.322   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.785 -23.806   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.696 -22.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.798 -21.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.948 -20.290   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.410 -20.773   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      29.559 -19.749   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      26.635 -18.782   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      25.486 -19.806   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      23.847 -20.268   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.306 -26.360   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   19   25                                             
CONECT   16   10   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   15   18   20   24                                             
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   19                                                            
CONECT   25   15                                                            
CONECT   26    5                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0013221
HETATM    1  C1  UNL     1      -2.772  -2.205  -0.090  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.254  -0.751  -0.000  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.445  -0.341   1.407  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.734   0.318   1.730  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.286   1.209   0.670  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.579   1.590   1.076  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.399   0.414  -0.596  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.993   0.013  -1.042  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.357   1.208  -1.621  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.860   1.072  -1.876  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.263   0.582  -0.576  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.807  -0.842  -0.436  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.043  -1.686   0.395  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.358  -2.764   0.759  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.441  -1.276   0.838  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.000  -0.539  -0.351  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.810  -1.336  -1.619  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.156   0.748  -0.384  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.959   1.620  -1.269  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.286   1.507  -0.470  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.369  -0.020  -0.276  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.062  -0.408  -1.484  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.281  -0.428   0.801  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.539   0.252   0.629  1.00  0.00           O  
HETATM   25  C21 UNL     1       3.936  -0.150   2.215  1.00  0.00           C  
HETATM   26  O5  UNL     1       3.776   1.224   2.508  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.245  -2.753  -0.894  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.683  -2.681   0.894  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.858  -2.111  -0.296  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.376  -1.250   2.083  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.627   0.311   1.834  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.484  -0.461   2.015  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.624   0.946   2.661  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.671   2.105   0.602  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.487   2.305   1.767  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.044  -0.456  -0.408  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.825   1.015  -1.430  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.183  -0.695  -1.908  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.482   2.148  -1.052  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.807   1.407  -2.627  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.466   2.090  -2.060  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.754   0.394  -2.718  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.821   1.187   0.205  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.869  -1.322  -1.459  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.213  -0.512   1.621  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.011  -2.137   1.168  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.781  -1.686  -2.071  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.303  -2.293  -1.343  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.274  -0.831  -2.414  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.344   1.149   0.666  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.090   1.283  -2.297  1.00  0.00           H  
HETATM   52  H26 UNL     1       1.577   2.670  -1.198  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.078   2.040   0.461  1.00  0.00           H  
HETATM   54  H28 UNL     1       4.117   1.910  -1.041  1.00  0.00           H  
HETATM   55  H29 UNL     1       4.612  -1.202  -1.318  1.00  0.00           H  
HETATM   56  H30 UNL     1       4.598  -1.499   0.750  1.00  0.00           H  
HETATM   57  H31 UNL     1       6.040  -0.164  -0.111  1.00  0.00           H  
HETATM   58  H32 UNL     1       3.220  -0.794   2.711  1.00  0.00           H  
HETATM   59  H33 UNL     1       4.910  -0.383   2.786  1.00  0.00           H  
HETATM   60  H34 UNL     1       3.585   1.257   3.483  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    8   12
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6    7   34
CONECT    6   35
CONECT    7    8   36   37
CONECT    8    9   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   18   43
CONECT   12   13   44
CONECT   13   14   14   15
CONECT   15   16   45   46
CONECT   16   17   18   21
CONECT   17   47   48   49
CONECT   18   19   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   23
CONECT   22   55
CONECT   23   24   25   56
CONECT   24   57
CONECT   25   26   58   59
CONECT   26   60
END

HMDB0013221
     RDKit          3D
Beta-Cortolone
 60 63  0  0  0  0  0  0  0  0999 V2000
   -2.7717   -2.2054   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.7513   -0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4447   -0.3407    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    0.3179    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    1.2090    0.6703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5786    1.5900    1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    0.4144   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931    0.0127   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    1.2085   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601    1.0718   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    0.5818   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -0.8420   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -1.6861    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -2.7638    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -1.2756    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -0.5390   -0.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8100   -1.3361   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    0.7483   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    1.6204   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    1.5073   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691   -0.0197   -0.2758 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0618   -0.4081   -1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.4280    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    0.2523    0.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -0.1499    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    1.2239    2.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -2.7534   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -2.6810    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -2.1111   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -1.2504    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    0.3109    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837   -0.4605    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    0.9464    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    2.1047    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873    2.3048    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -0.4560   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    1.0148   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.6946   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    2.1484   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    1.4068   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    2.0901   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540    0.3939   -2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    1.1874    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -1.3218   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.5118    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -2.1371    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -1.6861   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -2.2933   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -0.8310   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    1.1493    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    1.2829   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    2.6704   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.0402    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    1.9097   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -1.2016   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -1.4990    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396   -0.1644   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.7939    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -0.3830    2.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    1.2569    3.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  6
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Cortolone	Generator
Β-cortolone	Generator
b-Cortolon	HMDB
beta-Cortolon	HMDB

Chemical Formula

C₂₁H₃₄O₅

Average Molecular Weight

366.4917

Monoisotopic Molecular Weight

366.240624198

IUPAC Name

(2S,5S,14S,15S)-14-(1,2-dihydroxyethyl)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one

Traditional Name

(2S,5S,14S,15S)-14-(1,2-dihydroxyethyl)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one

CAS Registry Number

Not Available

SMILES

C[C@]12CC(=O)C3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@@]2(O)C(O)CO

InChI Identifier

InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12?,13-,14?,15?,17?,18?,19-,20-,21+/m0/s1

InChI Key

JXCOSKURGJMQSG-YDGYSZIMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

21-hydroxysteroid
Progestogin-skeleton
Pregnane-skeleton
17-hydroxysteroid
3-alpha-hydroxysteroid
Oxosteroid
11-oxosteroid
3-hydroxysteroid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0013221)
Cell membrane (HMDB: HMDB0013221)

Biofluid or Excreta

Urine (HMDB: HMDB0013221)

Tissue substructure

Hepatic tissue (HMDB: HMDB0013221)

Cellular substructure

Extracellular (HMDB: HMDB0013221)
Membrane (HMDB: HMDB0013221)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013221)

Source

Endogenous

Endogenous (HMDB: HMDB0013221)

Animal

Animal (HMDB: HMDB0013221)

Exogenous

Food

Food (HMDB: HMDB0013221)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0013221)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0013221)

Cellular process

Cell signaling (HMDB: HMDB0013221)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0013221)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0013221)

Molecular messenger

Signaling molecule (HMDB: HMDB0013221)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0013221)

Emulsifier (HMDB: HMDB0013221)

Physical Properties

State

Solid

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	0.72 g/L	ALOGPS
logP	1.26	ALOGPS
logP	0.88	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.44 m³·mol⁻¹	ChemAxon
Polarizability	41.24 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]+	187.027	31661259
DarkChem	[M-H]-	182.31	31661259
DeepCCS	[M-2H]-	224.917	30932474
DeepCCS	[M+Na]+	200.274	30932474
AllCCS	[M+H]+	191.6	32859911
AllCCS	[M+H-H2O]+	189.1	32859911
AllCCS	[M+NH4]+	193.9	32859911
AllCCS	[M+Na]+	194.6	32859911
AllCCS	[M-H]-	193.2	32859911
AllCCS	[M+Na-2H]-	193.8	32859911
AllCCS	[M+HCOO]-	194.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Beta-Cortolone	C[C@]12CC(=O)C3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@@]2(O)C(O)CO	2488.5	Standard polar	33892256
Beta-Cortolone	C[C@]12CC(=O)C3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@@]2(O)C(O)CO	3057.5	Standard non polar	33892256
Beta-Cortolone	C[C@]12CC(=O)C3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@@]2(O)C(O)CO	3351.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Beta-Cortolone,1TMS,isomer #1	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O)C(O)CO	3353.6	Semi standard non polar	33892256
Beta-Cortolone,1TMS,isomer #2	C[C@]12CC[C@H](O)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO	3339.1	Semi standard non polar	33892256
Beta-Cortolone,1TMS,isomer #3	C[C@]12CC[C@H](O)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O)C(CO)O[Si](C)(C)C	3323.2	Semi standard non polar	33892256
Beta-Cortolone,1TMS,isomer #4	C[C@]12CC[C@H](O)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O)C(O)CO[Si](C)(C)C	3338.2	Semi standard non polar	33892256
Beta-Cortolone,1TMS,isomer #5	C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(O)CO	3290.7	Semi standard non polar	33892256
Beta-Cortolone,1TMS,isomer #6	C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(O)CO	3321.5	Semi standard non polar	33892256
Beta-Cortolone,2TMS,isomer #1	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO	3311.0	Semi standard non polar	33892256
Beta-Cortolone,2TMS,isomer #10	C[C@]12CC[C@H](O)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	3296.1	Semi standard non polar	33892256
Beta-Cortolone,2TMS,isomer #11	C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(CO)O[Si](C)(C)C	3237.5	Semi standard non polar	33892256
Beta-Cortolone,2TMS,isomer #12	C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(CO)O[Si](C)(C)C	3245.6	Semi standard non polar	33892256
Beta-Cortolone,2TMS,isomer #13	C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(O)CO[Si](C)(C)C	3250.0	Semi standard non polar	33892256
Beta-Cortolone,2TMS,isomer #14	C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(O)CO[Si](C)(C)C	3292.3	Semi standard non polar	33892256
Beta-Cortolone,2TMS,isomer #2	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O)C(CO)O[Si](C)(C)C	3301.5	Semi standard non polar	33892256
Beta-Cortolone,2TMS,isomer #3	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O)C(O)CO[Si](C)(C)C	3327.4	Semi standard non polar	33892256
Beta-Cortolone,2TMS,isomer #4	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(O)CO	3294.1	Semi standard non polar	33892256
Beta-Cortolone,2TMS,isomer #5	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(O)CO	3348.2	Semi standard non polar	33892256
Beta-Cortolone,2TMS,isomer #6	C[C@]12CC[C@H](O)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	3311.4	Semi standard non polar	33892256
Beta-Cortolone,2TMS,isomer #7	C[C@]12CC[C@H](O)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	3349.8	Semi standard non polar	33892256
Beta-Cortolone,2TMS,isomer #8	C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO	3229.2	Semi standard non polar	33892256
Beta-Cortolone,2TMS,isomer #9	C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO	3259.9	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #1	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	3255.9	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #10	C[C@]12CC[C@H](O)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3285.7	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #11	C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	3242.8	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #12	C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	3220.7	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #13	C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	3260.8	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #14	C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	3240.0	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #15	C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	3239.3	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #16	C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	3212.9	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #2	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	3286.5	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #3	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO	3213.3	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #4	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO	3196.7	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #5	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	3239.1	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #6	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(CO)O[Si](C)(C)C	3234.8	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #7	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(CO)O[Si](C)(C)C	3223.2	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #8	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(O)CO[Si](C)(C)C	3218.3	Semi standard non polar	33892256
Beta-Cortolone,3TMS,isomer #9	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(O)CO[Si](C)(C)C	3226.2	Semi standard non polar	33892256
Beta-Cortolone,4TMS,isomer #1	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3271.7	Semi standard non polar	33892256
Beta-Cortolone,4TMS,isomer #2	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	3248.7	Semi standard non polar	33892256
Beta-Cortolone,4TMS,isomer #3	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	3190.7	Semi standard non polar	33892256
Beta-Cortolone,4TMS,isomer #4	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	3239.0	Semi standard non polar	33892256
Beta-Cortolone,4TMS,isomer #5	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	3185.5	Semi standard non polar	33892256
Beta-Cortolone,4TMS,isomer #6	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	3228.8	Semi standard non polar	33892256
Beta-Cortolone,4TMS,isomer #7	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	3186.6	Semi standard non polar	33892256
Beta-Cortolone,4TMS,isomer #8	C[C@]12CC[C@H](O)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3273.6	Semi standard non polar	33892256
Beta-Cortolone,4TMS,isomer #9	C[C@]12CC[C@H](O)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3238.7	Semi standard non polar	33892256
Beta-Cortolone,5TMS,isomer #1	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3253.0	Semi standard non polar	33892256
Beta-Cortolone,5TMS,isomer #1	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3199.2	Standard non polar	33892256
Beta-Cortolone,5TMS,isomer #1	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3322.0	Standard polar	33892256
Beta-Cortolone,5TMS,isomer #2	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3181.4	Semi standard non polar	33892256
Beta-Cortolone,5TMS,isomer #2	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3109.4	Standard non polar	33892256
Beta-Cortolone,5TMS,isomer #2	C[C@]12CC[C@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)=C[C@@]2(C)C1CC[C@@]2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3375.8	Standard polar	33892256
Beta-Cortolone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CCC3C2C(=O)C[C@@]2(C)C3CC[C@@]2(O)C(O)CO)C1	3582.9	Semi standard non polar	33892256
Beta-Cortolone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@]1(C(O)CO)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C	3582.8	Semi standard non polar	33892256
Beta-Cortolone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CO)[C@]1(O)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C	3572.0	Semi standard non polar	33892256
Beta-Cortolone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C	3592.0	Semi standard non polar	33892256
Beta-Cortolone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O)CC[C@]23C)C2CC[C@@](O)(C(O)CO)[C@@]2(C)C1	3571.2	Semi standard non polar	33892256
Beta-Cortolone,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O)C(O)CO)C2CCC3C[C@@H](O)CC[C@]3(C)C12	3569.6	Semi standard non polar	33892256
Beta-Cortolone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CCC3C2C(=O)C[C@@]2(C)C3CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)CO)C1	3763.6	Semi standard non polar	33892256
Beta-Cortolone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C	3793.4	Semi standard non polar	33892256
Beta-Cortolone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O)CC[C@]23C)C2CC[C@@](O)(C(CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1	3719.4	Semi standard non polar	33892256
Beta-Cortolone,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O)C(CO)O[Si](C)(C)C(C)(C)C)C2CCC3C[C@@H](O)CC[C@]3(C)C12	3730.2	Semi standard non polar	33892256
Beta-Cortolone,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3727.2	Semi standard non polar	33892256
Beta-Cortolone,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3754.0	Semi standard non polar	33892256
Beta-Cortolone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)[C@]1(O)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(=O)C[C@@]21C	3763.2	Semi standard non polar	33892256
Beta-Cortolone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(=O)C[C@@]21C	3791.1	Semi standard non polar	33892256
Beta-Cortolone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)C2CC[C@@](O)(C(O)CO)[C@@]2(C)C1	3772.5	Semi standard non polar	33892256
Beta-Cortolone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O)C(O)CO)C2CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C12	3791.0	Semi standard non polar	33892256
Beta-Cortolone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CO)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C	3786.5	Semi standard non polar	33892256
Beta-Cortolone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C	3819.5	Semi standard non polar	33892256
Beta-Cortolone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O)CC[C@]23C)C2CC[C@@](O[Si](C)(C)C(C)(C)C)(C(O)CO)[C@@]2(C)C1	3716.9	Semi standard non polar	33892256
Beta-Cortolone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)CO)C2CCC3C[C@@H](O)CC[C@]3(C)C12	3737.5	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CO)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(=O)C[C@@]21C	3958.5	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C	3995.2	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O)CC[C@]23C)C2CC[C@@](O[Si](C)(C)C(C)(C)C)(C(CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1	3922.5	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C2CCC3C[C@@H](O)CC[C@]3(C)C12	3908.0	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3929.0	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3907.1	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3907.1	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3881.4	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(=O)C[C@@]21C	3979.5	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)C2CC[C@@](O[Si](C)(C)C(C)(C)C)(C(O)CO)[C@@]2(C)C1	3877.6	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)CO)C2CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C12	3867.7	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(=O)C[C@@]21C	3955.9	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)C2CC[C@@](O)(C(CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1	3898.5	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O)C(CO)O[Si](C)(C)C(C)(C)C)C2CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C12	3876.2	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O)CCC2C3CCC4C[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	3874.3	Semi standard non polar	33892256
Beta-Cortolone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3898.6	Semi standard non polar	33892256
Beta-Cortolone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(=O)C[C@@]21C	4170.5	Semi standard non polar	33892256
Beta-Cortolone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C2C(CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)C2CC[C@@](O[Si](C)(C)C(C)(C)C)(C(CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1	4118.4	Semi standard non polar	33892256
Beta-Cortolone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)C(CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C2CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C12	4071.1	Semi standard non polar	33892256
Beta-Cortolone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[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	4116.9	Semi standard non polar	33892256
Beta-Cortolone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	4057.7	Semi standard non polar	33892256
Beta-Cortolone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O)CCC2C3CCC4C[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	4082.3	Semi standard non polar	33892256
Beta-Cortolone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O)CCC2C3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	4055.4	Semi standard non polar	33892256
Beta-Cortolone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	4164.6	Semi standard non polar	33892256
Beta-Cortolone,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	4125.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Beta-Cortolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-3319000000-6b5e48f8bb53262c0eeb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Beta-Cortolone GC-MS (4 TMS) - 70eV, Positive	splash10-007c-1201369000-bfaa0ae943b9f25d4fa8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Beta-Cortolone 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 - Beta-Cortolone 10V, Positive-QTOF	splash10-00kb-0019000000-f338acb0356b395fbc1d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Cortolone 20V, Positive-QTOF	splash10-001j-0029000000-c3d9ad1ca4a8bc06f591	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Cortolone 40V, Positive-QTOF	splash10-01p9-2292000000-6cdd9709e13f06d2d483	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Cortolone 10V, Negative-QTOF	splash10-014i-0009000000-be24020ae223e6cc92f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Cortolone 20V, Negative-QTOF	splash10-05n1-3039000000-fb84883ad0b5ea2a110a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Cortolone 40V, Negative-QTOF	splash10-0a73-5097000000-4e9fe9cdf89f19c8e4df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Cortolone 10V, Positive-QTOF	splash10-014j-0009000000-3879481f5ed30a4edab2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Cortolone 20V, Positive-QTOF	splash10-02t9-0935000000-751280d4c26ccb738f35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Cortolone 40V, Positive-QTOF	splash10-02ta-3930000000-29af961e90f03b436232	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Cortolone 10V, Negative-QTOF	splash10-0159-0009000000-9a6b75c6f9a5cf613598	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Cortolone 20V, Negative-QTOF	splash10-066r-3019000000-c269b42e710315b3549a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Cortolone 40V, Negative-QTOF	splash10-00p0-1089000000-de0210ced82db489df78	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

214529

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

245259

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

Cho HJ, Kim JD, Lee WY, Chung BC, Choi MH: Quantitative metabolic profiling of 21 endogenous corticosteroids in urine by liquid chromatography-triple quadrupole-mass spectrometry. Anal Chim Acta. 2009 Jan 19;632(1):101-8. doi: 10.1016/j.aca.2008.10.059. Epub 2008 Nov 5. [PubMed:19100888 ]
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 Beta-Cortolone (HMDB0013221)

MOL for HMDB0013221 (Beta-Cortolone)

3D MOL for HMDB0013221 (Beta-Cortolone)

3D SDF for HMDB0013221 (Beta-Cortolone)

3D-SDF for HMDB0013221 (Beta-Cortolone)

PDB for HMDB0013221 (Beta-Cortolone)

3D PDB for HMDB0013221 (Beta-Cortolone)

SMILES for HMDB0013221 (Beta-Cortolone)

INCHI for HMDB0013221 (Beta-Cortolone)

Structure for HMDB0013221 (Beta-Cortolone)

3D Structure for HMDB0013221 (Beta-Cortolone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra