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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 15:12:35 UTC

Update Date

2022-09-22 18:34:17 UTC

HMDB ID

HMDB0003128

Secondary Accession Numbers

HMDB03128

Metabolite Identification

Common Name

Cortolone

Description

Cortolone, also known as 20alpha-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. Cortolone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02231219392D          

 30 33  0  0  1  0            999 V2000
   24.7898  -13.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2959  -13.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9527  -13.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9762  -17.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821  -14.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8746  -14.1083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6277  -14.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2523  -15.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3129  -14.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2062  -14.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2459  -16.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4256  -14.8435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6923  -16.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4256  -15.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7111  -16.0810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2392  -16.9459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9967  -15.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4675  -17.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6877  -15.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4812  -15.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6992  -16.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2062  -15.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7244  -16.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9835  -17.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7111  -14.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9967  -14.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6082  -16.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1726  -16.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2418  -17.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5682  -15.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2  7  1  0  0  0  0
 10  3  1  6  0  0  0
 13  4  1  6  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
 11  8  1  1  0  0  0
 12  9  1  1  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 27  1  6  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 15 28  1  1  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 16 29  1  1  0  0  0
 17 26  1  0  0  0  0
 17 30  1  6  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0003128
     RDKit          3D
Cortolone
 60 63  0  0  0  0  0  0  0  0999 V2000
   -2.5991   -2.0620    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.5576    0.2621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2335   -0.0867    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221    0.0981    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923    1.3287    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0499    2.4787    1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    1.4546   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    0.0715   -0.9417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2123    0.2647   -2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -0.5823   -2.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -0.6757   -0.8266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0834   -0.0800    0.3324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3400   -0.4559    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -0.9063    2.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -0.2992    1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   -0.4605    0.3574 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2981   -1.8761    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    0.0740   -0.7710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9377    0.0190   -1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    0.6242   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.5088    0.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5966    1.6935    0.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    0.0680    0.8560 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8038   -1.1000    0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    1.1280    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071    0.6760    1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -2.4156   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -2.4409    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -2.5698    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    0.8418    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370   -0.8782    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -0.7590    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301    0.2099    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    1.2257   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118    2.4078    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    2.0349   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    1.9990   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270   -0.5300   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    1.3418   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    0.0647   -3.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -1.5833   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -0.1337   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -1.7454   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    1.0121    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -1.0255    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.7071    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -2.6074   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -1.9692   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -2.2563    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    1.1754   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -0.9556   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    0.7033   -2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.0638   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    1.7199   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    2.4948    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -0.0349    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -0.9197   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    1.1719   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    2.1115    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    0.0121    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  1
 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  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  1
 12 44  1  6
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  1
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  1
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
M  END


  Mrv0541 02231219392D          

 30 33  0  0  1  0            999 V2000
   24.7898  -13.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2959  -13.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9527  -13.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9762  -17.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821  -14.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8746  -14.1083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6277  -14.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2523  -15.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3129  -14.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2062  -14.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2459  -16.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4256  -14.8435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6923  -16.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4256  -15.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7111  -16.0810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2392  -16.9459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9967  -15.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4675  -17.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6877  -15.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4812  -15.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6992  -16.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2062  -15.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7244  -16.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9835  -17.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7111  -14.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9967  -14.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6082  -16.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1726  -16.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2418  -17.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5682  -15.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2  7  1  0  0  0  0
 10  3  1  6  0  0  0
 13  4  1  6  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
 11  8  1  1  0  0  0
 12  9  1  1  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 27  1  6  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 15 28  1  1  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 16 29  1  1  0  0  0
 17 26  1  0  0  0  0
 17 30  1  6  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003128

> <DATABASE_NAME>
hmdb

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

> <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+/m1/s1

> <INCHI_KEY>
JXCOSKURGJMQSG-AZQJGLEESA-N

> <FORMULA>
C21H34O5

> <MOLECULAR_WEIGHT>
366.4917

> <EXACT_MASS>
366.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.89874608725543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10S,11S,14R,15S)-14-[(1S)-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>
97.44289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-cortolone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003128
     RDKit          3D
Cortolone
 60 63  0  0  0  0  0  0  0  0999 V2000
   -2.5991   -2.0620    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.5576    0.2621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2335   -0.0867    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221    0.0981    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923    1.3287    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0499    2.4787    1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    1.4546   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    0.0715   -0.9417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2123    0.2647   -2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -0.5823   -2.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -0.6757   -0.8266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0834   -0.0800    0.3324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3400   -0.4559    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -0.9063    2.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -0.2992    1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   -0.4605    0.3574 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2981   -1.8761    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    0.0740   -0.7710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9377    0.0190   -1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    0.6242   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.5088    0.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5966    1.6935    0.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    0.0680    0.8560 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8038   -1.1000    0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    1.1280    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071    0.6760    1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -2.4156   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -2.4409    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -2.5698    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    0.8418    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370   -0.8782    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -0.7590    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301    0.2099    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    1.2257   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118    2.4078    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    2.0349   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    1.9990   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270   -0.5300   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    1.3418   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    0.0647   -3.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -1.5833   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -0.1337   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -1.7454   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    1.0121    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -1.0255    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.7071    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -2.6074   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -1.9692   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -2.2563    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    1.1754   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -0.9556   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    0.7033   -2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.0638   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    1.7199   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    2.4948    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -0.0349    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -0.9197   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    1.1719   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    2.1115    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    0.0121    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  1
 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  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  1
 12 44  1  6
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  1
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  1
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      46.274 -24.804   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      49.086 -26.061   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      44.712 -25.773   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      35.422 -32.409   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.727 -26.938   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      46.433 -26.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      47.838 -26.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.671 -28.489   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.517 -26.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.185 -27.239   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.659 -30.028   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.728 -27.708   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.759 -31.644   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.728 -29.248   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.394 -30.018   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.647 -31.632   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.061 -29.248   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.206 -32.479   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.084 -28.478   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.232 -29.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.772 -29.973   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.185 -29.717   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.419 -31.622   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.036 -32.435   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.394 -26.938   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.061 -27.708   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      44.069 -30.473   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      43.256 -30.962   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      39.651 -32.865   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      42.127 -28.632   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   10                                                            
CONECT    4   13                                                            
CONECT    5   26                                                            
CONECT    6    1    7   10                                                  
CONECT    7    2    6                                                       
CONECT    8   11                                                            
CONECT    9   12                                                            
CONECT   10    3    6   12   19                                             
CONECT   11    8   16   17   20                                             
CONECT   12    9   10   14   25                                             
CONECT   13    4   18   21                                                  
CONECT   14   12   15   22   27                                             
CONECT   15   14   17   23   28                                             
CONECT   16   11   18   24   29                                             
CONECT   17   11   15   26   30                                             
CONECT   18   13   16                                                       
CONECT   19   10   22                                                       
CONECT   20   11   21                                                       
CONECT   21   13   20                                                       
CONECT   22   14   19                                                       
CONECT   23   15   24                                                       
CONECT   24   16   23                                                       
CONECT   25   12   26                                                       
CONECT   26    5   17   25                                                  
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0003128
HETATM    1  C1  UNL     1      -2.599  -2.062   0.216  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.477  -0.558   0.262  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.234  -0.087   1.487  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.722   0.098   1.158  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.892   1.329   0.279  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.050   2.479   1.049  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.644   1.455  -0.545  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.132   0.072  -0.942  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.212   0.265  -2.103  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.004  -0.582  -2.121  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.254  -0.676  -0.827  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.083  -0.080   0.332  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.340  -0.456   1.557  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.915  -0.906   2.533  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.125  -0.299   1.641  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.860  -0.460   0.357  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.298  -1.876   0.113  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.004   0.074  -0.771  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.938   0.019  -1.923  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.200   0.624  -1.287  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.023   0.509   0.211  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.597   1.694   0.810  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.285   0.068   0.856  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.804  -1.100   0.308  1.00  0.00           O  
HETATM   25  C21 UNL     1       5.372   1.128   0.682  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.507   0.676   1.371  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.715  -2.416  -0.826  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.484  -2.441   0.768  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.717  -2.570   0.646  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.832   0.842   1.893  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.237  -0.878   2.292  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.072  -0.759   0.566  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.230   0.210   2.138  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.768   1.226  -0.405  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.812   2.408   1.677  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.845   2.035  -0.060  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.882   1.999  -1.505  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.027  -0.530  -1.197  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.886   1.342  -2.200  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.797   0.065  -3.029  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.246  -1.583  -2.532  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.287  -0.134  -2.871  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.176  -1.745  -0.563  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.064   1.012   0.155  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.585  -1.025   2.376  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.393   0.707   2.081  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.501  -2.607  -0.017  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.948  -1.969  -0.787  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.931  -2.256   0.971  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.853   1.175  -0.545  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.118  -0.956  -2.360  1.00  0.00           H  
HETATM   52  H26 UNL     1       1.587   0.703  -2.724  1.00  0.00           H  
HETATM   53  H27 UNL     1       4.051   0.064  -1.674  1.00  0.00           H  
HETATM   54  H28 UNL     1       3.226   1.720  -1.560  1.00  0.00           H  
HETATM   55  H29 UNL     1       2.913   2.495   0.322  1.00  0.00           H  
HETATM   56  H30 UNL     1       4.187  -0.035   1.975  1.00  0.00           H  
HETATM   57  H31 UNL     1       5.399  -0.920  -0.462  1.00  0.00           H  
HETATM   58  H32 UNL     1       5.642   1.172  -0.390  1.00  0.00           H  
HETATM   59  H33 UNL     1       5.031   2.111   1.070  1.00  0.00           H  
HETATM   60  H34 UNL     1       6.259   0.012   2.068  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

HMDB0003128
     RDKit          3D
Cortolone
 60 63  0  0  0  0  0  0  0  0999 V2000
   -2.5991   -2.0620    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.5576    0.2621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2335   -0.0867    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221    0.0981    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923    1.3287    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0499    2.4787    1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    1.4546   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    0.0715   -0.9417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2123    0.2647   -2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -0.5823   -2.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -0.6757   -0.8266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0834   -0.0800    0.3324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3400   -0.4559    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -0.9063    2.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -0.2992    1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   -0.4605    0.3574 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2981   -1.8761    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    0.0740   -0.7710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9377    0.0190   -1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    0.6242   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.5088    0.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5966    1.6935    0.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    0.0680    0.8560 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8038   -1.1000    0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    1.1280    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071    0.6760    1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -2.4156   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -2.4409    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -2.5698    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    0.8418    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370   -0.8782    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -0.7590    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301    0.2099    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    1.2257   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118    2.4078    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    2.0349   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    1.9990   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270   -0.5300   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    1.3418   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    0.0647   -3.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -1.5833   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -0.1337   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -1.7454   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    1.0121    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -1.0255    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.7071    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -2.6074   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -1.9692   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -2.2563    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    1.1754   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -0.9556   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    0.7033   -2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.0638   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    1.7199   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    2.4948    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -0.0349    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -0.9197   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    1.1719   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    2.1115    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    0.0121    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  1
 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  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  1
 12 44  1  6
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  1
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  1
 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
Cortolone, (3alpha,5alpha,20S)-isomer	HMDB
Cortolone, (3alpha,5beta,20R)-isomer	HMDB
20alpha-Cortolone	HMDB
5a,17,20a,21-Tetrol-11-one	HMDB
a-Cortolone	HMDB
alpha-Cortolone	HMDB
Cortolon	HMDB

Chemical Formula

C₂₁H₃₄O₅

Average Molecular Weight

366.4917

Monoisotopic Molecular Weight

366.240624198

IUPAC Name

(1S,2S,5R,7R,10S,11S,14R,15S)-14-[(1S)-1,2-dihydroxyethyl]-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one

Traditional Name

α-cortolone

CAS Registry Number

516-42-7

SMILES

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

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+/m1/s1

InChI Key

JXCOSKURGJMQSG-AZQJGLEESA-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

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

21-hydroxy steroid (CHEBI:3899 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0003128)
Cell membrane (HMDB: HMDB0003128)

Biofluid or Excreta

Urine (HMDB: HMDB0003128)

Tissue substructure

Hepatic tissue (HMDB: HMDB0003128)

Excreta

Biofluid or Excreta

Urine (PMID: 15560936)
Feces (PMID: 29808030)

Cellular substructure

Extracellular (HMDB: HMDB0003128)
Membrane (HMDB: HMDB0003128)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003128)

Source

Endogenous

Endogenous (HMDB: HMDB0003128)

Animal

Animal (HMDB: HMDB0003128)

Exogenous

Food

Food (HMDB: HMDB0003128)

Animal origin

Poultry

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

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0003128)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0003128)

Cellular process

Cell signaling (HMDB: HMDB0003128)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0003128)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0003128)

Molecular messenger

Hormone (HMDB: HMDB0003128)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0003128)

Emulsifier (HMDB: HMDB0003128)

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	40.9 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]+	183.399	31661259
DarkChem	[M-H]-	176.499	31661259
DeepCCS	[M-2H]-	219.841	30932474
DeepCCS	[M+Na]+	194.862	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
Cortolone	[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C	2571.0	Standard polar	33892256
Cortolone	[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C	3206.9	Standard non polar	33892256
Cortolone	[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C	3429.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cortolone,1TMS,isomer #1	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO	3291.1	Semi standard non polar	33892256
Cortolone,1TMS,isomer #2	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C	3263.8	Semi standard non polar	33892256
Cortolone,1TMS,isomer #3	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C	3266.0	Semi standard non polar	33892256
Cortolone,1TMS,isomer #4	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO	3273.1	Semi standard non polar	33892256
Cortolone,1TMS,isomer #5	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO	3085.9	Semi standard non polar	33892256
Cortolone,1TMS,isomer #6	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO	3148.2	Semi standard non polar	33892256
Cortolone,2TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO	3249.9	Semi standard non polar	33892256
Cortolone,2TMS,isomer #10	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C	3238.7	Semi standard non polar	33892256
Cortolone,2TMS,isomer #11	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C	3063.6	Semi standard non polar	33892256
Cortolone,2TMS,isomer #12	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C	3086.9	Semi standard non polar	33892256
Cortolone,2TMS,isomer #13	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO	3057.7	Semi standard non polar	33892256
Cortolone,2TMS,isomer #14	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO	3097.6	Semi standard non polar	33892256
Cortolone,2TMS,isomer #2	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	3294.5	Semi standard non polar	33892256
Cortolone,2TMS,isomer #3	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	3307.6	Semi standard non polar	33892256
Cortolone,2TMS,isomer #4	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO	3078.0	Semi standard non polar	33892256
Cortolone,2TMS,isomer #5	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO	3125.6	Semi standard non polar	33892256
Cortolone,2TMS,isomer #6	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C	3245.9	Semi standard non polar	33892256
Cortolone,2TMS,isomer #7	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3251.8	Semi standard non polar	33892256
Cortolone,2TMS,isomer #8	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C	3072.2	Semi standard non polar	33892256
Cortolone,2TMS,isomer #9	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C	3102.6	Semi standard non polar	33892256
Cortolone,3TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	3281.7	Semi standard non polar	33892256
Cortolone,3TMS,isomer #10	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3231.4	Semi standard non polar	33892256
Cortolone,3TMS,isomer #11	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C	3082.0	Semi standard non polar	33892256
Cortolone,3TMS,isomer #12	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C	3067.5	Semi standard non polar	33892256
Cortolone,3TMS,isomer #13	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3065.1	Semi standard non polar	33892256
Cortolone,3TMS,isomer #14	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3074.9	Semi standard non polar	33892256
Cortolone,3TMS,isomer #15	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C	3044.5	Semi standard non polar	33892256
Cortolone,3TMS,isomer #16	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C	3048.0	Semi standard non polar	33892256
Cortolone,3TMS,isomer #2	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	3276.8	Semi standard non polar	33892256
Cortolone,3TMS,isomer #3	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO	3077.7	Semi standard non polar	33892256
Cortolone,3TMS,isomer #4	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO	3073.4	Semi standard non polar	33892256
Cortolone,3TMS,isomer #5	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3310.3	Semi standard non polar	33892256
Cortolone,3TMS,isomer #6	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	3101.2	Semi standard non polar	33892256
Cortolone,3TMS,isomer #7	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	3128.1	Semi standard non polar	33892256
Cortolone,3TMS,isomer #8	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	3101.3	Semi standard non polar	33892256
Cortolone,3TMS,isomer #9	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	3113.0	Semi standard non polar	33892256
Cortolone,4TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3290.7	Semi standard non polar	33892256
Cortolone,4TMS,isomer #2	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	3125.4	Semi standard non polar	33892256
Cortolone,4TMS,isomer #3	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	3120.1	Semi standard non polar	33892256
Cortolone,4TMS,isomer #4	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	3108.3	Semi standard non polar	33892256
Cortolone,4TMS,isomer #5	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	3098.6	Semi standard non polar	33892256
Cortolone,4TMS,isomer #6	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3095.4	Semi standard non polar	33892256
Cortolone,4TMS,isomer #7	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3141.1	Semi standard non polar	33892256
Cortolone,4TMS,isomer #8	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3069.5	Semi standard non polar	33892256
Cortolone,4TMS,isomer #9	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3063.9	Semi standard non polar	33892256
Cortolone,5TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3100.5	Semi standard non polar	33892256
Cortolone,5TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3229.1	Standard non polar	33892256
Cortolone,5TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3314.9	Standard polar	33892256
Cortolone,5TMS,isomer #2	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3116.2	Semi standard non polar	33892256
Cortolone,5TMS,isomer #2	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3154.6	Standard non polar	33892256
Cortolone,5TMS,isomer #2	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3359.0	Standard polar	33892256
Cortolone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]1([C@@H](O)CO)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3542.4	Semi standard non polar	33892256
Cortolone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](CO)[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	3517.6	Semi standard non polar	33892256
Cortolone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[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)C[C@@]21C	3532.5	Semi standard non polar	33892256
Cortolone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@]4(O)[C@@H](O)CO)[C@@H]3CC[C@@H]2C1	3506.6	Semi standard non polar	33892256
Cortolone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]2CC[C@](O)([C@@H](O)CO)[C@@]2(C)C1	3350.3	Semi standard non polar	33892256
Cortolone,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O)[C@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]12	3381.8	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](CO)[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	3764.3	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[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	3715.6	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[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	3512.7	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[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	3547.5	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)[C@@H]2CC[C@](O)([C@@H](O)CO)[C@@]2(C)C1	3513.8	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O)[C@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	3525.8	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[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	3787.6	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)[C@@H](O)CO)[C@@H]3CC[C@@H]2C1	3710.1	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]2CC[C@](O[Si](C)(C)C(C)(C)C)([C@@H](O)CO)[C@@]2(C)C1	3526.3	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]12	3563.5	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[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	3757.2	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H](CO)[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	3705.2	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]2CC[C@](O)([C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1	3524.0	Semi standard non polar	33892256
Cortolone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]12	3544.3	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[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	4019.0	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[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	3929.2	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[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	3719.0	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[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	3742.2	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)[C@@H]2CC[C@](O)([C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1	3731.9	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	3700.7	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[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	3714.6	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC[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	3714.8	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](CO)[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	3964.7	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]2CC[C@](O[Si](C)(C)C(C)(C)C)([C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1	3736.8	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]12	3786.1	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[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	3976.6	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[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	3733.1	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[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	3768.0	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)[C@@H]2CC[C@](O[Si](C)(C)C(C)(C)C)([C@@H](O)CO)[C@@]2(C)C1	3720.1	Semi standard non polar	33892256
Cortolone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	3718.5	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[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	4202.8	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[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	3940.3	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[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	3997.2	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)[C@@H]2CC[C@](O[Si](C)(C)C(C)(C)C)([C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1	3941.2	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	3935.0	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[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	3940.1	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[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	3939.2	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[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	3924.4	Semi standard non polar	33892256
Cortolone,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[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	3916.8	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 - Cortolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-3319000000-21ccb6077d496d19d89c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortolone GC-MS (4 TMS) - 70eV, Positive	splash10-000l-1201139000-f10b8aa6b7295a419813	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 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 - Cortolone 10V, Positive-QTOF	splash10-00kb-0019000000-1920aa591391279e5b03	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortolone 20V, Positive-QTOF	splash10-001j-0129000000-57e86c2dbf01a686c6ac	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortolone 40V, Positive-QTOF	splash10-01p9-2292000000-137b0f848fec6a19d4ee	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortolone 10V, Negative-QTOF	splash10-014i-0009000000-64630d6dbef8f1af9b95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortolone 20V, Negative-QTOF	splash10-05n1-3039000000-a9418ec033a752ba2efa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortolone 40V, Negative-QTOF	splash10-052u-5097000000-49285cc5895035763754	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortolone 10V, Negative-QTOF	splash10-014i-0009000000-44285e972a9370f0bcdc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortolone 20V, Negative-QTOF	splash10-014r-0009000000-0aa7cbf55342fd38a9de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortolone 40V, Negative-QTOF	splash10-0gbi-0049000000-0525ab10e5951e6696fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortolone 10V, Positive-QTOF	splash10-00l2-0009000000-a50c09cee301f58e3db5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortolone 20V, Positive-QTOF	splash10-014j-0901000000-7b1d26399016cdb46c42	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortolone 40V, Positive-QTOF	splash10-00kb-8950000000-93ba12c45160faa96c07	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Urine	Detected and Quantified	0.13 (0.12-0.16) umol/mmol creatinine	Adult (>18 years old)	Male	Normal	11085621	details
Urine	Detected and Quantified	0.13 (0.06-0.16) umol/mmol creatinine	Adult (>18 years old)	Female	Normal	11085621	details
Urine	Detected and Quantified	0.0002 +/- 0.0001 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	12707870	details
Urine	Detected and Quantified	0.19 +/- 0.025 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	15560936	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected and Quantified	0.0003 +/- 0.00032 umol/mmol creatinine	Adult (>18 years old)	Female	Stress urinary incontinence	12707870	details
Urine	Detected and Quantified	0.17 +/- 0.02 umol/mmol creatinine	Adult (>18 years old)	Female	Eating disorder	15560936	details
Urine	Detected and Quantified	0.53 +/- 0.079 umol/mmol creatinine	Adult (>18 years old)	Female	Eating disorder	15560936	details

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

FDB023110

KNApSAcK ID

Not Available

Chemspider ID

141038

KEGG Compound ID

C05481

BioCyc ID

CORTOLONE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

3175

PubChem Compound

160499

PDB ID

Not Available

ChEBI ID

3899

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

McEwen CN, McKay RG, Larsen BS: Analysis of solids, liquids, and biological tissues using solids probe introduction at atmospheric pressure on commercial LC/MS instruments. Anal Chem. 2005 Dec 1;77(23):7826-31. [PubMed:16316194 ]
Kraan GP, Derks HJ, Drayer NM: Quantification of polar glucocorticosteroids in the urine of pregnant and nonpregnant women: a comparison with 6 alpha-hydroxylated metabolites of cortisol in neonatal urine and amniotic fluid. J Clin Endocrinol Metab. 1980 Oct;51(4):754-8. [PubMed:7419663 ]

Showing metabocard for Cortolone (HMDB0003128)

MOL for HMDB0003128 (Cortolone)

3D MOL for HMDB0003128 (Cortolone)

3D SDF for HMDB0003128 (Cortolone)

3D-SDF for HMDB0003128 (Cortolone)

PDB for HMDB0003128 (Cortolone)

3D PDB for HMDB0003128 (Cortolone)

SMILES for HMDB0003128 (Cortolone)

INCHI for HMDB0003128 (Cortolone)

Structure for HMDB0003128 (Cortolone)

3D Structure for HMDB0003128 (Cortolone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra