MiMeDB: Showing metabocard for Cortolone (MMDBc0000597)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:50:46 UTC

Update Date

2024-04-30 19:33:11 UTC

Metabolite ID

MMDBc0000597

Metabolite Identification

Common Name

Cortolone

Description

It is one of the steriod metabolites. It is found in the urine of pregnant (36-40 weeks of gestation) and nonpregnant women and in amniotic fluid from nearly fullterm pregnant women.(PMID: 7419663 ).

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>
MMDBc0000597

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₂₁H₃₄O₅

Average Mass

366.4917

Monoisotopic Mass

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

Not Available

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-3319000000-21ccb6077d496d19d89c	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-000l-1201139000-f10b8aa6b7295a419813	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0019000000-1920aa591391279e5b03	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-0129000000-57e86c2dbf01a686c6ac	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-2292000000-137b0f848fec6a19d4ee	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-64630d6dbef8f1af9b95	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05n1-3039000000-a9418ec033a752ba2efa	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052u-5097000000-49285cc5895035763754	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-44285e972a9370f0bcdc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-0009000000-0aa7cbf55342fd38a9de	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gbi-0049000000-0525ab10e5951e6696fb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00l2-0009000000-a50c09cee301f58e3db5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-0901000000-7b1d26399016cdb46c42	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-8950000000-93ba12c45160faa96c07	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	3	Human feces; Human ; Human urine; Human sputum	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected and Quantified	0.0002	0.0001			umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	12707870
Human Urine	Detected and Quantified	0.13		0.06	0.16	umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	11085621
Human Urine	Detected and Quantified	0.13		0.12	0.16	umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	11085621
Human Urine	Detected and Quantified	0.19	0.025			umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	15560936
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030
Human Blood	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0003128

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

References

Synthesis Reference

Not Available

General References

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. doi: 10.1210/jcem-51-4-754. [PubMed:7419663 ]
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. doi: 10.1021/ac051470k. [PubMed:16316194 ]

Showing metabocard for Cortolone (MMDBc0000597)

MOL for #<Metabolite:0x000055e8c8f93010>

3D MOL for #<Metabolite:0x000055e8c8f93010>

3D SDF for #<Metabolite:0x000055e8c8f93010>

3D-SDF for #<Metabolite:0x000055e8c8f93010>

PDB for #<Metabolite:0x000055e8c8f93010>

3D PDB for #<Metabolite:0x000055e8c8f93010>

SMILES for #<Metabolite:0x000055e8c8f93010>

INCHI for #<Metabolite:0x000055e8c8f93010>

Structure for #<Metabolite:0x000055e8c8f93010>

3D Structure for #<Metabolite:0x000055e8c8f93010>