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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:00 UTC

HMDB ID

HMDB0000332

Secondary Accession Numbers

HMDB00332

Metabolite Identification

Common Name

18-Oxocortisol

Description

18-Oxocortisol belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Thus, 18-oxocortisol is considered to be a steroid. Based on a literature review a small amount of articles have been published on 18-Oxocortisol.

Structure

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

18-Oxocortisol.mol
  Mrv0541 02231218272D          

 30 33  0  0  0  0            999 V2000
   -2.4944   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -2.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0780   -0.4902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8626   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    0.5898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8511    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    2.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    1.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    0.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    0.3348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0718    1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    0.3348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0654    0.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -0.4902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0654   -0.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0654   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326    1.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -1.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  1  0  0  0
 13 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 20 27  2  0  0  0  0
 24 28  1  6  0  0  0
  9 29  1  1  0  0  0
 10 30  1  6  0  0  0
M  END

HMDB0000332
     RDKit          3D
18-Oxocortisol
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.5693    1.2174    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564    0.4015    0.0396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1397    1.1857   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    0.3844   -2.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800   -0.5248   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -0.5990   -1.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747   -1.3392   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134   -0.9017    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -1.7475    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -1.7662    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -0.4239    1.0354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0119    0.0559   -0.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2918    1.1226   -0.9723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4429    2.3986   -0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    0.7862   -1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191    0.5427    0.2224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4714    1.7818    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    1.8091    2.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -0.6672    0.7896 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8744   -0.9529    2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.2526    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    0.2417    0.3400 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9687    1.3782    0.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -0.8325   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521   -1.9613   -0.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -0.5553   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334   -1.6278   -2.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.6789    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    2.0791    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    0.6063    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.9337   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    1.7750   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -0.1718   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    1.0883   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -2.2987   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -1.3839    2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -2.8068    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -2.1389    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -2.5290    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    0.2236    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -0.8461   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031    1.1362   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968    3.0324   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    1.6737   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -0.0403   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    2.7441    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -1.4756    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -2.0527    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -0.6694    2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -0.8794    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    0.6346    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253    1.9228   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    0.2922   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -0.2214   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   -2.4612   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8  2  1  0
 19 11  1  0
 12  2  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  6
 13 42  1  6
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  6
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
M  END

18-Oxocortisol.mol
  Mrv0541 02231218272D          

 30 33  0  0  0  0            999 V2000
   -2.4944   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -2.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0780   -0.4902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8626   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    0.5898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8511    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    2.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    1.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    0.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    0.3348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0718    1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    0.3348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0654    0.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -0.4902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0654   -0.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0654   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326    1.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -1.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  1  0  0  0
 13 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 20 27  2  0  0  0  0
 24 28  1  6  0  0  0
  9 29  1  1  0  0  0
 10 30  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000332

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@](O)(C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,11,14-16,18,22,25,27H,2-7,9-10H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m0/s1

> <INCHI_KEY>
XUQWWIFROYJHCU-FJNAKSJRSA-N

> <FORMULA>
C21H28O6

> <MOLECULAR_WEIGHT>
376.4434

> <EXACT_MASS>
376.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41142049292053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-15-carbaldehyde

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.30824278133333294

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.854446840544714

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.418627336232273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.854295100750849

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
98.1918

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-oxocortisol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000332
     RDKit          3D
18-Oxocortisol
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.5693    1.2174    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564    0.4015    0.0396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1397    1.1857   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    0.3844   -2.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800   -0.5248   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -0.5990   -1.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747   -1.3392   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134   -0.9017    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -1.7475    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -1.7662    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -0.4239    1.0354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0119    0.0559   -0.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2918    1.1226   -0.9723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4429    2.3986   -0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    0.7862   -1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191    0.5427    0.2224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4714    1.7818    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    1.8091    2.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -0.6672    0.7896 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8744   -0.9529    2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.2526    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    0.2417    0.3400 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9687    1.3782    0.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -0.8325   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521   -1.9613   -0.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -0.5553   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334   -1.6278   -2.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.6789    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    2.0791    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    0.6063    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.9337   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    1.7750   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -0.1718   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    1.0883   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -2.2987   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -1.3839    2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -2.8068    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -2.1389    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -2.5290    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    0.2236    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -0.8461   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031    1.1362   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968    3.0324   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    1.6737   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -0.0403   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    2.7441    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -1.4756    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -2.0527    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -0.6694    2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -0.8794    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    0.6346    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253    1.9228   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    0.2922   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -0.2214   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   -2.4612   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8  2  1  0
 19 11  1  0
 12  2  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  6
 13 42  1  6
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  6
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 18-Oxocortisol.mol                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.656  -3.225   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.990  -3.995   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.656  -1.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.322  -0.915   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.322  -3.995   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.989  -3.225   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.655  -3.995   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.679  -3.225   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.679  -1.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.012  -0.915   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.477  -1.391   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.382  -0.145   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.477   1.101   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.455   2.843   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.936   3.995   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.656   3.819   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.990   2.804   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.873   1.752   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.012   0.625   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.001   2.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.679   1.395   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.655   0.625   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.989   1.395   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.655  -0.915   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.989  -1.685   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.989  -0.145   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.621   2.904   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0      -0.655  -2.455   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.679  -0.145   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.012  -2.455   0.000  0.00  0.00           H+0
CONECT    1    2    3    5                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3   25                                                       
CONECT    5    1    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   24   29                                             
CONECT   10    9   11   19   30                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18   19                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13                                                            
CONECT   19   13   10   20   21                                             
CONECT   20   19   27                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    9   25   28                                             
CONECT   25   24    4    6   26                                             
CONECT   26   25                                                            
CONECT   27   20                                                            
CONECT   28   24                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0000332
HETATM    1  C1  UNL     1      -2.569   1.217   1.337  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.456   0.402   0.040  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.140   1.186  -1.019  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.802   0.384  -2.103  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.780  -0.525  -1.416  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.976  -0.599  -1.713  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.175  -1.339  -0.333  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.113  -0.902   0.322  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.543  -1.748   1.381  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.045  -1.766   1.405  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.408  -0.424   1.035  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.012   0.056  -0.247  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.292   1.123  -0.972  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.443   2.399  -0.467  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.174   0.786  -1.139  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.719   0.543   0.222  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.471   1.782   1.032  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.117   1.809   2.173  1.00  0.00           O  
HETATM   19  C16 UNL     1       1.060  -0.667   0.790  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.874  -0.953   2.001  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.202  -0.253   1.796  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.161   0.242   0.340  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.969   1.378   0.209  1.00  0.00           O  
HETATM   24  C20 UNL     1       3.697  -0.833  -0.501  1.00  0.00           C  
HETATM   25  O5  UNL     1       3.252  -1.961  -0.610  1.00  0.00           O  
HETATM   26  C21 UNL     1       4.916  -0.555  -1.329  1.00  0.00           C  
HETATM   27  O6  UNL     1       5.333  -1.628  -2.078  1.00  0.00           O  
HETATM   28  H1  UNL     1      -3.602   1.679   1.326  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.880   2.079   1.341  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.530   0.606   2.236  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.491   1.934  -1.474  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.977   1.775  -0.537  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.098  -0.172  -2.736  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.405   1.088  -2.710  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.627  -2.299  -0.095  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.899  -1.384   2.366  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.870  -2.807   1.317  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.646  -2.139   2.371  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.723  -2.529   0.648  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.559   0.224   1.898  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.038  -0.846  -0.931  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.703   1.136  -2.022  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.297   3.032  -1.218  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.674   1.674  -1.613  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.256  -0.040  -1.837  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.630   2.744   0.533  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.102  -1.476   0.033  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.115  -2.053   2.039  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.394  -0.669   2.958  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.068  -0.879   1.991  1.00  0.00           H  
HETATM   51  H24 UNL     1       3.287   0.635   2.490  1.00  0.00           H  
HETATM   52  H25 UNL     1       3.725   1.923  -0.556  1.00  0.00           H  
HETATM   53  H26 UNL     1       4.721   0.292  -2.047  1.00  0.00           H  
HETATM   54  H27 UNL     1       5.743  -0.221  -0.685  1.00  0.00           H  
HETATM   55  H28 UNL     1       5.439  -2.461  -1.595  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    8   12
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    6    7
CONECT    7    8    8   35
CONECT    8    9
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   19   40
CONECT   12   13   41
CONECT   13   14   15   42
CONECT   14   43
CONECT   15   16   44   45
CONECT   16   17   19   22
CONECT   17   18   18   46
CONECT   19   20   47
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   23   24
CONECT   23   52
CONECT   24   25   25   26
CONECT   26   27   53   54
CONECT   27   55
END

HMDB0000332
     RDKit          3D
18-Oxocortisol
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.5693    1.2174    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564    0.4015    0.0396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1397    1.1857   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    0.3844   -2.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800   -0.5248   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -0.5990   -1.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747   -1.3392   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134   -0.9017    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -1.7475    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -1.7662    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -0.4239    1.0354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0119    0.0559   -0.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2918    1.1226   -0.9723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4429    2.3986   -0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    0.7862   -1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191    0.5427    0.2224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4714    1.7818    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    1.8091    2.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -0.6672    0.7896 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8744   -0.9529    2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.2526    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    0.2417    0.3400 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9687    1.3782    0.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -0.8325   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521   -1.9613   -0.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -0.5553   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334   -1.6278   -2.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.6789    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    2.0791    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    0.6063    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.9337   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    1.7750   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -0.1718   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    1.0883   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -2.2987   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -1.3839    2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -2.8068    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -2.1389    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -2.5290    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    0.2236    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -0.8461   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031    1.1362   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968    3.0324   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    1.6737   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -0.0403   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    2.7441    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -1.4756    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -2.0527    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -0.6694    2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -0.8794    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    0.6346    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253    1.9228   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    0.2922   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -0.2214   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   -2.4612   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8  2  1  0
 19 11  1  0
 12  2  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  6
 13 42  1  6
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  6
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11b,17,21-Trihydroxy-3,20-dioxo-pregn-4-en-18-al	HMDB
11 beta,17 alpha,21-Trihydroxy-3,20-diketo-4-pregnene-18-al	HMDB

Chemical Formula

C₂₁H₂₈O₆

Average Molecular Weight

376.4434

Monoisotopic Molecular Weight

376.188588628

IUPAC Name

(1S,2R,10S,11S,14S,15R,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-15-carbaldehyde

Traditional Name

18-oxocortisol

CAS Registry Number

2410-60-8

SMILES

[H][C@@]12CC[C@@](O)(C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O

InChI Identifier

InChI=1S/C21H28O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,11,14-16,18,22,25,27H,2-7,9-10H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m0/s1

InChI Key

XUQWWIFROYJHCU-FJNAKSJRSA-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
20-oxosteroid
Pregnane-skeleton
18-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
17-hydroxysteroid
Delta-4-steroid
Cyclohexenone
Alpha-hydroxy ketone
Tertiary alcohol
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Organic oxide
Organic oxygen compound
Primary alcohol
Carbonyl group
Aldehyde
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030194 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 8038908)

Cellular substructure

Organ substructure

Adrenal cortex (HMDB: HMDB0000332)
Adrenal cortex (HMDB: HMDB0000332)

Excreta

Biofluid or Excreta

Feces (PMID: 28701177)
Urine (HMDB: HMDB0000332)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0000332)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000332)

Source

Endogenous

Endogenous (HMDB: HMDB0000332)

Animal

Animal (HMDB: HMDB0000332)

Exogenous

Food

Food (HMDB: HMDB0000332)

Animal origin

Poultry

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0000332)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000332)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000332)

Lipid metabolism pathway (HMDB: HMDB0000332)

Cellular process

Cell signaling (HMDB: HMDB0000332)

Biochemical process

Lipid transport (HMDB: HMDB0000332)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0000332)

Molecular messenger

Hormone (HMDB: HMDB0000332)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000332)

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	0.78 g/L	ALOGPS
logP	0.82	ALOGPS
logP	0.31	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	98.19 m³·mol⁻¹	ChemAxon
Polarizability	39.41 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]+	188.815	31661259
DarkChem	[M-H]-	185.229	31661259
AllCCS	[M+H]+	190.056	32859911
AllCCS	[M-H]-	193.776	32859911
DeepCCS	[M-2H]-	219.093	30932474
DeepCCS	[M+Na]+	193.179	30932474
AllCCS	[M+H]+	190.1	32859911
AllCCS	[M+H-H2O]+	187.6	32859911
AllCCS	[M+NH4]+	192.3	32859911
AllCCS	[M+Na]+	193.0	32859911
AllCCS	[M-H]-	193.8	32859911
AllCCS	[M+Na-2H]-	194.1	32859911
AllCCS	[M+HCOO]-	194.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
18-Oxocortisol	[H][C@@]12CC[C@@](O)(C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O	3337.3	Standard polar	33892256
18-Oxocortisol	[H][C@@]12CC[C@@](O)(C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O	3044.7	Standard non polar	33892256
18-Oxocortisol	[H][C@@]12CC[C@@](O)(C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O	3502.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
18-Oxocortisol,1TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=O)CO	3450.4	Semi standard non polar	33892256
18-Oxocortisol,1TMS,isomer #2	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=O)CO[Si](C)(C)C	3426.8	Semi standard non polar	33892256
18-Oxocortisol,1TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=O)CO	3352.2	Semi standard non polar	33892256
18-Oxocortisol,1TMS,isomer #4	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=CO)O[Si](C)(C)C	3362.8	Semi standard non polar	33892256
18-Oxocortisol,1TMS,isomer #5	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=O)CO	3365.1	Semi standard non polar	33892256
18-Oxocortisol,2TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=O)CO	3356.9	Semi standard non polar	33892256
18-Oxocortisol,2TMS,isomer #10	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=CO)O[Si](C)(C)C	3281.1	Semi standard non polar	33892256
18-Oxocortisol,2TMS,isomer #2	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3471.7	Semi standard non polar	33892256
18-Oxocortisol,2TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=O)CO	3356.6	Semi standard non polar	33892256
18-Oxocortisol,2TMS,isomer #4	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3381.1	Semi standard non polar	33892256
18-Oxocortisol,2TMS,isomer #5	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=O)CO[Si](C)(C)C	3327.0	Semi standard non polar	33892256
18-Oxocortisol,2TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=O)CO[Si](C)(C)C	3340.5	Semi standard non polar	33892256
18-Oxocortisol,2TMS,isomer #7	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3368.4	Semi standard non polar	33892256
18-Oxocortisol,2TMS,isomer #8	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=O)CO	3238.2	Semi standard non polar	33892256
18-Oxocortisol,2TMS,isomer #9	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=CO)O[Si](C)(C)C	3250.6	Semi standard non polar	33892256
18-Oxocortisol,3TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3384.1	Semi standard non polar	33892256
18-Oxocortisol,3TMS,isomer #10	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=CO)O[Si](C)(C)C	3124.3	Semi standard non polar	33892256
18-Oxocortisol,3TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=O)CO	3255.7	Semi standard non polar	33892256
18-Oxocortisol,3TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3265.2	Semi standard non polar	33892256
18-Oxocortisol,3TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3359.1	Semi standard non polar	33892256
18-Oxocortisol,3TMS,isomer #5	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3389.6	Semi standard non polar	33892256
18-Oxocortisol,3TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3286.0	Semi standard non polar	33892256
18-Oxocortisol,3TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=O)CO[Si](C)(C)C	3199.3	Semi standard non polar	33892256
18-Oxocortisol,3TMS,isomer #8	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3232.8	Semi standard non polar	33892256
18-Oxocortisol,3TMS,isomer #9	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3242.7	Semi standard non polar	33892256
18-Oxocortisol,4TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3263.8	Semi standard non polar	33892256
18-Oxocortisol,4TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3345.1	Standard non polar	33892256
18-Oxocortisol,4TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3667.5	Standard polar	33892256
18-Oxocortisol,4TMS,isomer #2	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3298.9	Semi standard non polar	33892256
18-Oxocortisol,4TMS,isomer #2	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3240.8	Standard non polar	33892256
18-Oxocortisol,4TMS,isomer #2	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3685.9	Standard polar	33892256
18-Oxocortisol,4TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3184.3	Semi standard non polar	33892256
18-Oxocortisol,4TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3283.8	Standard non polar	33892256
18-Oxocortisol,4TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3755.5	Standard polar	33892256
18-Oxocortisol,4TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3260.9	Semi standard non polar	33892256
18-Oxocortisol,4TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3385.9	Standard non polar	33892256
18-Oxocortisol,4TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3762.5	Standard polar	33892256
18-Oxocortisol,4TMS,isomer #5	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3115.3	Semi standard non polar	33892256
18-Oxocortisol,4TMS,isomer #5	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3308.9	Standard non polar	33892256
18-Oxocortisol,4TMS,isomer #5	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3828.4	Standard polar	33892256
18-Oxocortisol,5TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3183.4	Semi standard non polar	33892256
18-Oxocortisol,5TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3328.5	Standard non polar	33892256
18-Oxocortisol,5TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3631.2	Standard polar	33892256
18-Oxocortisol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C=O	3694.6	Semi standard non polar	33892256
18-Oxocortisol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C=O	3711.0	Semi standard non polar	33892256
18-Oxocortisol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C=O)[C@@H](CC[C@@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	3603.0	Semi standard non polar	33892256
18-Oxocortisol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C=O	3608.5	Semi standard non polar	33892256
18-Oxocortisol,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=O)CO	3628.8	Semi standard non polar	33892256
18-Oxocortisol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C=O	3993.1	Semi standard non polar	33892256
18-Oxocortisol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=CO)O[Si](C)(C)C(C)(C)C	3747.6	Semi standard non polar	33892256
18-Oxocortisol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C=O)[C@@H](CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	3824.5	Semi standard non polar	33892256
18-Oxocortisol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C=O	3875.1	Semi standard non polar	33892256
18-Oxocortisol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO	3841.4	Semi standard non polar	33892256
18-Oxocortisol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C=O	3847.4	Semi standard non polar	33892256
18-Oxocortisol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C=O	3866.4	Semi standard non polar	33892256
18-Oxocortisol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C=O	3837.9	Semi standard non polar	33892256
18-Oxocortisol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C=O	3720.1	Semi standard non polar	33892256
18-Oxocortisol,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=O)CO	3709.9	Semi standard non polar	33892256
18-Oxocortisol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C=O	4093.4	Semi standard non polar	33892256
18-Oxocortisol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O)C(=CO)O[Si](C)(C)C(C)(C)C	3818.6	Semi standard non polar	33892256
18-Oxocortisol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C=O	4117.1	Semi standard non polar	33892256
18-Oxocortisol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C=O	4086.3	Semi standard non polar	33892256
18-Oxocortisol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C=O	3984.6	Semi standard non polar	33892256
18-Oxocortisol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO	3931.9	Semi standard non polar	33892256
18-Oxocortisol,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	4005.1	Semi standard non polar	33892256
18-Oxocortisol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C=O	3930.9	Semi standard non polar	33892256
18-Oxocortisol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C=O	3900.2	Semi standard non polar	33892256
18-Oxocortisol,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C=O	3945.7	Semi standard non polar	33892256
18-Oxocortisol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C=O	4173.7	Semi standard non polar	33892256
18-Oxocortisol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C=O	4039.7	Standard non polar	33892256
18-Oxocortisol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C=O	3889.4	Standard polar	33892256
18-Oxocortisol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C=O	4134.7	Semi standard non polar	33892256
18-Oxocortisol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C=O	4034.0	Standard non polar	33892256
18-Oxocortisol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C=O	3882.3	Standard polar	33892256
18-Oxocortisol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C=O	4174.8	Semi standard non polar	33892256
18-Oxocortisol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C=O	4047.8	Standard non polar	33892256
18-Oxocortisol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C=O	3981.5	Standard polar	33892256
18-Oxocortisol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	4066.0	Semi standard non polar	33892256
18-Oxocortisol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	3952.6	Standard non polar	33892256
18-Oxocortisol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C=O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	3972.2	Standard polar	33892256
18-Oxocortisol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C=O	3985.2	Semi standard non polar	33892256
18-Oxocortisol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C=O	3979.6	Standard non polar	33892256
18-Oxocortisol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C=O	4067.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052k-5549000000-4d04a823004989839870	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (3 TMS) - 70eV, Positive	splash10-0059-1110090000-57866e56149fadd35c0c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Oxocortisol GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	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 - 18-Oxocortisol 10V, Positive-QTOF	splash10-0a6r-0009000000-e1a4a614ed9829325d06	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Oxocortisol 20V, Positive-QTOF	splash10-0a4m-0129000000-fee3fbdad5136490e69c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Oxocortisol 40V, Positive-QTOF	splash10-006t-1394000000-8453dd7da06c71861f5c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Oxocortisol 10V, Negative-QTOF	splash10-004i-0009000000-73028fb3534e8a4dc2eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Oxocortisol 20V, Negative-QTOF	splash10-0ar1-1019000000-839d20603e601f4f2443	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Oxocortisol 40V, Negative-QTOF	splash10-0ap0-9077000000-af9249b3f96b4312b95a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Oxocortisol 10V, Negative-QTOF	splash10-05r1-1019000000-d18da348cc8d51adc0d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Oxocortisol 20V, Negative-QTOF	splash10-052r-6095000000-a6218a37b4c1d9517b4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Oxocortisol 40V, Negative-QTOF	splash10-000i-2093000000-49baaf3bc6a10f16a6a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Oxocortisol 10V, Positive-QTOF	splash10-004i-0009000000-1e291c1ea8e04688486d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Oxocortisol 20V, Positive-QTOF	splash10-0561-0119000000-272ef15f148d09411141	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Oxocortisol 40V, Positive-QTOF	splash10-0a4l-3290000000-ec503800a4e1f558d4a9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces

Tissue Locations

Adrenal Cortex

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.000827 +/- 0.00004 uM	Adult (>18 years old)	Both	Normal	8038908	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Both	Normal	28701177	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Both	Sepsis	28701177	details

Associated Disorders and Diseases

Disease References

Sepsis
Stewart CJ, Embleton ND, Marrs ECL, Smith DP, Fofanova T, Nelson A, Skeath T, Perry JD, Petrosino JF, Berrington JE, Cummings SP: Longitudinal development of the gut microbiome and metabolome in preterm neonates with late onset sepsis and healthy controls. Microbiome. 2017 Jul 12;5(1):75. doi: 10.1186/s40168-017-0295-1. [PubMed:28701177 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021957

KNApSAcK ID

Not Available

Chemspider ID

24840619

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5321

PubChem Compound

44263344

PDB ID

Not Available

ChEBI ID

89213

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Ulick S; Chu M D; Land M Biosynthesis of 18-oxocortisol by aldosterone-producing adrenal tissue. The Journal of biological chemistry (1983), 258(9), 5498-502.

Material Safety Data Sheet (MSDS)

Not Available

General References

Yamakita N, Mune T, Morita H, Yasuda K, Miura K, Gomez-Sanchez CE: Plasma 18-oxocortisol levels in the patients with adrenocortical disorders. Clin Endocrinol (Oxf). 1994 May;40(5):583-7. [PubMed:8013138 ]
Gomez-Sanchez CE, Gomez-Sanchez EP, Holland OB: Role of 18-hydroxylated cortisols in hypertension. J Steroid Biochem. 1987;27(4-6):971-5. [PubMed:3320570 ]
Gomez-Sanchez CE, Gill JR Jr, Ganguly A, Gordon RD: Glucocorticoid-suppressible aldosteronism: a disorder of the adrenal transitional zone. J Clin Endocrinol Metab. 1988 Sep;67(3):444-8. [PubMed:2842358 ]
Ulick S, Chu MD: Isolation and identification of an endogenous metabolite of 18-oxocortisol from human urine. J Steroid Biochem. 1987 Jul;28(1):89-94. [PubMed:3613577 ]

Showing metabocard for 18-Oxocortisol (HMDB0000332)

MOL for HMDB0000332 (18-Oxocortisol)

3D MOL for HMDB0000332 (18-Oxocortisol)

3D SDF for HMDB0000332 (18-Oxocortisol)

3D-SDF for HMDB0000332 (18-Oxocortisol)

PDB for HMDB0000332 (18-Oxocortisol)

3D PDB for HMDB0000332 (18-Oxocortisol)

SMILES for HMDB0000332 (18-Oxocortisol)

INCHI for HMDB0000332 (18-Oxocortisol)

Structure for HMDB0000332 (18-Oxocortisol)

3D Structure for HMDB0000332 (18-Oxocortisol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra