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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:59 UTC

HMDB ID

HMDB0015459

Secondary Accession Numbers

HMDB15459

Metabolite Identification

Common Name

Cortisone acetate

Description

Cortisone acetate is a steroid hormone that has both glucocoriticoid and mineral corticoid activities. Corticosteroids are used to provide relief for inflamed areas of the body. They lessen swelling, redness, itching, and allergic reactions. They are often used as part of the treatment for a number of different diseases, such as severe allergies or skin problems, asthma, or arthritis. Endogenous glucocorticoids and some synthetic corticoids have high affinity to the protein transcortin (also called CBG, corticosteroid-binding protein), whereas all of them bind albumin. Glucocorticoids also bind to the cytosolic glucocorticoid receptor.

Structure

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

1380
  Mrv0541 02231215242D          

 32 35  0  0  1  0            999 V2000
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    0.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 17  2  0  0  0  0
  3 22  2  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  6  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  1  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 32  1  6  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0015459
     RDKit          3D
Cortisone acetate
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.8501   -0.9861   -2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187   -1.2138   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156   -1.2265   -2.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482   -1.4081   -0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343   -1.6274    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088   -0.4797    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    0.4579   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -0.4530    1.2679 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2447   -1.6289    2.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.7718    2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.5934    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    0.5459    1.3437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9553    1.0169    0.5942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8375    1.8929    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    2.5115    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    1.3969   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    1.6119   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    0.5356   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158    0.7963   -1.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202   -0.8432   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -1.0513   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    0.0884   -0.4079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9676    0.0638   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568   -0.2241    0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9123   -1.1607   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -1.6465   -1.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -1.5551    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -0.2718    0.4248 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3764    0.4263   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7361   -0.9194   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9851   -1.7497   -3.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    0.0138   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -1.7911    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -2.5810    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -2.3606    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    1.3614    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    0.3993    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    2.1478    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    2.3297    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.0865    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    1.6429   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143    1.1962    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    2.6221    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    3.1988    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    3.0526   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792    2.5808   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016   -1.5410   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1308   -1.0902    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -1.2449    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -2.0186   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714    0.4273   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -0.9265   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029    0.7803   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.7173    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -2.2479   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -2.0086    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    1.4385   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -0.2452   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    0.4038   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  6
 28  8  1  0
 28 12  1  0
 24 13  1  0
 22 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  1
 13 41  1  6
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  1
 27 55  1  0
 27 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END

1380
  Mrv0541 02231215242D          

 32 35  0  0  1  0            999 V2000
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    0.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 17  2  0  0  0  0
  3 22  2  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  6  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  1  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 32  1  6  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015459

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1

> <INCHI_KEY>
ITRJWOMZKQRYTA-RFZYENFJSA-N

> <FORMULA>
C23H30O6

> <MOLECULAR_WEIGHT>
402.4807

> <EXACT_MASS>
402.204238692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.25027406896224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.1018060986666662

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.40739560238396

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.601158843129117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.846796353544568

> <JCHEM_POLAR_SURFACE_AREA>
97.73999999999998

> <JCHEM_REFRACTIVITY>
105.62629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cortisone acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015459
     RDKit          3D
Cortisone acetate
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.8501   -0.9861   -2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187   -1.2138   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156   -1.2265   -2.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482   -1.4081   -0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343   -1.6274    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088   -0.4797    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    0.4579   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -0.4530    1.2679 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2447   -1.6289    2.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.7718    2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.5934    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    0.5459    1.3437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9553    1.0169    0.5942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8375    1.8929    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    2.5115    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    1.3969   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    1.6119   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    0.5356   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158    0.7963   -1.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202   -0.8432   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -1.0513   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    0.0884   -0.4079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9676    0.0638   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568   -0.2241    0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9123   -1.1607   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -1.6465   -1.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -1.5551    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -0.2718    0.4248 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3764    0.4263   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7361   -0.9194   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9851   -1.7497   -3.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    0.0138   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -1.7911    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -2.5810    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -2.3606    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    1.3614    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    0.3993    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    2.1478    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    2.3297    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.0865    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    1.6429   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143    1.1962    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    2.6221    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    3.1988    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    3.0526   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792    2.5808   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016   -1.5410   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1308   -1.0902    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -1.2449    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -2.0186   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714    0.4273   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -0.9265   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029    0.7803   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.7173    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -2.2479   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -2.0086    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    1.4385   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -0.2452   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    0.4038   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  6
 28  8  1  0
 28 12  1  0
 24 13  1  0
 22 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  1
 13 41  1  6
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  1
 27 55  1  0
 27 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1380                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      12.369   2.868   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.384   1.704   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      13.932   3.838   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.743   2.580   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.080  -3.767   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      18.307   0.419   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.385  -0.606   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.385   0.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.052  -1.376   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.718  -0.606   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.842   1.403   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.317  -1.387   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.842  -1.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.052   1.704   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.741   0.164   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.076  -2.980   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.718   0.934   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.385   2.474   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.304  -2.991   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.693  -3.793   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.889  -0.518   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.090   2.306   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.328   0.153   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.429  -1.331   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.864  -3.838   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.417  -3.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.496   1.677   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.149   1.951   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.397   2.854   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      11.516  -1.832   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      11.123  -1.984   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       9.785   0.010   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   17                                                            
CONECT    3   22                                                            
CONECT    4   27   28                                                       
CONECT    5   26                                                            
CONECT    6   28                                                            
CONECT    7    8    9   13   30                                             
CONECT    8    7   11   14   18                                             
CONECT    9    7   10   16   31                                             
CONECT   10    9   12   17   32                                             
CONECT   11    1    8   15   22                                             
CONECT   12   10   19   21   23                                             
CONECT   13    7   15                                                       
CONECT   14    8   17                                                       
CONECT   15   11   13                                                       
CONECT   16    9   20                                                       
CONECT   17    2   10   14                                                  
CONECT   18    8                                                            
CONECT   19   12   20   25                                                  
CONECT   20   16   19                                                       
CONECT   21   12   24                                                       
CONECT   22    3   11   27                                                  
CONECT   23   12                                                            
CONECT   24   21   26                                                       
CONECT   25   19   26                                                       
CONECT   26    5   24   25                                                  
CONECT   27    4   22                                                       
CONECT   28    4    6   29                                                  
CONECT   29   28                                                            
CONECT   30    7                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0015459
HETATM    1  C1  UNL     1       6.850  -0.986  -2.384  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.619  -1.214  -1.585  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.516  -1.226  -2.182  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.648  -1.408  -0.233  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.534  -1.627   0.583  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.609  -0.480   0.498  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.886   0.458  -0.213  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.345  -0.453   1.268  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.245  -1.629   2.007  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.400   0.772   2.175  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.158   1.593   1.835  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.234   0.546   1.344  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.955   1.017   0.594  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.837   1.893   1.495  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.862   2.512   0.570  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.624   1.397  -0.051  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.904   1.612  -0.302  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.668   0.536  -0.908  1.00  0.00           C  
HETATM   19  O5  UNL     1      -6.516   0.796  -1.807  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.420  -0.843  -0.439  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.005  -1.051  -0.050  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.070   0.088  -0.408  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.968   0.064  -1.941  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.757  -0.224   0.231  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.912  -1.161  -0.518  1.00  0.00           C  
HETATM   26  O6  UNL     1      -1.147  -1.646  -1.592  1.00  0.00           O  
HETATM   27  C21 UNL     1       0.391  -1.555   0.131  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.120  -0.272   0.425  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.376   0.426  -0.878  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.736  -0.919  -1.694  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.985  -1.750  -3.158  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.787   0.014  -2.885  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.910  -1.791   1.624  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.010  -2.581   0.311  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.152  -2.361   1.346  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.324   1.361   2.024  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.303   0.399   3.215  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.778   2.148   2.713  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.452   2.330   1.064  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.080  -0.087   2.182  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.720   1.643  -0.281  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.414   1.196   2.165  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.252   2.622   2.056  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.543   3.199   1.095  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.302   3.053  -0.242  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.379   2.581  -0.063  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.702  -1.541  -1.255  1.00  0.00           H  
HETATM   48  H19 UNL     1      -6.131  -1.090   0.397  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.984  -1.245   1.063  1.00  0.00           H  
HETATM   50  H21 UNL     1      -3.635  -2.019  -0.489  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.971   0.427  -2.279  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.236  -0.926  -2.348  1.00  0.00           H  
HETATM   53  H24 UNL     1      -3.703   0.780  -2.372  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.979  -0.717   1.223  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.972  -2.248  -0.484  1.00  0.00           H  
HETATM   56  H27 UNL     1       0.121  -2.009   1.110  1.00  0.00           H  
HETATM   57  H28 UNL     1       1.768   1.438  -0.786  1.00  0.00           H  
HETATM   58  H29 UNL     1       2.049  -0.245  -1.472  1.00  0.00           H  
HETATM   59  H30 UNL     1       0.404   0.404  -1.444  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   33   34
CONECT    6    7    7    8
CONECT    8    9   10   28
CONECT    9   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   28   40
CONECT   13   14   24   41
CONECT   14   15   42   43
CONECT   15   16   44   45
CONECT   16   17   17   22
CONECT   17   18   46
CONECT   18   19   19   20
CONECT   20   21   47   48
CONECT   21   22   49   50
CONECT   22   23   24
CONECT   23   51   52   53
CONECT   24   25   54
CONECT   25   26   26   27
CONECT   27   28   55   56
CONECT   28   29
CONECT   29   57   58   59
END

HMDB0015459
     RDKit          3D
Cortisone acetate
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.8501   -0.9861   -2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187   -1.2138   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156   -1.2265   -2.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482   -1.4081   -0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343   -1.6274    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088   -0.4797    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    0.4579   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -0.4530    1.2679 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2447   -1.6289    2.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.7718    2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.5934    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    0.5459    1.3437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9553    1.0169    0.5942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8375    1.8929    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    2.5115    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    1.3969   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    1.6119   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    0.5356   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158    0.7963   -1.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202   -0.8432   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -1.0513   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    0.0884   -0.4079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9676    0.0638   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568   -0.2241    0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9123   -1.1607   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -1.6465   -1.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -1.5551    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -0.2718    0.4248 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3764    0.4263   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7361   -0.9194   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9851   -1.7497   -3.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    0.0138   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -1.7911    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -2.5810    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -2.3606    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    1.3614    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    0.3993    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    2.1478    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    2.3297    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.0865    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    1.6429   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143    1.1962    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    2.6221    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    3.1988    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    3.0526   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792    2.5808   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016   -1.5410   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1308   -1.0902    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -1.2449    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -2.0186   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714    0.4273   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -0.9265   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029    0.7803   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.7173    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -2.2479   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -2.0086    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    1.4385   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -0.2452   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    0.4038   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  6
 28  8  1  0
 28 12  1  0
 24 13  1  0
 22 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  1
 13 41  1  6
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  1
 27 55  1  0
 27 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cortisyl	Kegg
Cortone acetate	Kegg
Cortone acetic acid	Generator
Cortisone acetic acid	Generator
Adreson	HMDB
Cortisone	HMDB
17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl acetate	HMDB

Chemical Formula

C₂₃H₃₀O₆

Average Molecular Weight

402.4807

Monoisotopic Molecular Weight

402.204238692

IUPAC Name

2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-oxoethyl acetate

Traditional Name

cortisone acetate

CAS Registry Number

50-04-4

SMILES

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

InChI Identifier

InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1

InChI Key

ITRJWOMZKQRYTA-RFZYENFJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
Hydroxysteroid
17-hydroxysteroid
11-oxosteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Alpha-acyloxy ketone
Cyclic alcohol
Alpha-hydroxy ketone
Tertiary alcohol
Carboxylic acid ester
Ketone
Cyclic ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

corticosteroid hormone (CHEBI:3897 )
C21 steroids (gluco/mineralocorticoids, progestogens) and derivatives (C08173 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030120 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	222 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.028 g/L	Not Available
LogP	2.10	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	196.493	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001189

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	2.35	ALOGPS
logP	2.1	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.6	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.74 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.63 m³·mol⁻¹	ChemAxon
Polarizability	43.25 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]+	195.112	31661259
DarkChem	[M-H]-	191.555	31661259
DeepCCS	[M-2H]-	236.434	30932474
DeepCCS	[M+Na]+	211.806	30932474
AllCCS	[M+H]+	196.0	32859911
AllCCS	[M+H-H2O]+	193.7	32859911
AllCCS	[M+NH4]+	198.0	32859911
AllCCS	[M+Na]+	198.6	32859911
AllCCS	[M-H]-	199.0	32859911
AllCCS	[M+Na-2H]-	199.8	32859911
AllCCS	[M+HCOO]-	200.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cortisone acetate	[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	4589.4	Standard polar	33892256
Cortisone acetate	[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	2979.9	Standard non polar	33892256
Cortisone acetate	[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3526.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cortisone acetate,1TMS,isomer #1	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3473.0	Semi standard non polar	33892256
Cortisone acetate,1TMS,isomer #2	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3231.0	Semi standard non polar	33892256
Cortisone acetate,1TMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3485.5	Semi standard non polar	33892256
Cortisone acetate,1TMS,isomer #4	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3296.4	Semi standard non polar	33892256
Cortisone acetate,1TMS,isomer #5	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3347.2	Semi standard non polar	33892256
Cortisone acetate,2TMS,isomer #1	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3273.7	Semi standard non polar	33892256
Cortisone acetate,2TMS,isomer #1	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3212.7	Standard non polar	33892256
Cortisone acetate,2TMS,isomer #1	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3881.3	Standard polar	33892256
Cortisone acetate,2TMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3507.2	Semi standard non polar	33892256
Cortisone acetate,2TMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3162.2	Standard non polar	33892256
Cortisone acetate,2TMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3837.1	Standard polar	33892256
Cortisone acetate,2TMS,isomer #3	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3415.7	Semi standard non polar	33892256
Cortisone acetate,2TMS,isomer #3	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3208.1	Standard non polar	33892256
Cortisone acetate,2TMS,isomer #3	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3855.7	Standard polar	33892256
Cortisone acetate,2TMS,isomer #4	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3336.3	Semi standard non polar	33892256
Cortisone acetate,2TMS,isomer #4	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3149.9	Standard non polar	33892256
Cortisone acetate,2TMS,isomer #4	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3919.7	Standard polar	33892256
Cortisone acetate,2TMS,isomer #5	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3253.3	Semi standard non polar	33892256
Cortisone acetate,2TMS,isomer #5	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3201.5	Standard non polar	33892256
Cortisone acetate,2TMS,isomer #5	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3933.8	Standard polar	33892256
Cortisone acetate,2TMS,isomer #6	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3148.2	Semi standard non polar	33892256
Cortisone acetate,2TMS,isomer #6	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3244.6	Standard non polar	33892256
Cortisone acetate,2TMS,isomer #6	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3950.8	Standard polar	33892256
Cortisone acetate,2TMS,isomer #7	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3364.2	Semi standard non polar	33892256
Cortisone acetate,2TMS,isomer #7	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3188.1	Standard non polar	33892256
Cortisone acetate,2TMS,isomer #7	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3909.3	Standard polar	33892256
Cortisone acetate,2TMS,isomer #8	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3287.5	Semi standard non polar	33892256
Cortisone acetate,2TMS,isomer #8	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3107.6	Standard non polar	33892256
Cortisone acetate,2TMS,isomer #8	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	4011.1	Standard polar	33892256
Cortisone acetate,2TMS,isomer #9	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3162.1	Semi standard non polar	33892256
Cortisone acetate,2TMS,isomer #9	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3152.0	Standard non polar	33892256
Cortisone acetate,2TMS,isomer #9	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	4038.1	Standard polar	33892256
Cortisone acetate,3TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3282.5	Semi standard non polar	33892256
Cortisone acetate,3TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3218.7	Standard non polar	33892256
Cortisone acetate,3TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3821.2	Standard polar	33892256
Cortisone acetate,3TMS,isomer #2	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3188.1	Semi standard non polar	33892256
Cortisone acetate,3TMS,isomer #2	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3260.3	Standard non polar	33892256
Cortisone acetate,3TMS,isomer #2	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3834.9	Standard polar	33892256
Cortisone acetate,3TMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3399.4	Semi standard non polar	33892256
Cortisone acetate,3TMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3216.4	Standard non polar	33892256
Cortisone acetate,3TMS,isomer #3	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3798.7	Standard polar	33892256
Cortisone acetate,3TMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3319.2	Semi standard non polar	33892256
Cortisone acetate,3TMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3155.7	Standard non polar	33892256
Cortisone acetate,3TMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3850.5	Standard polar	33892256
Cortisone acetate,3TMS,isomer #5	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3211.3	Semi standard non polar	33892256
Cortisone acetate,3TMS,isomer #5	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3196.8	Standard non polar	33892256
Cortisone acetate,3TMS,isomer #5	CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3863.5	Standard polar	33892256
Cortisone acetate,3TMS,isomer #6	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3158.8	Semi standard non polar	33892256
Cortisone acetate,3TMS,isomer #6	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3245.5	Standard non polar	33892256
Cortisone acetate,3TMS,isomer #6	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3918.6	Standard polar	33892256
Cortisone acetate,3TMS,isomer #7	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3156.5	Semi standard non polar	33892256
Cortisone acetate,3TMS,isomer #7	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3156.2	Standard non polar	33892256
Cortisone acetate,3TMS,isomer #7	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3985.8	Standard polar	33892256
Cortisone acetate,4TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3197.8	Semi standard non polar	33892256
Cortisone acetate,4TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3273.4	Standard non polar	33892256
Cortisone acetate,4TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C	3770.5	Standard polar	33892256
Cortisone acetate,4TMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3209.4	Semi standard non polar	33892256
Cortisone acetate,4TMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3198.3	Standard non polar	33892256
Cortisone acetate,4TMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C	3806.6	Standard polar	33892256
Cortisone acetate,1TBDMS,isomer #1	CC(=O)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]3C(=O)C[C@@]21C	3717.4	Semi standard non polar	33892256
Cortisone acetate,1TBDMS,isomer #2	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3465.8	Semi standard non polar	33892256
Cortisone acetate,1TBDMS,isomer #3	CC(=O)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]3C(=O)C[C@@]21C	3729.0	Semi standard non polar	33892256
Cortisone acetate,1TBDMS,isomer #4	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3525.4	Semi standard non polar	33892256
Cortisone acetate,1TBDMS,isomer #5	CC(=O)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]3C(=O)C[C@@]21C	3589.3	Semi standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #1	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3737.8	Semi standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #1	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3673.8	Standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #1	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	4049.4	Standard polar	33892256
Cortisone acetate,2TBDMS,isomer #2	CC(=O)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]3C(=O)C[C@@]21C	4009.6	Semi standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #2	CC(=O)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]3C(=O)C[C@@]21C	3615.7	Standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #2	CC(=O)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]3C(=O)C[C@@]21C	4011.4	Standard polar	33892256
Cortisone acetate,2TBDMS,isomer #3	CC(=O)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]3C(=O)C[C@@]21C	3891.9	Semi standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #3	CC(=O)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]3C(=O)C[C@@]21C	3626.8	Standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #3	CC(=O)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]3C(=O)C[C@@]21C	4021.8	Standard polar	33892256
Cortisone acetate,2TBDMS,isomer #4	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3797.9	Semi standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #4	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3533.0	Standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #4	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	4068.0	Standard polar	33892256
Cortisone acetate,2TBDMS,isomer #5	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3708.7	Semi standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #5	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3657.2	Standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #5	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	4117.1	Standard polar	33892256
Cortisone acetate,2TBDMS,isomer #6	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3605.0	Semi standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #6	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3653.5	Standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #6	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	4124.1	Standard polar	33892256
Cortisone acetate,2TBDMS,isomer #7	CC(=O)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]3C(=O)C[C@@]21C	3824.7	Semi standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #7	CC(=O)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]3C(=O)C[C@@]21C	3595.3	Standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #7	CC(=O)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]3C(=O)C[C@@]21C	4095.0	Standard polar	33892256
Cortisone acetate,2TBDMS,isomer #8	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3734.9	Semi standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #8	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3504.9	Standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #8	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	4185.4	Standard polar	33892256
Cortisone acetate,2TBDMS,isomer #9	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3620.7	Semi standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #9	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3501.7	Standard non polar	33892256
Cortisone acetate,2TBDMS,isomer #9	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	4203.0	Standard polar	33892256
Cortisone acetate,3TBDMS,isomer #1	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3928.8	Semi standard non polar	33892256
Cortisone acetate,3TBDMS,isomer #1	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3830.8	Standard non polar	33892256
Cortisone acetate,3TBDMS,isomer #1	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	4023.6	Standard polar	33892256
Cortisone acetate,3TBDMS,isomer #2	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3841.4	Semi standard non polar	33892256
Cortisone acetate,3TBDMS,isomer #2	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3834.5	Standard non polar	33892256
Cortisone acetate,3TBDMS,isomer #2	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	4024.3	Standard polar	33892256
Cortisone acetate,3TBDMS,isomer #3	CC(=O)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]3C(=O)C[C@@]21C	4095.8	Semi standard non polar	33892256
Cortisone acetate,3TBDMS,isomer #3	CC(=O)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]3C(=O)C[C@@]21C	3770.3	Standard non polar	33892256
Cortisone acetate,3TBDMS,isomer #3	CC(=O)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]3C(=O)C[C@@]21C	3992.2	Standard polar	33892256
Cortisone acetate,3TBDMS,isomer #4	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3975.7	Semi standard non polar	33892256
Cortisone acetate,3TBDMS,isomer #4	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3689.3	Standard non polar	33892256
Cortisone acetate,3TBDMS,isomer #4	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	4032.0	Standard polar	33892256
Cortisone acetate,3TBDMS,isomer #5	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3865.5	Semi standard non polar	33892256
Cortisone acetate,3TBDMS,isomer #5	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3687.8	Standard non polar	33892256
Cortisone acetate,3TBDMS,isomer #5	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	4032.2	Standard polar	33892256
Cortisone acetate,3TBDMS,isomer #6	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3798.4	Semi standard non polar	33892256
Cortisone acetate,3TBDMS,isomer #6	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3794.3	Standard non polar	33892256
Cortisone acetate,3TBDMS,isomer #6	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	4139.1	Standard polar	33892256
Cortisone acetate,3TBDMS,isomer #7	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3822.5	Semi standard non polar	33892256
Cortisone acetate,3TBDMS,isomer #7	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3659.3	Standard non polar	33892256
Cortisone acetate,3TBDMS,isomer #7	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	4201.5	Standard polar	33892256
Cortisone acetate,4TBDMS,isomer #1	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3985.1	Semi standard non polar	33892256
Cortisone acetate,4TBDMS,isomer #1	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3945.6	Standard non polar	33892256
Cortisone acetate,4TBDMS,isomer #1	CC(=O)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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3979.1	Standard polar	33892256
Cortisone acetate,4TBDMS,isomer #2	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	4014.0	Semi standard non polar	33892256
Cortisone acetate,4TBDMS,isomer #2	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3812.6	Standard non polar	33892256
Cortisone acetate,4TBDMS,isomer #2	CC(=O)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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3993.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisone acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-5769000000-0de043e0ef22a3c233ec	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisone acetate GC-MS (1 TMS) - 70eV, Positive	splash10-00di-2109200000-e7435daa213281f5f139	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisone acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisone acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cortisone acetate LC-ESI-qTof , Positive-QTOF	splash10-0udi-0643900000-f8c82718aaac7d5f1097	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cortisone acetate LC-ESI-qTof , Positive-QTOF	splash10-0udi-3900000000-f12188734d2d15075e1a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cortisone acetate , positive-QTOF	splash10-0udi-0643900000-f8c82718aaac7d5f1097	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cortisone acetate , positive-QTOF	splash10-03di-2941000000-b0ec70aa310131ced784	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisone acetate 10V, Positive-QTOF	splash10-0udl-1019400000-2093e35fefe1b424dea0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisone acetate 20V, Positive-QTOF	splash10-0f9f-0149000000-e743be379a387ba2e211	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisone acetate 40V, Positive-QTOF	splash10-0apl-5592000000-151b1c3323f1e365e790	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisone acetate 10V, Negative-QTOF	splash10-0pb9-9004500000-3caf4ebd418e8bc43840	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisone acetate 20V, Negative-QTOF	splash10-0a4i-9013000000-d4d3000d6b7e8b3f86e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisone acetate 40V, Negative-QTOF	splash10-0a4i-9021000000-7e44e0bcd2be4be2eaab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisone acetate 10V, Positive-QTOF	splash10-0udi-0009500000-3eec8020032a518d8ff6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisone acetate 20V, Positive-QTOF	splash10-03di-0913100000-a74a6115ca209a478ec5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisone acetate 40V, Positive-QTOF	splash10-0btc-3690000000-edb2095b04182e7039be	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisone acetate 10V, Negative-QTOF	splash10-0kbf-4009500000-59e309df22edaced90cd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisone acetate 20V, Negative-QTOF	splash10-0a4i-9014000000-1ef6c32bae9a95fbd293	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisone acetate 40V, Negative-QTOF	splash10-0zg4-9077000000-4edf0e2e1bc2b5750015	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01380	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01380	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01380

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5543

KEGG Compound ID

C08173

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glucocorticoid

METLIN ID

Not Available

PubChem Compound

5745

PDB ID

Not Available

ChEBI ID

587711

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1636561

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

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

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Ekins S, Bravi G, Wikel JH, Wrighton SA: Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates. J Pharmacol Exp Ther. 1999 Oct;291(1):424-33. [PubMed:10490933 ]

Showing metabocard for Cortisone acetate (HMDB0015459)

MOL for HMDB0015459 (Cortisone acetate)

3D MOL for HMDB0015459 (Cortisone acetate)

3D SDF for HMDB0015459 (Cortisone acetate)

3D-SDF for HMDB0015459 (Cortisone acetate)

PDB for HMDB0015459 (Cortisone acetate)

3D PDB for HMDB0015459 (Cortisone acetate)

SMILES for HMDB0015459 (Cortisone acetate)

INCHI for HMDB0015459 (Cortisone acetate)

Structure for HMDB0015459 (Cortisone acetate)

3D Structure for HMDB0015459 (Cortisone acetate)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References