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Showing metabocard for Cortisone acetate (HMDB0015459)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:51:59 UTC
HMDB IDHMDB0015459
Secondary Accession Numbers
  • HMDB15459
Metabolite Identification
Common NameCortisone acetate
DescriptionCortisone 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
Data?1582753299
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015459 (Cortisone acetate)

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
Download

3D MOL for HMDB0015459 (Cortisone acetate)

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
Download

3D SDF for HMDB0015459 (Cortisone acetate)

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

$$$$
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3D-SDF for HMDB0015459 (Cortisone acetate)

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
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PDB for HMDB0015459 (Cortisone acetate)

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
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3D PDB for HMDB0015459 (Cortisone acetate)

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
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SMILES for HMDB0015459 (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
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INCHI for HMDB0015459 (Cortisone acetate)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CortisylKegg
Cortone acetateKegg
Cortone acetic acidGenerator
Cortisone acetic acidGenerator
AdresonHMDB
CortisoneHMDB
17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl acetateHMDB
Chemical FormulaC23H30O6
Average Molecular Weight402.4807
Monoisotopic Molecular Weight402.204238692
IUPAC Name2-[(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 Namecortisone acetate
CAS Registry Number50-04-4
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 KeyITRJWOMZKQRYTA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassPregnane steroids
Direct ParentGluco/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 FrameworkAliphatic 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
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point222 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.028 g/LNot Available
LogP2.10HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available196.493http://allccs.zhulab.cn/database/detail?ID=AllCCS00001189
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.028 g/LALOGPS
logP2.35ALOGPS
logP2.1ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)12.6ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area97.74 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity105.63 m³·mol⁻¹ChemAxon
Polarizability43.25 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+195.11231661259
DarkChem[M-H]-191.55531661259
DeepCCS[M-2H]-236.43430932474
DeepCCS[M+Na]+211.80630932474
AllCCS[M+H]+196.032859911
AllCCS[M+H-H2O]+193.732859911
AllCCS[M+NH4]+198.032859911
AllCCS[M+Na]+198.632859911
AllCCS[M-H]-199.032859911
AllCCS[M+Na-2H]-199.832859911
AllCCS[M+HCOO]-200.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
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@]12C4589.4Standard polar33892256
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@]12C2979.9Standard non polar33892256
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@]12C3526.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cortisone acetate,1TMS,isomer #1CC(=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@@]21C3473.0Semi standard non polar33892256
Cortisone acetate,1TMS,isomer #2CC(=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@@]21C3231.0Semi standard non polar33892256
Cortisone acetate,1TMS,isomer #3CC(=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@@]21C3485.5Semi standard non polar33892256
Cortisone acetate,1TMS,isomer #4CC(=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@@]21C3296.4Semi standard non polar33892256
Cortisone acetate,1TMS,isomer #5CC(=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@@]21C3347.2Semi standard non polar33892256
Cortisone acetate,2TMS,isomer #1CC(=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@@]21C3273.7Semi standard non polar33892256
Cortisone acetate,2TMS,isomer #1CC(=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@@]21C3212.7Standard non polar33892256
Cortisone acetate,2TMS,isomer #1CC(=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@@]21C3881.3Standard polar33892256
Cortisone acetate,2TMS,isomer #2CC(=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@@]21C3507.2Semi standard non polar33892256
Cortisone acetate,2TMS,isomer #2CC(=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@@]21C3162.2Standard non polar33892256
Cortisone acetate,2TMS,isomer #2CC(=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@@]21C3837.1Standard polar33892256
Cortisone acetate,2TMS,isomer #3CC(=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@@]21C3415.7Semi standard non polar33892256
Cortisone acetate,2TMS,isomer #3CC(=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@@]21C3208.1Standard non polar33892256
Cortisone acetate,2TMS,isomer #3CC(=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@@]21C3855.7Standard polar33892256
Cortisone acetate,2TMS,isomer #4CC(=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@@]21C3336.3Semi standard non polar33892256
Cortisone acetate,2TMS,isomer #4CC(=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@@]21C3149.9Standard non polar33892256
Cortisone acetate,2TMS,isomer #4CC(=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@@]21C3919.7Standard polar33892256
Cortisone acetate,2TMS,isomer #5CC(=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@@]21C3253.3Semi standard non polar33892256
Cortisone acetate,2TMS,isomer #5CC(=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@@]21C3201.5Standard non polar33892256
Cortisone acetate,2TMS,isomer #5CC(=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@@]21C3933.8Standard polar33892256
Cortisone acetate,2TMS,isomer #6CC(=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@@]21C3148.2Semi standard non polar33892256
Cortisone acetate,2TMS,isomer #6CC(=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@@]21C3244.6Standard non polar33892256
Cortisone acetate,2TMS,isomer #6CC(=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@@]21C3950.8Standard polar33892256
Cortisone acetate,2TMS,isomer #7CC(=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@@]21C3364.2Semi standard non polar33892256
Cortisone acetate,2TMS,isomer #7CC(=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@@]21C3188.1Standard non polar33892256
Cortisone acetate,2TMS,isomer #7CC(=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@@]21C3909.3Standard polar33892256
Cortisone acetate,2TMS,isomer #8CC(=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@@]21C3287.5Semi standard non polar33892256
Cortisone acetate,2TMS,isomer #8CC(=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@@]21C3107.6Standard non polar33892256
Cortisone acetate,2TMS,isomer #8CC(=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@@]21C4011.1Standard polar33892256
Cortisone acetate,2TMS,isomer #9CC(=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@@]21C3162.1Semi standard non polar33892256
Cortisone acetate,2TMS,isomer #9CC(=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@@]21C3152.0Standard non polar33892256
Cortisone acetate,2TMS,isomer #9CC(=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@@]21C4038.1Standard polar33892256
Cortisone acetate,3TMS,isomer #1CC(=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@@]21C3282.5Semi standard non polar33892256
Cortisone acetate,3TMS,isomer #1CC(=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@@]21C3218.7Standard non polar33892256
Cortisone acetate,3TMS,isomer #1CC(=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@@]21C3821.2Standard polar33892256
Cortisone acetate,3TMS,isomer #2CC(=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@@]21C3188.1Semi standard non polar33892256
Cortisone acetate,3TMS,isomer #2CC(=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@@]21C3260.3Standard non polar33892256
Cortisone acetate,3TMS,isomer #2CC(=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@@]21C3834.9Standard polar33892256
Cortisone acetate,3TMS,isomer #3CC(=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@@]21C3399.4Semi standard non polar33892256
Cortisone acetate,3TMS,isomer #3CC(=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@@]21C3216.4Standard non polar33892256
Cortisone acetate,3TMS,isomer #3CC(=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@@]21C3798.7Standard polar33892256
Cortisone acetate,3TMS,isomer #4CC(=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@@]21C3319.2Semi standard non polar33892256
Cortisone acetate,3TMS,isomer #4CC(=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@@]21C3155.7Standard non polar33892256
Cortisone acetate,3TMS,isomer #4CC(=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@@]21C3850.5Standard polar33892256
Cortisone acetate,3TMS,isomer #5CC(=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@@]21C3211.3Semi standard non polar33892256
Cortisone acetate,3TMS,isomer #5CC(=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@@]21C3196.8Standard non polar33892256
Cortisone acetate,3TMS,isomer #5CC(=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@@]21C3863.5Standard polar33892256
Cortisone acetate,3TMS,isomer #6CC(=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@@]21C3158.8Semi standard non polar33892256
Cortisone acetate,3TMS,isomer #6CC(=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@@]21C3245.5Standard non polar33892256
Cortisone acetate,3TMS,isomer #6CC(=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@@]21C3918.6Standard polar33892256
Cortisone acetate,3TMS,isomer #7CC(=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@@]21C3156.5Semi standard non polar33892256
Cortisone acetate,3TMS,isomer #7CC(=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@@]21C3156.2Standard non polar33892256
Cortisone acetate,3TMS,isomer #7CC(=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@@]21C3985.8Standard polar33892256
Cortisone acetate,4TMS,isomer #1CC(=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@@]21C3197.8Semi standard non polar33892256
Cortisone acetate,4TMS,isomer #1CC(=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@@]21C3273.4Standard non polar33892256
Cortisone acetate,4TMS,isomer #1CC(=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@@]21C3770.5Standard polar33892256
Cortisone acetate,4TMS,isomer #2CC(=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@@]21C3209.4Semi standard non polar33892256
Cortisone acetate,4TMS,isomer #2CC(=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@@]21C3198.3Standard non polar33892256
Cortisone acetate,4TMS,isomer #2CC(=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@@]21C3806.6Standard polar33892256
Cortisone acetate,1TBDMS,isomer #1CC(=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@@]21C3717.4Semi standard non polar33892256
Cortisone acetate,1TBDMS,isomer #2CC(=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@@]21C3465.8Semi standard non polar33892256
Cortisone acetate,1TBDMS,isomer #3CC(=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@@]21C3729.0Semi standard non polar33892256
Cortisone acetate,1TBDMS,isomer #4CC(=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@@]21C3525.4Semi standard non polar33892256
Cortisone acetate,1TBDMS,isomer #5CC(=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@@]21C3589.3Semi standard non polar33892256
Cortisone acetate,2TBDMS,isomer #1CC(=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@@]21C3737.8Semi standard non polar33892256
Cortisone acetate,2TBDMS,isomer #1CC(=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@@]21C3673.8Standard non polar33892256
Cortisone acetate,2TBDMS,isomer #1CC(=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@@]21C4049.4Standard polar33892256
Cortisone acetate,2TBDMS,isomer #2CC(=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@@]21C4009.6Semi standard non polar33892256
Cortisone acetate,2TBDMS,isomer #2CC(=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@@]21C3615.7Standard non polar33892256
Cortisone acetate,2TBDMS,isomer #2CC(=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@@]21C4011.4Standard polar33892256
Cortisone acetate,2TBDMS,isomer #3CC(=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@@]21C3891.9Semi standard non polar33892256
Cortisone acetate,2TBDMS,isomer #3CC(=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@@]21C3626.8Standard non polar33892256
Cortisone acetate,2TBDMS,isomer #3CC(=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@@]21C4021.8Standard polar33892256
Cortisone acetate,2TBDMS,isomer #4CC(=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@@]21C3797.9Semi standard non polar33892256
Cortisone acetate,2TBDMS,isomer #4CC(=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@@]21C3533.0Standard non polar33892256
Cortisone acetate,2TBDMS,isomer #4CC(=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@@]21C4068.0Standard polar33892256
Cortisone acetate,2TBDMS,isomer #5CC(=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@@]21C3708.7Semi standard non polar33892256
Cortisone acetate,2TBDMS,isomer #5CC(=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@@]21C3657.2Standard non polar33892256
Cortisone acetate,2TBDMS,isomer #5CC(=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@@]21C4117.1Standard polar33892256
Cortisone acetate,2TBDMS,isomer #6CC(=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@@]21C3605.0Semi standard non polar33892256
Cortisone acetate,2TBDMS,isomer #6CC(=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@@]21C3653.5Standard non polar33892256
Cortisone acetate,2TBDMS,isomer #6CC(=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@@]21C4124.1Standard polar33892256
Cortisone acetate,2TBDMS,isomer #7CC(=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@@]21C3824.7Semi standard non polar33892256
Cortisone acetate,2TBDMS,isomer #7CC(=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@@]21C3595.3Standard non polar33892256
Cortisone acetate,2TBDMS,isomer #7CC(=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@@]21C4095.0Standard polar33892256
Cortisone acetate,2TBDMS,isomer #8CC(=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@@]21C3734.9Semi standard non polar33892256
Cortisone acetate,2TBDMS,isomer #8CC(=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@@]21C3504.9Standard non polar33892256
Cortisone acetate,2TBDMS,isomer #8CC(=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@@]21C4185.4Standard polar33892256
Cortisone acetate,2TBDMS,isomer #9CC(=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@@]21C3620.7Semi standard non polar33892256
Cortisone acetate,2TBDMS,isomer #9CC(=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@@]21C3501.7Standard non polar33892256
Cortisone acetate,2TBDMS,isomer #9CC(=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@@]21C4203.0Standard polar33892256
Cortisone acetate,3TBDMS,isomer #1CC(=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@@]21C3928.8Semi standard non polar33892256
Cortisone acetate,3TBDMS,isomer #1CC(=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@@]21C3830.8Standard non polar33892256
Cortisone acetate,3TBDMS,isomer #1CC(=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@@]21C4023.6Standard polar33892256
Cortisone acetate,3TBDMS,isomer #2CC(=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@@]21C3841.4Semi standard non polar33892256
Cortisone acetate,3TBDMS,isomer #2CC(=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@@]21C3834.5Standard non polar33892256
Cortisone acetate,3TBDMS,isomer #2CC(=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@@]21C4024.3Standard polar33892256
Cortisone acetate,3TBDMS,isomer #3CC(=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@@]21C4095.8Semi standard non polar33892256
Cortisone acetate,3TBDMS,isomer #3CC(=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@@]21C3770.3Standard non polar33892256
Cortisone acetate,3TBDMS,isomer #3CC(=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@@]21C3992.2Standard polar33892256
Cortisone acetate,3TBDMS,isomer #4CC(=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@@]21C3975.7Semi standard non polar33892256
Cortisone acetate,3TBDMS,isomer #4CC(=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@@]21C3689.3Standard non polar33892256
Cortisone acetate,3TBDMS,isomer #4CC(=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@@]21C4032.0Standard polar33892256
Cortisone acetate,3TBDMS,isomer #5CC(=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@@]21C3865.5Semi standard non polar33892256
Cortisone acetate,3TBDMS,isomer #5CC(=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@@]21C3687.8Standard non polar33892256
Cortisone acetate,3TBDMS,isomer #5CC(=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@@]21C4032.2Standard polar33892256
Cortisone acetate,3TBDMS,isomer #6CC(=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@@]21C3798.4Semi standard non polar33892256
Cortisone acetate,3TBDMS,isomer #6CC(=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@@]21C3794.3Standard non polar33892256
Cortisone acetate,3TBDMS,isomer #6CC(=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@@]21C4139.1Standard polar33892256
Cortisone acetate,3TBDMS,isomer #7CC(=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@@]21C3822.5Semi standard non polar33892256
Cortisone acetate,3TBDMS,isomer #7CC(=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@@]21C3659.3Standard non polar33892256
Cortisone acetate,3TBDMS,isomer #7CC(=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@@]21C4201.5Standard polar33892256
Cortisone acetate,4TBDMS,isomer #1CC(=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@@]21C3985.1Semi standard non polar33892256
Cortisone acetate,4TBDMS,isomer #1CC(=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@@]21C3945.6Standard non polar33892256
Cortisone acetate,4TBDMS,isomer #1CC(=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@@]21C3979.1Standard polar33892256
Cortisone acetate,4TBDMS,isomer #2CC(=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@@]21C4014.0Semi standard non polar33892256
Cortisone acetate,4TBDMS,isomer #2CC(=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@@]21C3812.6Standard non polar33892256
Cortisone acetate,4TBDMS,isomer #2CC(=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@@]21C3993.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cortisone acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-5769000000-0de043e0ef22a3c233ec2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cortisone acetate GC-MS (1 TMS) - 70eV, Positivesplash10-00di-2109200000-e7435daa213281f5f1392017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cortisone acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cortisone acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Cortisone acetate LC-ESI-qTof , Positive-QTOFsplash10-0udi-0643900000-f8c82718aaac7d5f10972017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cortisone acetate LC-ESI-qTof , Positive-QTOFsplash10-0udi-3900000000-f12188734d2d15075e1a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cortisone acetate , positive-QTOFsplash10-0udi-0643900000-f8c82718aaac7d5f10972017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cortisone acetate , positive-QTOFsplash10-03di-2941000000-b0ec70aa310131ced7842017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisone acetate 10V, Positive-QTOFsplash10-0udl-1019400000-2093e35fefe1b424dea02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisone acetate 20V, Positive-QTOFsplash10-0f9f-0149000000-e743be379a387ba2e2112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisone acetate 40V, Positive-QTOFsplash10-0apl-5592000000-151b1c3323f1e365e7902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisone acetate 10V, Negative-QTOFsplash10-0pb9-9004500000-3caf4ebd418e8bc438402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisone acetate 20V, Negative-QTOFsplash10-0a4i-9013000000-d4d3000d6b7e8b3f86e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisone acetate 40V, Negative-QTOFsplash10-0a4i-9021000000-7e44e0bcd2be4be2eaab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisone acetate 10V, Positive-QTOFsplash10-0udi-0009500000-3eec8020032a518d8ff62021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisone acetate 20V, Positive-QTOFsplash10-03di-0913100000-a74a6115ca209a478ec52021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisone acetate 40V, Positive-QTOFsplash10-0btc-3690000000-edb2095b04182e7039be2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisone acetate 10V, Negative-QTOFsplash10-0kbf-4009500000-59e309df22edaced90cd2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisone acetate 20V, Negative-QTOFsplash10-0a4i-9014000000-1ef6c32bae9a95fbd2932021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cortisone acetate 40V, Negative-QTOFsplash10-0zg4-9077000000-4edf0e2e1bc2b57500152021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01380 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01380 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01380
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5543
KEGG Compound IDC08173
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGlucocorticoid
METLIN IDNot Available
PubChem Compound5745
PDB IDNot Available
ChEBI ID587711
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1636561
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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
  1. 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 ]
  2. 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 ]