Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:19:46 UTC

Update Date

2021-09-26 23:12:40 UTC

HMDB ID

HMDB0256752

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Prednisone acetate

Description

Prednisone acetate 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. Based on a literature review a significant number of articles have been published on Prednisone acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Prednisone acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Prednisone acetate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112119202D          

 29 32  0  0  0  0            999 V2000
    8.2875    0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -0.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    0.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    1.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
  8 29  1  0  0  0  0
M  END

HMDB0256752
     RDKit          3D
Prednisone acetate
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.2601   -0.8407   -2.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368   -0.3277   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    0.8961   -1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738   -1.2218   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742   -0.8285    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -0.0949    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    0.0625   -1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    0.4202    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    0.1101    2.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    1.9421    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    2.2188    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    1.0129    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.7553    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    1.9518    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    1.6522    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    0.5101   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343    0.6518   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -0.4042   -2.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732   -0.3071   -3.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -1.6545   -2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -1.8080   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -0.7441   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -1.2585    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -0.3971   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -1.5569    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -2.6073    0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   -1.3547    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -0.1129    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -0.3399    2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518   -1.4861   -3.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -0.0225   -3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1386   -1.4359   -2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.7778    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -0.2433    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    0.8634    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    2.4244    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    2.3200    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    3.1645    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    2.3544    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.0057   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    0.3552    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    2.5431   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    2.6351    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    1.3011    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    2.5290   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461    1.5871   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -2.4825   -3.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -2.7898   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -2.3646    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.8859    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.8436    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -0.1884   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -1.3234   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -2.2465    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -1.1445    2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -0.7337    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.5604    2.9732 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  0
  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  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 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  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END


  Mrv1652309112119202D          

 29 32  0  0  0  0            999 V2000
    8.2875    0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -0.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    0.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    1.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
  8 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256752

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O6/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/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3

> <INCHI_KEY>
MOVRKLZUVNCBIP-UHFFFAOYSA-N

> <FORMULA>
C23H28O6

> <MOLECULAR_WEIGHT>
400.471

> <EXACT_MASS>
400.188588622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.36995051506547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl acetate

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.099629588333332

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.4072499705456

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.601157810466027

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8467965598572187

> <JCHEM_POLAR_SURFACE_AREA>
97.74000000000001

> <JCHEM_REFRACTIVITY>
106.7196

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256752
     RDKit          3D
Prednisone acetate
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.2601   -0.8407   -2.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368   -0.3277   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    0.8961   -1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738   -1.2218   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742   -0.8285    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -0.0949    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    0.0625   -1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    0.4202    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    0.1101    2.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    1.9421    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    2.2188    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    1.0129    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.7553    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    1.9518    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    1.6522    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    0.5101   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343    0.6518   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -0.4042   -2.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732   -0.3071   -3.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -1.6545   -2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -1.8080   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -0.7441   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -1.2585    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -0.3971   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -1.5569    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -2.6073    0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   -1.3547    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -0.1129    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -0.3399    2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518   -1.4861   -3.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -0.0225   -3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1386   -1.4359   -2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.7778    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -0.2433    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    0.8634    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    2.4244    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    2.3200    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    3.1645    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    2.3544    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.0057   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    0.3552    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    2.5431   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    2.6351    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    1.3011    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    2.5290   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461    1.5871   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -2.4825   -3.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -2.7898   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -2.3646    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.8859    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.8436    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -0.1884   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -1.3234   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -2.2465    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -1.1445    2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -0.7337    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.5604    2.9732 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  0
  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  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 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  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      15.470   0.263   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.954  -0.008   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.431  -1.457   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.961   1.169   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.445   0.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.453   2.075   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.976   3.524   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.826   3.340   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   29                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11    8   13   28                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   26                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   16   20   27                                             
CONECT   27   26                                                            
CONECT   28   12                                                            
CONECT   29    8                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0256752
HETATM    1  C1  UNL     1       6.260  -0.841  -2.838  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.537  -0.328  -1.649  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.333   0.896  -1.467  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.074  -1.222  -0.715  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.374  -0.828   0.450  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.115  -0.095   0.102  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.864   0.063  -1.081  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.210   0.420   1.133  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.735   0.110   2.408  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.097   1.942   1.098  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.607   2.219   1.044  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.094   1.013   0.361  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.382   0.755   0.535  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.233   1.952   0.382  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.688   1.652   0.118  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.811   0.510  -0.859  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.534   0.652  -1.937  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.690  -0.404  -2.918  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.373  -0.307  -3.960  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.984  -1.655  -2.632  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.257  -1.808  -1.551  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.105  -0.744  -0.560  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.701  -1.258   0.759  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.666  -0.397  -0.401  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.869  -1.557   0.136  1.00  0.00           C  
HETATM   26  O6  UNL     1      -1.396  -2.607   0.426  1.00  0.00           O  
HETATM   27  C21 UNL     1       0.624  -1.355   0.301  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.823  -0.113   1.093  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.267  -0.340   2.478  1.00  0.00           C  
HETATM   30  H1  UNL     1       5.552  -1.486  -3.415  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.567  -0.022  -3.504  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.139  -1.436  -2.573  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.129  -1.778   0.995  1.00  0.00           H  
HETATM   34  H5  UNL     1       5.023  -0.243   1.129  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.261   0.863   2.776  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.588   2.424   1.945  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.510   2.320   0.122  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.439   3.165   0.490  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.269   2.354   2.078  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.387   1.006  -0.685  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.568   0.355   1.578  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.869   2.543  -0.496  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.165   2.635   1.252  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.147   1.301   1.056  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.243   2.529  -0.238  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.046   1.587  -2.126  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.069  -2.483  -3.346  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.756  -2.790  -1.419  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.687  -2.365   0.804  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.760  -0.886   0.854  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.159  -0.844   1.617  1.00  0.00           H  
HETATM   52  H23 UNL     1      -1.271  -0.188  -1.431  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.019  -1.323  -0.731  1.00  0.00           H  
HETATM   54  H25 UNL     1       1.031  -2.246   0.803  1.00  0.00           H  
HETATM   55  H26 UNL     1      -0.499  -1.145   2.452  1.00  0.00           H  
HETATM   56  H27 UNL     1       1.101  -0.734   3.129  1.00  0.00           H  
HETATM   57  H28 UNL     1      -0.097   0.560   2.973  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   21   47
CONECT   21   22   48
CONECT   22   23   24
CONECT   23   49   50   51
CONECT   24   25   52
CONECT   25   26   26   27
CONECT   27   28   53   54
CONECT   28   29
CONECT   29   55   56   57
END

HMDB0256752
     RDKit          3D
Prednisone acetate
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.2601   -0.8407   -2.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368   -0.3277   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    0.8961   -1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738   -1.2218   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742   -0.8285    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -0.0949    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    0.0625   -1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    0.4202    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    0.1101    2.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    1.9421    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    2.2188    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    1.0129    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.7553    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    1.9518    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    1.6522    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    0.5101   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343    0.6518   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -0.4042   -2.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732   -0.3071   -3.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -1.6545   -2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -1.8080   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -0.7441   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -1.2585    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -0.3971   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -1.5569    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -2.6073    0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   -1.3547    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -0.1129    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -0.3399    2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518   -1.4861   -3.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -0.0225   -3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1386   -1.4359   -2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.7778    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -0.2433    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    0.8634    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    2.4244    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    2.3200    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    3.1645    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    2.3544    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.0057   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    0.3552    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    2.5431   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    2.6351    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    1.3011    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    2.5290   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461    1.5871   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -2.4825   -3.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -2.7898   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -2.3646    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.8859    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.8436    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -0.1884   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -1.3234   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -2.2465    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -1.1445    2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -0.7337    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.5604    2.9732 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  0
  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  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 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  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Prednisone acetic acid	Generator
2-{14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-14-yl}-2-oxoethyl acetic acid	HMDB

Chemical Formula

C₂₃H₂₈O₆

Average Molecular Weight

400.471

Monoisotopic Molecular Weight

400.188588622

IUPAC Name

2-{14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl acetate

Traditional Name

2-{14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC12C

InChI Identifier

InChI=1S/C23H28O6/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/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3

InChI Key

MOVRKLZUVNCBIP-UHFFFAOYSA-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-1,4-steroid
3-oxosteroid
17-hydroxysteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
Delta-1,4-steroid
Alpha-acyloxy ketone
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256752)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.25	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	106.72 m³·mol⁻¹	ChemAxon
Polarizability	42.37 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
DeepCCS	[M-2H]-	224.217	30932474
DeepCCS	[M+Na]+	199.444	30932474
AllCCS	[M+H]+	195.5	32859911
AllCCS	[M+H-H2O]+	193.1	32859911
AllCCS	[M+NH4]+	197.7	32859911
AllCCS	[M+Na]+	198.3	32859911
AllCCS	[M-H]-	198.6	32859911
AllCCS	[M+Na-2H]-	199.3	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prednisone acetate	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC12C	4551.8	Standard polar	33892256
Prednisone acetate	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC12C	2798.2	Standard non polar	33892256
Prednisone acetate	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC12C	3414.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prednisone acetate,2TMS,isomer #1	CC(=O)OCC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C)CC21C	3358.5	Semi standard non polar	33892256
Prednisone acetate,2TMS,isomer #1	CC(=O)OCC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C)CC21C	3220.9	Standard non polar	33892256
Prednisone acetate,2TMS,isomer #1	CC(=O)OCC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C)CC21C	3933.7	Standard polar	33892256
Prednisone acetate,2TMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC21C	3441.9	Semi standard non polar	33892256
Prednisone acetate,2TMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC21C	3166.5	Standard non polar	33892256
Prednisone acetate,2TMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC21C	3921.7	Standard polar	33892256
Prednisone acetate,2TMS,isomer #3	CC(=O)OCC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)=CC21C	3402.3	Semi standard non polar	33892256
Prednisone acetate,2TMS,isomer #3	CC(=O)OCC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)=CC21C	3162.8	Standard non polar	33892256
Prednisone acetate,2TMS,isomer #3	CC(=O)OCC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)=CC21C	3982.2	Standard polar	33892256
Prednisone acetate,2TMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C)CC21C	3319.2	Semi standard non polar	33892256
Prednisone acetate,2TMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C)CC21C	3204.7	Standard non polar	33892256
Prednisone acetate,2TMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C)CC21C	3996.2	Standard polar	33892256
Prednisone acetate,2TMS,isomer #5	CC(=O)OC=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)=CC21C	3327.1	Semi standard non polar	33892256
Prednisone acetate,2TMS,isomer #5	CC(=O)OC=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)=CC21C	3134.0	Standard non polar	33892256
Prednisone acetate,2TMS,isomer #5	CC(=O)OC=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)=CC21C	4050.9	Standard polar	33892256
Prednisone acetate,3TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C)CC21C	3310.7	Semi standard non polar	33892256
Prednisone acetate,3TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C)CC21C	3232.9	Standard non polar	33892256
Prednisone acetate,3TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C)CC21C	3891.4	Standard polar	33892256
Prednisone acetate,3TMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)=CC21C	3286.6	Semi standard non polar	33892256
Prednisone acetate,3TMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)=CC21C	3175.1	Standard non polar	33892256
Prednisone acetate,3TMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)=CC21C	3938.6	Standard polar	33892256
Prednisone acetate,2TBDMS,isomer #1	CC(=O)OCC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3842.5	Semi standard non polar	33892256
Prednisone acetate,2TBDMS,isomer #1	CC(=O)OCC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3665.2	Standard non polar	33892256
Prednisone acetate,2TBDMS,isomer #1	CC(=O)OCC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	4102.3	Standard polar	33892256
Prednisone acetate,2TBDMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC21C	3962.9	Semi standard non polar	33892256
Prednisone acetate,2TBDMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC21C	3616.9	Standard non polar	33892256
Prednisone acetate,2TBDMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC21C	4104.2	Standard polar	33892256
Prednisone acetate,2TBDMS,isomer #3	CC(=O)OCC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3887.4	Semi standard non polar	33892256
Prednisone acetate,2TBDMS,isomer #3	CC(=O)OCC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3579.1	Standard non polar	33892256
Prednisone acetate,2TBDMS,isomer #3	CC(=O)OCC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	4149.0	Standard polar	33892256
Prednisone acetate,2TBDMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3790.6	Semi standard non polar	33892256
Prednisone acetate,2TBDMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3650.5	Standard non polar	33892256
Prednisone acetate,2TBDMS,isomer #4	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	4191.8	Standard polar	33892256
Prednisone acetate,2TBDMS,isomer #5	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3821.6	Semi standard non polar	33892256
Prednisone acetate,2TBDMS,isomer #5	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3561.0	Standard non polar	33892256
Prednisone acetate,2TBDMS,isomer #5	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	4255.4	Standard polar	33892256
Prednisone acetate,3TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3979.1	Semi standard non polar	33892256
Prednisone acetate,3TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3831.3	Standard non polar	33892256
Prednisone acetate,3TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	4094.3	Standard polar	33892256
Prednisone acetate,3TBDMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3992.1	Semi standard non polar	33892256
Prednisone acetate,3TBDMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3744.9	Standard non polar	33892256
Prednisone acetate,3TBDMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	4138.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prednisone acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2494000000-56133e137a20f36b7d76	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prednisone acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prednisone acetate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prednisone acetate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prednisone acetate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prednisone acetate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prednisone acetate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prednisone acetate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prednisone acetate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prednisone acetate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

469572

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

539225

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Prednisone acetate (HMDB0256752)

MOL for HMDB0256752 (Prednisone acetate)

3D MOL for HMDB0256752 (Prednisone acetate)

3D SDF for HMDB0256752 (Prednisone acetate)

3D-SDF for HMDB0256752 (Prednisone acetate)

PDB for HMDB0256752 (Prednisone acetate)

3D PDB for HMDB0256752 (Prednisone acetate)

SMILES for HMDB0256752 (Prednisone acetate)

INCHI for HMDB0256752 (Prednisone acetate)

Structure for HMDB0256752 (Prednisone acetate)

3D Structure for HMDB0256752 (Prednisone acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra