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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:25:22 UTC

Update Date

2021-09-26 23:11:35 UTC

HMDB ID

HMDB0256122

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Paramethasone acetate

Description

1597-82-6 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 very few articles have been published on 1597-82-6. This compound has been identified in human blood as reported by (PMID: 31557052 ). Paramethasone acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Paramethasone 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


  Mrv1652309112118252D          

 31 34  0  0  0  0            999 V2000
    2.0630   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -3.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -3.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -4.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -5.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -2.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
 18 28  1  0  0  0  0
 16 29  1  0  0  0  0
 14 30  1  0  0  0  0
  7 31  1  0  0  0  0
M  END

HMDB0256122
     RDKit          3D
Paramethasone acetate
 62 65  0  0  0  0  0  0  0  0999 V2000
    3.3580   -2.2420    2.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -0.8146    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -0.1987    3.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.1107    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    1.2420    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    1.8852    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    3.0751   -0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.3658   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    2.2316   -2.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    0.0014   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    0.0631   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -0.5550   -2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -0.1493   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -0.5899   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -1.1529   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -1.4812   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141   -0.5128   -2.0951 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -1.4951   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -2.6176    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -2.6193    2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -3.7012    2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -1.3211    2.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -0.1932    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -0.1822    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.5944    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    0.4761    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    1.0120    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -0.0664    1.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    1.7411    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    1.3293   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    2.1396   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -2.4072    3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -2.6912    3.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -2.7740    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391    1.7629    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    1.2815    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    2.6654   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -0.7010   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -0.8568   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.1420   -3.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822    0.9413   -2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    0.0202   -2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.6355   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.5950    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665   -1.4545    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -2.1560   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -0.5846   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -2.4584   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960   -3.5680    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.3413    3.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    0.7218    2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338   -0.0859   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    1.2264    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887    1.2802   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    1.2441   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    1.7269    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.1922    2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295    2.8425    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    1.4504    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    1.5874   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    2.9347   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    2.7569   -2.4328 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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30  8  1  0
 30 13  1  0
 26 14  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 31 60  1  0
 31 61  1  0
 31 62  1  0
M  END


  Mrv1652309112118252D          

 31 34  0  0  0  0            999 V2000
    2.0630   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -3.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -3.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -4.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -5.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -2.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
 18 28  1  0  0  0  0
 16 29  1  0  0  0  0
 14 30  1  0  0  0  0
  7 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256122

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3

> <INCHI_KEY>
HYRKAAMZBDSJFJ-UHFFFAOYSA-N

> <FORMULA>
C24H31FO6

> <MOLECULAR_WEIGHT>
434.504

> <EXACT_MASS>
434.210466881

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.09657549365179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{8-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl acetate

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.7393688679999983

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.622089770671145

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.466824200036466

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514777022862523

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
111.93979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{8-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256122
     RDKit          3D
Paramethasone acetate
 62 65  0  0  0  0  0  0  0  0999 V2000
    3.3580   -2.2420    2.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -0.8146    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -0.1987    3.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.1107    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    1.2420    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    1.8852    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    3.0751   -0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.3658   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    2.2316   -2.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    0.0014   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    0.0631   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -0.5550   -2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -0.1493   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -0.5899   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -1.1529   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -1.4812   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141   -0.5128   -2.0951 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -1.4951   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -2.6176    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -2.6193    2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -3.7012    2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -1.3211    2.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -0.1932    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -0.1822    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.5944    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    0.4761    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    1.0120    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -0.0664    1.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    1.7411    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    1.3293   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    2.1396   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -2.4072    3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -2.6912    3.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -2.7740    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391    1.7629    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    1.2815    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    2.6654   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -0.7010   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -0.8568   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.1420   -3.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822    0.9413   -2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    0.0202   -2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.6355   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.5950    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665   -1.4545    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -2.1560   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -0.5846   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -2.4584   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960   -3.5680    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.3413    3.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    0.7218    2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338   -0.0859   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    1.2264    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887    1.2802   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    1.2441   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    1.7269    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.1922    2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295    2.8425    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    1.4504    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    1.5874   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    2.9347   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    2.7569   -2.4328 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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30  8  1  0
 30 13  1  0
 26 14  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 31 60  1  0
 31 61  1  0
 31 62  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       3.851  -2.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.501  -6.170   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.707  -7.128   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.068  -6.736   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.842  -8.259   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.409  -8.824   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.183 -10.347   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.203  -7.866   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.307  -5.242   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0      11.868   0.190   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15   30                                             
CONECT   15   14    5   16                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17    4   19   28                                             
CONECT   19   18    2   20   27                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   19                                                            
CONECT   28   18                                                            
CONECT   29   16                                                            
CONECT   30   14                                                            
CONECT   31    7                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0256122
HETATM    1  C1  UNL     1       3.358  -2.242   2.730  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.653  -0.815   2.506  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.335  -0.199   3.358  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.214  -0.111   1.396  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.520   1.242   1.229  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.004   1.885   0.018  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.374   3.075  -0.120  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.144   1.366  -1.040  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.370   2.232  -2.163  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.528   0.001  -1.582  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.393   0.063  -2.799  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.162  -0.555  -2.042  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.382  -0.149  -0.816  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.997  -0.590  -0.701  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.658  -1.153  -1.928  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.108  -1.481  -1.583  1.00  0.00           C  
HETATM   17  F1  UNL     1      -3.914  -0.513  -2.095  1.00  0.00           F  
HETATM   18  C13 UNL     1      -3.185  -1.495  -0.077  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.328  -2.618   0.568  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.399  -2.619   2.015  1.00  0.00           C  
HETATM   21  O5  UNL     1      -3.538  -3.701   2.646  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.302  -1.321   2.689  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.158  -0.193   2.029  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.087  -0.182   0.578  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.337   0.594   0.108  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.833   0.476   0.005  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.996   1.012   1.133  1.00  0.00           C  
HETATM   28  O6  UNL     1      -0.670  -0.066   1.956  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.264   1.741   0.643  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.665   1.329  -0.742  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.039   2.140  -1.794  1.00  0.00           C  
HETATM   32  H1  UNL     1       2.475  -2.407   3.369  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.231  -2.691   3.275  1.00  0.00           H  
HETATM   34  H3  UNL     1       3.307  -2.774   1.758  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.239   1.763   2.179  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.661   1.282   1.266  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.235   2.665  -2.101  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.883  -0.701  -0.828  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.005  -0.857  -2.895  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.816   0.142  -3.750  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.082   0.941  -2.787  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.829   0.020  -2.906  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.202  -1.635  -2.183  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.978  -0.595   0.034  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.066  -1.455   0.039  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.178  -2.156  -2.139  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.550  -0.585  -2.844  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.389  -2.458  -1.982  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.396  -3.568   0.019  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.357  -1.341   3.774  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.100   0.722   2.585  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.134  -0.086  -0.212  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.743   1.226   0.926  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.989   1.280  -0.688  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.196   1.244  -0.680  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.580   1.727   1.779  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.583   0.192   2.911  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.130   2.843   0.738  1.00  0.00           H  
HETATM   59  H28 UNL     1       1.040   1.450   1.367  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.669   1.587  -2.487  1.00  0.00           H  
HETATM   61  H30 UNL     1      -0.622   2.935  -1.231  1.00  0.00           H  
HETATM   62  H31 UNL     1       0.625   2.757  -2.433  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   35   36
CONECT    6    7    7    8
CONECT    8    9   10   30
CONECT    9   37
CONECT   10   11   12   38
CONECT   11   39   40   41
CONECT   12   13   42   43
CONECT   13   14   30   44
CONECT   14   15   26   45
CONECT   15   16   46   47
CONECT   16   17   18   48
CONECT   18   19   19   24
CONECT   19   20   49
CONECT   20   21   21   22
CONECT   22   23   23   50
CONECT   23   24   51
CONECT   24   25   26
CONECT   25   52   53   54
CONECT   26   27   55
CONECT   27   28   29   56
CONECT   28   57
CONECT   29   30   58   59
CONECT   30   31
CONECT   31   60   61   62
END

HMDB0256122
     RDKit          3D
Paramethasone acetate
 62 65  0  0  0  0  0  0  0  0999 V2000
    3.3580   -2.2420    2.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -0.8146    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -0.1987    3.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.1107    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    1.2420    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    1.8852    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    3.0751   -0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.3658   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    2.2316   -2.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    0.0014   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    0.0631   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -0.5550   -2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -0.1493   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -0.5899   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -1.1529   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -1.4812   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141   -0.5128   -2.0951 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -1.4951   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -2.6176    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -2.6193    2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -3.7012    2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -1.3211    2.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -0.1932    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -0.1822    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.5944    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    0.4761    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    1.0120    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -0.0664    1.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    1.7411    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    1.3293   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    2.1396   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -2.4072    3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -2.6912    3.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -2.7740    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391    1.7629    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    1.2815    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    2.6654   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -0.7010   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -0.8568   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.1420   -3.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822    0.9413   -2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    0.0202   -2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.6355   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.5950    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665   -1.4545    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -2.1560   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -0.5846   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -2.4584   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960   -3.5680    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.3413    3.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    0.7218    2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338   -0.0859   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    1.2264    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887    1.2802   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    1.2441   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    1.7269    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.1922    2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295    2.8425    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    1.4504    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    1.5874   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    2.9347   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    2.7569   -2.4328 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
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  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  9 37  1  0
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 31 60  1  0
 31 61  1  0
 31 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Paramethasone acetic acid	Generator

Chemical Formula

C₂₄H₃₁FO₆

Average Molecular Weight

434.504

Monoisotopic Molecular Weight

434.210466881

IUPAC Name

2-{8-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl acetate

Traditional Name

2-{8-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl acetate

CAS Registry Number

Not Available

SMILES

CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)COC(C)=O

InChI Identifier

InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3

InChI Key

HYRKAAMZBDSJFJ-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
11-hydroxysteroid
Oxosteroid
6-halo-steroid
Halo-steroid
Hydroxysteroid
Delta-1,4-steroid
Alpha-acyloxy ketone
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alkyl halide
Alkyl fluoride
Organofluoride
Organohalogen compound
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)

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	1.98	ALOGPS
logP	1.74	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.94 m³·mol⁻¹	ChemAxon
Polarizability	45.1 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+H]+	201.848	30932474
DeepCCS	[M-H]-	199.49	30932474
DeepCCS	[M-2H]-	233.15	30932474
DeepCCS	[M+Na]+	208.378	30932474
AllCCS	[M+H]+	202.6	32859911
AllCCS	[M+H-H2O]+	200.4	32859911
AllCCS	[M+NH4]+	204.5	32859911
AllCCS	[M+Na]+	205.1	32859911
AllCCS	[M-H]-	203.9	32859911
AllCCS	[M+Na-2H]-	205.0	32859911
AllCCS	[M+HCOO]-	206.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Paramethasone acetate	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)COC(C)=O	4373.4	Standard polar	33892256
Paramethasone acetate	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)COC(C)=O	2725.9	Standard non polar	33892256
Paramethasone acetate	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)COC(C)=O	3238.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Paramethasone acetate,3TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC21C	3268.4	Semi standard non polar	33892256
Paramethasone acetate,3TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC21C	3336.9	Standard non polar	33892256
Paramethasone acetate,3TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC21C	3718.2	Standard polar	33892256
Paramethasone 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)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	3972.7	Semi standard non polar	33892256
Paramethasone 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)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	3991.3	Standard non polar	33892256
Paramethasone 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)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	3912.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ml-7896300000-2624b672c12cc8a9a471	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone acetate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone acetate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone acetate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone acetate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone acetate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone acetate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone acetate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone acetate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone acetate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone acetate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone acetate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone acetate GC-MS (TBDMS_2_3) - 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

4524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4686

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 Paramethasone acetate (HMDB0256122)

MOL for HMDB0256122 (Paramethasone acetate)

3D MOL for HMDB0256122 (Paramethasone acetate)

3D SDF for HMDB0256122 (Paramethasone acetate)

3D-SDF for HMDB0256122 (Paramethasone acetate)

PDB for HMDB0256122 (Paramethasone acetate)

3D PDB for HMDB0256122 (Paramethasone acetate)

SMILES for HMDB0256122 (Paramethasone acetate)

INCHI for HMDB0256122 (Paramethasone acetate)

Structure for HMDB0256122 (Paramethasone acetate)

3D Structure for HMDB0256122 (Paramethasone acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra