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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:39:20 UTC

Update Date

2021-09-26 23:00:51 UTC

HMDB ID

HMDB0249791

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Celestone

Description

Dexamethasone belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Dexamethasone is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Celestone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Celestone 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


  Mrv1652305221920002D          

 28 31  0  0  0  0            999 V2000
    7.9362   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    0.2883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915    1.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  2  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  1  0  0  0  0
 25 14  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28 22  1  0  0  0  0
M  END

HMDB0249791
     RDKit          3D
Celestone
 57 60  0  0  0  0  0  0  0  0999 V2000
    3.8191   -2.0622    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.9276    1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -1.4070    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -0.3464    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -0.5410    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.8177    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -1.8934    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -0.7031   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -0.9681   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275    0.0675   -1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523   -0.1797   -2.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110    1.4161   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    1.6669   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    0.6370    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    0.9617    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    0.6918    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    1.7497    1.1308 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.0061   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    0.2315   -2.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    1.0660   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -0.1427   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -1.3329   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.0337    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -0.4082   -0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    1.4272    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    2.0016    1.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.1518   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    3.4337    0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933   -1.8213    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470   -2.1439   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -3.0226    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -0.3159    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.3819    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -2.4298    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996    0.5804    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -0.4780    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -1.8713   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -2.6770    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.8363    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -1.7427    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -2.0147   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    2.2379   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    2.7370   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    1.2112    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    1.8846    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    0.1588    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    2.0591   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    0.6386   -2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.9596   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    1.1171   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -1.2260   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -2.2798   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -1.4458   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -0.2676   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    1.6060   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    2.2374   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978    3.7146   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 23  2  1  0
 21  4  1  0
 16  5  1  0
 14  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
M  END


  Mrv1652305221920002D          

 28 31  0  0  0  0            999 V2000
    7.9362   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    0.2883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915    1.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  2  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  1  0  0  0  0
 25 14  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249791

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3

> <INCHI_KEY>
UREBDLICKHMUKA-UHFFFAOYSA-N

> <FORMULA>
C22H29FO5

> <MOLECULAR_WEIGHT>
392.4611

> <EXACT_MASS>
392.199902243

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.0031172384667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6815696796666673

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.479946732889243

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.42373529494919

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330175673865819

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
102.49289999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249791
     RDKit          3D
Celestone
 57 60  0  0  0  0  0  0  0  0999 V2000
    3.8191   -2.0622    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.9276    1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -1.4070    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -0.3464    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -0.5410    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.8177    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -1.8934    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -0.7031   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -0.9681   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275    0.0675   -1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523   -0.1797   -2.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110    1.4161   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    1.6669   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    0.6370    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    0.9617    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    0.6918    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    1.7497    1.1308 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.0061   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    0.2315   -2.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    1.0660   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -0.1427   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -1.3329   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.0337    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -0.4082   -0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    1.4272    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    2.0016    1.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.1518   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    3.4337    0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933   -1.8213    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470   -2.1439   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -3.0226    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -0.3159    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.3819    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -2.4298    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996    0.5804    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -0.4780    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -1.8713   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -2.6770    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.8363    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -1.7427    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -2.0147   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    2.2379   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    2.7370   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    1.2112    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    1.8846    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    0.1588    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    2.0591   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    0.6386   -2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.9596   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    1.1171   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -1.2260   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -2.2798   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -1.4458   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -0.2676   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    1.6060   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    2.2374   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978    3.7146   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 23  2  1  0
 21  4  1  0
 16  5  1  0
 14  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      14.814  -2.508   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.374   0.179   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.070   0.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.320  -3.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.836  -3.624   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.342  -0.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.858  -0.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.091  -2.849   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.811  -2.988   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.406   0.722   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.977   1.214   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.366  -1.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.327  -2.717   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.819  -1.811   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.359  -2.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.875  -1.904   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.890   0.451   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.454  -0.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.851  -1.269   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.399  -0.456   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.367  -0.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.938  -0.506   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0       8.256   0.538   0.000  0.00  0.00           F+0
HETATM   24  O   UNK     0      13.984   2.391   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.303  -2.082   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.897   1.628   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.446  -1.412   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.827   1.030   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4    5   13                                                       
CONECT    5    4   15                                                       
CONECT    6    7   14                                                       
CONECT    7    6   19                                                       
CONECT    8   12   16                                                       
CONECT    9   13   14                                                       
CONECT   10   17   20                                                       
CONECT   11   18   24                                                       
CONECT   12    1    8   22                                                  
CONECT   13    4    9   19                                                  
CONECT   14    6    9   25                                                  
CONECT   15    5   16   21                                                  
CONECT   16    8   15   20                                                  
CONECT   17   10   21   26                                                  
CONECT   18   11   22   27                                                  
CONECT   19    2    7   13   21                                             
CONECT   20    3   10   16   22                                             
CONECT   21   15   17   19   23                                             
CONECT   22   12   18   20   28                                             
CONECT   23   21                                                            
CONECT   24   11                                                            
CONECT   25   14                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   22                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0249791
HETATM    1  C1  UNL     1       3.819  -2.062   1.022  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.888  -0.928   1.299  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.478  -1.407   1.625  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.662  -0.346   1.002  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.814  -0.541   0.949  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.296  -1.818   0.411  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.806  -1.893   0.716  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.394  -0.703  -0.010  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.360  -0.968  -0.845  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.027   0.068  -1.628  1.00  0.00           C  
HETATM   11  O1  UNL     1      -5.952  -0.180  -2.426  1.00  0.00           O  
HETATM   12  C11 UNL     1      -4.511   1.416  -1.389  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.546   1.667  -0.549  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.894   0.637   0.233  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.326   0.962   1.703  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.384   0.692   0.282  1.00  0.00           C  
HETATM   17  F1  UNL     1      -1.012   1.750   1.131  1.00  0.00           F  
HETATM   18  C16 UNL     1      -0.746   1.006  -1.043  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.249   0.231  -2.080  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.738   1.066  -0.963  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.333  -0.143  -0.311  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.278  -1.333  -1.223  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.764   0.034   0.122  1.00  0.00           C  
HETATM   24  O3  UNL     1       3.603  -0.408  -0.928  1.00  0.00           O  
HETATM   25  C21 UNL     1       3.126   1.427   0.484  1.00  0.00           C  
HETATM   26  O4  UNL     1       2.557   2.002   1.380  1.00  0.00           O  
HETATM   27  C22 UNL     1       4.200   2.152  -0.248  1.00  0.00           C  
HETATM   28  O5  UNL     1       4.393   3.434   0.230  1.00  0.00           O  
HETATM   29  H1  UNL     1       4.793  -1.821   1.540  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.047  -2.144  -0.045  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.487  -3.023   1.472  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.212  -0.316   2.172  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.299  -1.382   2.739  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.286  -2.430   1.307  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.800   0.580   1.600  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.145  -0.478   2.028  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.292  -1.871  -0.717  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.782  -2.677   0.833  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.215  -2.836   0.382  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.917  -1.743   1.794  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.717  -2.015  -0.993  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.982   2.238  -1.962  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.267   2.737  -0.486  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.388   1.211   1.725  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.772   1.885   2.023  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.015   0.159   2.384  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.087   2.059  -1.287  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.890   0.639  -2.927  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.017   1.960  -0.372  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.138   1.117  -1.998  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.563  -1.226  -2.061  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.067  -2.280  -0.715  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.266  -1.446  -1.706  1.00  0.00           H  
HETATM   54  H26 UNL     1       4.531  -0.268  -0.683  1.00  0.00           H  
HETATM   55  H27 UNL     1       5.169   1.606  -0.189  1.00  0.00           H  
HETATM   56  H28 UNL     1       3.975   2.237  -1.335  1.00  0.00           H  
HETATM   57  H29 UNL     1       5.298   3.715  -0.005  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   23   32
CONECT    3    4   33   34
CONECT    4    5   21   35
CONECT    5    6   16   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9    9   14
CONECT    9   10   41
CONECT   10   11   11   12
CONECT   12   13   13   42
CONECT   13   14   43
CONECT   14   15   16
CONECT   15   44   45   46
CONECT   16   17   18
CONECT   18   19   20   47
CONECT   19   48
CONECT   20   21   49   50
CONECT   21   22   23
CONECT   22   51   52   53
CONECT   23   24   25
CONECT   24   54
CONECT   25   26   26   27
CONECT   27   28   55   56
CONECT   28   57
END

HMDB0249791
     RDKit          3D
Celestone
 57 60  0  0  0  0  0  0  0  0999 V2000
    3.8191   -2.0622    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.9276    1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -1.4070    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -0.3464    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -0.5410    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.8177    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -1.8934    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -0.7031   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -0.9681   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275    0.0675   -1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523   -0.1797   -2.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110    1.4161   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    1.6669   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    0.6370    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    0.9617    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    0.6918    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    1.7497    1.1308 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.0061   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    0.2315   -2.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    1.0660   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -0.1427   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -1.3329   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.0337    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -0.4082   -0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    1.4272    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    2.0016    1.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.1518   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    3.4337    0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933   -1.8213    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470   -2.1439   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -3.0226    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -0.3159    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.3819    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -2.4298    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996    0.5804    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -0.4780    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -1.8713   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -2.6770    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.8363    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -1.7427    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -2.0147   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    2.2379   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    2.7370   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    1.2112    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    1.8846    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    0.1588    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    2.0591   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    0.6386   -2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.9596   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    1.1171   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -1.2260   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -2.2798   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -1.4458   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -0.2676   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    1.6060   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    2.2374   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978    3.7146   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 23  2  1  0
 21  4  1  0
 16  5  1  0
 14  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₉FO₅

Average Molecular Weight

392.4611

Monoisotopic Molecular Weight

392.199902243

IUPAC Name

1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

Traditional Name

1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

CAS Registry Number

Not Available

SMILES

CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO

InChI Identifier

InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3

InChI Key

UREBDLICKHMUKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
9-halo-steroid
Halo-steroid
Oxosteroid
Delta-1,4-steroid
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Ketone
Fluorohydrin
Halohydrin
Secondary alcohol
Cyclic ketone
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Organohalogen compound
Organofluoride
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a steroid (CPD-10549 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	1.93	ALOGPS
logP	1.68	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	102.49 m³·mol⁻¹	ChemAxon
Polarizability	41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.748	30932474
DeepCCS	[M-H]-	197.39	30932474
DeepCCS	[M-2H]-	231.329	30932474
DeepCCS	[M+Na]+	206.557	30932474
AllCCS	[M+H]+	193.3	32859911
AllCCS	[M+H-H2O]+	190.7	32859911
AllCCS	[M+NH4]+	195.6	32859911
AllCCS	[M+Na]+	196.2	32859911
AllCCS	[M-H]-	196.9	32859911
AllCCS	[M+Na-2H]-	197.5	32859911
AllCCS	[M+HCOO]-	198.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Celestone	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	3987.5	Standard polar	33892256
Celestone	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	2790.0	Standard non polar	33892256
Celestone	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	3009.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Celestone,4TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3199.7	Semi standard non polar	33892256
Celestone,4TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3292.0	Standard non polar	33892256
Celestone,4TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3411.0	Standard polar	33892256
Celestone,4TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4126.6	Semi standard non polar	33892256
Celestone,4TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4112.4	Standard non polar	33892256
Celestone,4TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3685.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ai-3954000000-23089bc94ed617ffe0c0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celestone GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Celestone 35V, Positive-QTOF	splash10-05g0-0985000000-d5d465b5ab57ee590338	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Celestone 20V, Positive-QTOF	splash10-0a4r-0498000000-233b2490f89112ad539e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Celestone 40V, Positive-QTOF	splash10-00dj-0970000000-36eebd63d78f040ae67f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Celestone 30V, Positive-QTOF	splash10-000j-0791000000-c83a21019f43596e6804	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Celestone 10V, Positive-QTOF	splash10-00dl-0009000000-431895662c53cadb563c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Celestone 50V, Positive-QTOF	splash10-00dj-0940000000-730013951a30cf080ad4	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celestone 10V, Positive-QTOF	splash10-0596-0009000000-41b3ee4ad8cb73926aee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celestone 20V, Positive-QTOF	splash10-016r-0139000000-f023386adf0b6870cd28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celestone 40V, Positive-QTOF	splash10-00dr-1950000000-ad56d3956b789869d082	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celestone 10V, Negative-QTOF	splash10-03di-0009000000-f7184f0127b744d5e23f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celestone 20V, Negative-QTOF	splash10-001l-0009000000-a6c2a4b020bb58da6a2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celestone 40V, Negative-QTOF	splash10-0a59-3119000000-cf22b594d4110329ede9	2021-10-12	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

FDB001355

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dexamethasone

METLIN ID

Not Available

PubChem Compound

3003

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 Celestone (HMDB0249791)

MOL for HMDB0249791 (Celestone)

3D MOL for HMDB0249791 (Celestone)

3D SDF for HMDB0249791 (Celestone)

3D-SDF for HMDB0249791 (Celestone)

PDB for HMDB0249791 (Celestone)

3D PDB for HMDB0249791 (Celestone)

SMILES for HMDB0249791 (Celestone)

INCHI for HMDB0249791 (Celestone)

Structure for HMDB0249791 (Celestone)

3D Structure for HMDB0249791 (Celestone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra