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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:13:50 UTC

Update Date

2021-09-26 23:04:51 UTC

HMDB ID

HMDB0252347

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fluocinolone

Description

Fluocinolone 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. Based on a literature review a significant number of articles have been published on Fluocinolone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluocinolone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluocinolone 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


  Mrv1652309112112142D          

 29 32  0  0  0  0            999 V2000
    4.3228    1.7357    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
    2.3387    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
    3.6826    0.2174    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
    5.0168    0.1741    0.0000 C   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
    5.5484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -0.1062    0.0000 O   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
    1.4978   -1.6248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    1.5258    0.0000 F   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
  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  1  0  0  0  0
  5 28  1  0  0  0  0
  4 29  1  0  0  0  0
M  END

HMDB0252347
     RDKit          3D
Fluocinolone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.8755    1.3811    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    0.5920    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744    1.5953   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    1.6564   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3093    0.7181   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233    0.8114   -0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559   -0.2977    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670   -0.3397    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -1.4188    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -0.9426    2.8058 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -1.7068    1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -1.2322    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -0.6888    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -1.4762    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -0.7014    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -1.5267    1.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    0.1300    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.3858    0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    0.2854   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -0.6244   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    1.6741   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    1.6579   -1.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.6140   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -1.9853   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    0.1463   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    0.7752   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    1.1793   -2.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.1758   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -0.7886   -1.7530 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    2.1273    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    0.7513    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    2.0119    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    2.3785   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878    2.4608   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549   -1.0262    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -2.3218    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -2.8529    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -1.4922    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -2.0904   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    0.3513    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -2.5269    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -1.5300    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.0090    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -0.9833    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    1.7325    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.2049   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    2.2714   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    2.1506   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -2.2866   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -1.9436   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -2.7980   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.9605   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -0.5563   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.7075   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    1.8212   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 17 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8  2  1  0
 28 12  1  0
 28  2  1  0
 23 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
M  END


  Mrv1652309112112142D          

 29 32  0  0  0  0            999 V2000
    4.3228    1.7357    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
    2.3387    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
    3.6826    0.2174    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
    5.0168    0.1741    0.0000 C   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
    5.5484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -0.1062    0.0000 O   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
    1.4978   -1.6248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    1.5258    0.0000 F   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
  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  1  0  0  0  0
  5 28  1  0  0  0  0
  4 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252347

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(O)C3(F)C(CC(F)C4=CC(=O)C=CC34C)C1CC(O)C2(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3

> <INCHI_KEY>
UUOUOERPONYGOS-UHFFFAOYSA-N

> <FORMULA>
C21H26F2O6

> <MOLECULAR_WEIGHT>
412.43

> <EXACT_MASS>
412.169744883

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.942949051322906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-difluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.09802604666666628

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.353309450845234

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750153880694397

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3242123830072936

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
99.2062

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8-difluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252347
     RDKit          3D
Fluocinolone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.8755    1.3811    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    0.5920    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744    1.5953   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    1.6564   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3093    0.7181   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233    0.8114   -0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559   -0.2977    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670   -0.3397    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -1.4188    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -0.9426    2.8058 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -1.7068    1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -1.2322    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -0.6888    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -1.4762    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -0.7014    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -1.5267    1.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    0.1300    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.3858    0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    0.2854   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -0.6244   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    1.6741   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    1.6579   -1.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.6140   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -1.9853   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    0.1463   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    0.7752   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    1.1793   -2.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.1758   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -0.7886   -1.7530 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    2.1273    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    0.7513    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    2.0119    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    2.3785   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878    2.4608   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549   -1.0262    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -2.3218    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -2.8529    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -1.4922    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -2.0904   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    0.3513    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -2.5269    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -1.5300    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.0090    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -0.9833    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    1.7325    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.2049   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    2.2714   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    2.1506   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -2.2866   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -1.9436   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -2.7980   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.9605   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -0.5563   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.7075   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    1.8212   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 17 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8  2  1  0
 28 12  1  0
 28  2  1  0
 23 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  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       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090  -0.539   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       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.357   2.399   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.552   3.927   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.583   1.467   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.003   2.062   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.163   3.327   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.813  -0.198   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0       2.796  -3.033   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0       4.254   2.848   0.000  0.00  0.00           F+0
HETATM   29  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6   25   28                                             
CONECT    6    5    7   17                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9    2   11   15                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10                                                            
CONECT   16    9                                                            
CONECT   17    6   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19    5   26                                             
CONECT   26   25                                                            
CONECT   27   18                                                            
CONECT   28    5                                                            
CONECT   29    4                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0252347
HETATM    1  C1  UNL     1      -1.876   1.381   1.236  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.488   0.592   0.058  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.074   1.595  -0.818  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.360   1.656  -1.082  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.309   0.718  -0.515  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.523   0.811  -0.791  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.756  -0.298   0.365  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.467  -0.340   0.613  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.943  -1.419   1.502  1.00  0.00           C  
HETATM   10  F1  UNL     1      -3.154  -0.943   2.806  1.00  0.00           F  
HETATM   11  C9  UNL     1      -1.513  -1.707   1.331  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.779  -1.232   0.150  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.546  -0.689   0.551  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.385  -1.476   1.485  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.714  -0.701   1.364  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.801  -1.527   1.446  1.00  0.00           O  
HETATM   17  C14 UNL     1       2.622   0.130   0.118  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.057   1.386   0.428  1.00  0.00           O  
HETATM   19  C15 UNL     1       3.851   0.285  -0.635  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.525  -0.624  -1.021  1.00  0.00           O  
HETATM   21  C16 UNL     1       4.339   1.674  -0.973  1.00  0.00           C  
HETATM   22  O5  UNL     1       5.512   1.658  -1.688  1.00  0.00           O  
HETATM   23  C17 UNL     1       1.515  -0.614  -0.642  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.004  -1.985  -1.049  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.871   0.146  -1.713  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.476   0.775  -1.346  1.00  0.00           C  
HETATM   27  O6  UNL     1      -1.000   1.179  -2.607  1.00  0.00           O  
HETATM   28  C21 UNL     1      -1.424  -0.176  -0.702  1.00  0.00           C  
HETATM   29  F2  UNL     1      -2.135  -0.789  -1.753  1.00  0.00           F  
HETATM   30  H1  UNL     1      -1.140   2.127   0.905  1.00  0.00           H  
HETATM   31  H2  UNL     1      -1.606   0.751   2.073  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.742   2.012   1.615  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.408   2.379  -1.295  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.688   2.461  -1.761  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.455  -1.026   0.812  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.590  -2.322   1.416  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.426  -2.853   1.317  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.937  -1.492   2.300  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.588  -2.090  -0.544  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.472   0.351   0.958  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.547  -2.527   1.141  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.060  -1.530   2.524  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.693   0.009   2.241  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.603  -0.983   1.287  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.398   1.732   1.293  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.570   2.205  -1.571  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.492   2.271  -0.055  1.00  0.00           H  
HETATM   48  H19 UNL     1       5.445   2.151  -2.548  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.949  -2.287  -0.585  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.102  -1.944  -2.174  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.282  -2.798  -0.861  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.466   0.960  -2.165  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.634  -0.556  -2.565  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.276   1.708  -0.825  1.00  0.00           H  
HETATM   55  H26 UNL     1      -0.320   1.821  -2.978  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    8   28
CONECT    3    4    4   33
CONECT    4    5   34
CONECT    5    6    6    7
CONECT    7    8    8   35
CONECT    8    9
CONECT    9   10   11   36
CONECT   11   12   37   38
CONECT   12   13   28   39
CONECT   13   14   23   40
CONECT   14   15   41   42
CONECT   15   16   17   43
CONECT   16   44
CONECT   17   18   19   23
CONECT   18   45
CONECT   19   20   20   21
CONECT   21   22   46   47
CONECT   22   48
CONECT   23   24   25
CONECT   24   49   50   51
CONECT   25   26   52   53
CONECT   26   27   28   54
CONECT   27   55
CONECT   28   29
END

HMDB0252347
     RDKit          3D
Fluocinolone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.8755    1.3811    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    0.5920    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744    1.5953   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    1.6564   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3093    0.7181   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233    0.8114   -0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559   -0.2977    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670   -0.3397    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -1.4188    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -0.9426    2.8058 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -1.7068    1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -1.2322    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -0.6888    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -1.4762    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -0.7014    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -1.5267    1.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    0.1300    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.3858    0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    0.2854   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -0.6244   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    1.6741   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    1.6579   -1.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.6140   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -1.9853   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    0.1463   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    0.7752   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    1.1793   -2.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.1758   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -0.7886   -1.7530 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    2.1273    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    0.7513    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    2.0119    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    2.3785   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878    2.4608   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549   -1.0262    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -2.3218    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -2.8529    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -1.4922    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -2.0904   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    0.3513    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -2.5269    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -1.5300    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.0090    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -0.9833    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    1.7325    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.2049   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    2.2714   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    2.1506   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -2.2866   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -1.9436   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -2.7980   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.9605   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -0.5563   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.7075   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    1.8212   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 17 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8  2  1  0
 28 12  1  0
 28  2  1  0
 23 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆F₂O₆

Average Molecular Weight

412.43

Monoisotopic Molecular Weight

412.169744883

IUPAC Name

1,8-difluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

Traditional Name

1,8-difluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

CAS Registry Number

Not Available

SMILES

CC12CC(O)C3(F)C(CC(F)C4=CC(=O)C=CC34C)C1CC(O)C2(O)C(=O)CO

InChI Identifier

InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3

InChI Key

UUOUOERPONYGOS-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

21-hydroxysteroid
Progestogin-skeleton
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
Halo-steroid
17-hydroxysteroid
16-hydroxysteroid
11-hydroxysteroid
6-halo-steroid
9-halo-steroid
Oxosteroid
Delta-1,4-steroid
Tertiary alcohol
Cyclic alcohol
Alpha-hydroxy ketone
Cyclic ketone
Secondary alcohol
Fluorohydrin
Halohydrin
Ketone
Polyol
Primary alcohol
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alkyl halide
Organooxygen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
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: HMDB0252347)

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	0.9	ALOGPS
logP	-0.098	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.21 m³·mol⁻¹	ChemAxon
Polarizability	39.94 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]-	232.305	30932474
DeepCCS	[M+Na]+	207.533	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]-	197.3	32859911
AllCCS	[M+Na-2H]-	197.7	32859911
AllCCS	[M+HCOO]-	198.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.6533 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.7 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2177.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	136.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	432.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	424.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	132.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	857.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	397.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1447.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	289.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	366.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	325.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	223.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	86.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluocinolone	CC12CC(O)C3(F)C(CC(F)C4=CC(=O)C=CC34C)C1CC(O)C2(O)C(=O)CO	3549.2	Standard polar	33892256
Fluocinolone	CC12CC(O)C3(F)C(CC(F)C4=CC(=O)C=CC34C)C1CC(O)C2(O)C(=O)CO	2886.6	Standard non polar	33892256
Fluocinolone	CC12CC(O)C3(F)C(CC(F)C4=CC(=O)C=CC34C)C1CC(O)C2(O)C(=O)CO	3074.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fluocinolone,5TMS,isomer #1	CC12C=CC(=O)C=C1C(F)CC1C3CC(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3095.8	Semi standard non polar	33892256
Fluocinolone,5TMS,isomer #1	CC12C=CC(=O)C=C1C(F)CC1C3CC(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3440.8	Standard non polar	33892256
Fluocinolone,5TMS,isomer #1	CC12C=CC(=O)C=C1C(F)CC1C3CC(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3358.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-3749000000-f7256c3580ff7e3aa564	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinolone GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinolone 10V, Positive-QTOF	splash10-03di-0004900000-fdf9ef2ec8f534634377	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinolone 20V, Positive-QTOF	splash10-0gw0-0009100000-3536b8f1bac4ddcaf0be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinolone 40V, Positive-QTOF	splash10-000x-1391000000-df4efa35bba62c1ed1a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinolone 10V, Negative-QTOF	splash10-03di-0005900000-c896a0f68dd3d80c10c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinolone 20V, Negative-QTOF	splash10-0udi-0009000000-dc36d174547155c7b8d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinolone 40V, Negative-QTOF	splash10-0kac-4519000000-b1a2822a89154395aaaa	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

4399928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fluocinolone

METLIN ID

Not Available

PubChem Compound

5229907

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 Fluocinolone (HMDB0252347)

MOL for HMDB0252347 (Fluocinolone)

3D MOL for HMDB0252347 (Fluocinolone)

3D SDF for HMDB0252347 (Fluocinolone)

3D-SDF for HMDB0252347 (Fluocinolone)

PDB for HMDB0252347 (Fluocinolone)

3D PDB for HMDB0252347 (Fluocinolone)

SMILES for HMDB0252347 (Fluocinolone)

INCHI for HMDB0252347 (Fluocinolone)

Structure for HMDB0252347 (Fluocinolone)

3D Structure for HMDB0252347 (Fluocinolone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra