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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:13:58 UTC

Update Date

2021-09-26 23:04:52 UTC

HMDB ID

HMDB0252349

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fluocortin

Description

Fluocortin belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review a significant number of articles have been published on Fluocortin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluocortin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluocortin 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          

 28 31  0  0  0  0            999 V2000
    2.0630   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 16 26  1  0  0  0  0
 14 27  1  0  0  0  0
  7 28  1  0  0  0  0
M  END

HMDB0252349
     RDKit          3D
Fluocortin
 55 58  0  0  0  0  0  0  0  0999 V2000
    3.7547    0.7592    2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -0.1437    1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.0406    1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    0.7743    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    0.5749    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.9221    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    1.9303    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    1.9192    2.1104 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    0.8537   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    1.1276   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353    0.0831   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751    0.2875   -2.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -1.2638   -1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -1.4911   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -0.4968    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.0145    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -0.2802   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653   -1.4946   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -1.9712   -1.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -1.3108   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.0866   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    0.8833   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    0.2087   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -0.4277   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -1.1826   -1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -0.2367   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381    0.4894    0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230   -0.8648   -1.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    1.6883    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    0.2428    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    1.0208    3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -1.2162    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    0.6120    2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -0.9563    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    1.8544    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    0.0684    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589    2.6136    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    2.4371    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    2.9175    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    2.1262   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -2.0773   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -2.5002   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -1.8870    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446   -1.3794    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.2252    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    0.3560   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -2.3030    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -2.8265   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -1.7511   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -1.9485    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    1.1308   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    1.8486   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    0.2496   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    1.3270   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0178   -1.1843   -1.4103 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 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
 24 25  2  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 23  2  1  0
 21  4  1  0
 17  5  1  0
 15  9  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
 10 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 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
 23 54  1  0
 28 55  1  0
M  END

  Mrv1652309112112142D          

 28 31  0  0  0  0            999 V2000
    2.0630   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 16 26  1  0  0  0  0
 14 27  1  0  0  0  0
  7 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252349

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H27FO5/c1-10-6-13-12-8-15(23)14-7-11(24)4-5-21(14,2)18(12)16(25)9-22(13,3)17(10)19(26)20(27)28/h4-5,7,10,12-13,15-18,25H,6,8-9H2,1-3H3,(H,27,28)

> <INCHI_KEY>
PUWHHWCHAVXSIG-UHFFFAOYSA-N

> <FORMULA>
C22H27FO5

> <MOLECULAR_WEIGHT>
390.451

> <EXACT_MASS>
390.184252132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.3352123595362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.744557041666666

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.161784846734037

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.725818823377043

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2328609392891131

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
101.558

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{8-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}(oxo)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252349
     RDKit          3D
Fluocortin
 55 58  0  0  0  0  0  0  0  0999 V2000
    3.7547    0.7592    2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -0.1437    1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.0406    1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    0.7743    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    0.5749    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.9221    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    1.9303    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    1.9192    2.1104 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    0.8537   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    1.1276   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353    0.0831   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751    0.2875   -2.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -1.2638   -1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -1.4911   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -0.4968    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.0145    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -0.2802   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653   -1.4946   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -1.9712   -1.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -1.3108   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.0866   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    0.8833   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    0.2087   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -0.4277   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -1.1826   -1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -0.2367   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381    0.4894    0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230   -0.8648   -1.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    1.6883    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    0.2428    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    1.0208    3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -1.2162    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    0.6120    2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -0.9563    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    1.8544    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    0.0684    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589    2.6136    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    2.4371    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    2.9175    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    2.1262   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -2.0773   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -2.5002   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -1.8870    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446   -1.3794    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.2252    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    0.3560   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -2.3030    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -2.8265   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -1.7511   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -1.9485    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    1.1308   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    1.8486   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    0.2496   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    1.3270   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0178   -1.1843   -1.4103 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 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
 24 25  2  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 23  2  1  0
 21  4  1  0
 17  5  1  0
 15  9  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
 10 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 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
 23 54  1  0
 28 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       3.851  -2.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.363  -7.289   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.312  -6.868   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.676  -4.226   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0      11.868   0.190   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   28                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15   27                                             
CONECT   15   14    5   16                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17    4   19   25                                             
CONECT   19   18    2   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18                                                            
CONECT   26   16                                                            
CONECT   27   14                                                            
CONECT   28    7                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0252349
HETATM    1  C1  UNL     1       3.755   0.759   2.197  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.888  -0.144   1.348  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.474   0.041   1.839  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.744   0.774   0.705  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.717   0.575   0.856  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.373   1.922   0.963  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.852   1.930   0.851  1.00  0.00           C  
HETATM    8  F1  UNL     1      -3.413   1.919   2.110  1.00  0.00           F  
HETATM    9  C8  UNL     1      -3.411   0.854  -0.020  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.392   1.128  -0.848  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.935   0.083  -1.701  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.875   0.288  -2.513  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.370  -1.264  -1.618  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.389  -1.491  -0.773  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.794  -0.497   0.118  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.004  -1.015   1.526  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.347  -0.280  -0.208  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.565  -1.495  -0.527  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.032  -1.971  -1.780  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.898  -1.311  -0.597  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.383   0.087  -0.481  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.222   0.883  -1.760  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.838   0.209  -0.083  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.764  -0.428  -0.993  1.00  0.00           C  
HETATM   25  O3  UNL     1       3.429  -1.183  -1.958  1.00  0.00           O  
HETATM   26  C22 UNL     1       5.199  -0.237  -0.858  1.00  0.00           C  
HETATM   27  O4  UNL     1       5.738   0.489   0.021  1.00  0.00           O  
HETATM   28  O5  UNL     1       6.123  -0.865  -1.719  1.00  0.00           O  
HETATM   29  H1  UNL     1       3.934   1.688   1.650  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.697   0.243   2.492  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.168   1.021   3.121  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.211  -1.216   1.461  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.407   0.612   2.772  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.000  -0.956   1.910  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.056   1.854   0.704  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.921   0.068   1.847  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.959   2.614   0.182  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.106   2.437   1.925  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.134   2.917   0.390  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.798   2.126  -0.900  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.736  -2.077  -2.231  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.001  -2.500  -0.733  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.354  -1.887   1.747  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.045  -1.379   1.649  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.857  -0.225   2.276  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.346   0.356  -1.146  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.881  -2.303   0.197  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.613  -2.827  -2.017  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.257  -1.751  -1.566  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.374  -1.949   0.189  1.00  0.00           H  
HETATM   51  H23 UNL     1       2.201   1.131  -2.229  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.712   1.849  -1.593  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.687   0.250  -2.512  1.00  0.00           H  
HETATM   54  H26 UNL     1       3.043   1.327  -0.151  1.00  0.00           H  
HETATM   55  H27 UNL     1       7.018  -1.184  -1.410  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   17   36
CONECT    6    7   37   38
CONECT    7    8    9   39
CONECT    9   10   10   15
CONECT   10   11   40
CONECT   11   12   12   13
CONECT   13   14   14   41
CONECT   14   15   42
CONECT   15   16   17
CONECT   16   43   44   45
CONECT   17   18   46
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   54
CONECT   24   25   25   26
CONECT   26   27   27   28
CONECT   28   55
END

HMDB0252349
     RDKit          3D
Fluocortin
 55 58  0  0  0  0  0  0  0  0999 V2000
    3.7547    0.7592    2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -0.1437    1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.0406    1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    0.7743    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    0.5749    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.9221    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    1.9303    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    1.9192    2.1104 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    0.8537   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    1.1276   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353    0.0831   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751    0.2875   -2.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -1.2638   -1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -1.4911   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -0.4968    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.0145    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -0.2802   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653   -1.4946   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -1.9712   -1.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -1.3108   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.0866   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    0.8833   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    0.2087   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -0.4277   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -1.1826   -1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -0.2367   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381    0.4894    0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230   -0.8648   -1.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    1.6883    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    0.2428    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    1.0208    3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -1.2162    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    0.6120    2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -0.9563    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    1.8544    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    0.0684    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589    2.6136    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    2.4371    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    2.9175    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    2.1262   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -2.0773   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -2.5002   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -1.8870    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446   -1.3794    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.2252    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    0.3560   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -2.3030    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -2.8265   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -1.7511   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -1.9485    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    1.1308   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    1.8486   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    0.2496   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    1.3270   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0178   -1.1843   -1.4103 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 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
 24 25  2  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 23  2  1  0
 21  4  1  0
 17  5  1  0
 15  9  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
 10 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 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
 23 54  1  0
 28 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₇FO₅

Average Molecular Weight

390.451

Monoisotopic Molecular Weight

390.184252132

IUPAC Name

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

Traditional Name

{8-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}(oxo)acetic acid

CAS Registry Number

Not Available

SMILES

CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)C(O)=O

InChI Identifier

InChI=1S/C22H27FO5/c1-10-6-13-12-8-15(23)14-7-11(24)4-5-21(14,2)18(12)16(25)9-22(13,3)17(10)19(26)20(27)28/h4-5,7,10,12-13,15-18,25H,6,8-9H2,1-3H3,(H,27,28)

InChI Key

PUWHHWCHAVXSIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
Steroid acid
3-oxo-delta-1,4-steroid
3-oxosteroid
6-halo-steroid
Halo-steroid
Hydroxysteroid
Oxosteroid
11-hydroxysteroid
Delta-1,4-steroid
Alpha-keto acid
Keto acid
Alpha-hydroxy ketone
Cyclic alcohol
Cyclic ketone
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organofluoride
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Organic oxide
Alkyl halide
Alkyl fluoride
Organohalogen compound
Hydrocarbon derivative
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: HMDB0252349)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.26	ALOGPS
logP	2.74	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	-0.23	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	101.56 m³·mol⁻¹	ChemAxon
Polarizability	40.34 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]+	193.064	30932474
DeepCCS	[M-H]-	190.706	30932474
DeepCCS	[M-2H]-	224.717	30932474
DeepCCS	[M+Na]+	199.945	30932474
AllCCS	[M+H]+	193.0	32859911
AllCCS	[M+H-H2O]+	190.5	32859911
AllCCS	[M+NH4]+	195.4	32859911
AllCCS	[M+Na]+	196.0	32859911
AllCCS	[M-H]-	196.1	32859911
AllCCS	[M+Na-2H]-	196.5	32859911
AllCCS	[M+HCOO]-	197.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluocortin	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)C(O)=O	4408.3	Standard polar	33892256
Fluocortin	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)C(O)=O	2194.6	Standard non polar	33892256
Fluocortin	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)C(O)=O	3101.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fluocortin,3TMS,isomer #1	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC2(C)C1=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3081.9	Semi standard non polar	33892256
Fluocortin,3TMS,isomer #1	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC2(C)C1=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3182.9	Standard non polar	33892256
Fluocortin,3TMS,isomer #1	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC2(C)C1=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3503.1	Standard polar	33892256
Fluocortin,3TBDMS,isomer #1	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC2(C)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3764.9	Semi standard non polar	33892256
Fluocortin,3TBDMS,isomer #1	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC2(C)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3861.1	Standard non polar	33892256
Fluocortin,3TBDMS,isomer #1	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC2(C)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3741.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin GC-MS (Non-derivatized) - 70eV, Positive	splash10-02vi-2889000000-98c0c3577e692f8f87a1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocortin GC-MS (TBDMS_2_3) - 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 - Fluocortin 10V, Positive-QTOF	splash10-00di-0009000000-ba4069073e25b4234f41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin 20V, Positive-QTOF	splash10-044m-0179000000-f3182e261059244cb2a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin 40V, Positive-QTOF	splash10-0929-2965000000-32de032e8aa3ffc894f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin 10V, Negative-QTOF	splash10-00di-0009000000-7a5f6a365e7d59e16da6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin 20V, Negative-QTOF	splash10-002e-0009000000-8b5745ed85923c3458a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocortin 40V, Negative-QTOF	splash10-0hkc-0009000000-6e12db873272b6c2eed9	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10716950

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fluocortin

METLIN ID

Not Available

PubChem Compound

21959983

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 Fluocortin (HMDB0252349)

MOL for HMDB0252349 (Fluocortin)

3D MOL for HMDB0252349 (Fluocortin)

3D SDF for HMDB0252349 (Fluocortin)

3D-SDF for HMDB0252349 (Fluocortin)

PDB for HMDB0252349 (Fluocortin)

3D PDB for HMDB0252349 (Fluocortin)

SMILES for HMDB0252349 (Fluocortin)

INCHI for HMDB0252349 (Fluocortin)

Structure for HMDB0252349 (Fluocortin)

3D Structure for HMDB0252349 (Fluocortin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra