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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:30:52 UTC

Update Date

2021-09-26 22:52:02 UTC

HMDB ID

HMDB0244350

Secondary Accession Numbers

None

Metabolite Identification

Common Name

11-Dehydrodexamethasone

Description

11-Dehydrodexamethasone 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 very few articles have been published on 11-Dehydrodexamethasone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 11-dehydrodexamethasone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 11-Dehydrodexamethasone 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


  Mrv1652309102123312D          

 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
    2.3074   -2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -3.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -2.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -3.3055    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -2.8731    0.0000 C   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  2  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 16 26  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END

HMDB0244350
     RDKit          3D
11-Dehydrodexamethasone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.7417   -2.3746   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -1.2610   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.8937   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -0.7283   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.7989   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -1.6890    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -1.6688    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409   -0.2151    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986    0.0174    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    1.3781    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841    1.6468    2.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    2.4409    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    2.1789   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    0.8374   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    0.6481   -1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202    0.6659   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    1.2118   -1.9745 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    1.4122    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    2.6692    0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    1.0327    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -0.2547    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -1.2367    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -0.1933    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.6013    1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    1.1509   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    1.6562   -1.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049    1.9340    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579    1.3057    1.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -2.7341    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779   -2.0739   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088   -3.2662   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -0.8102   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -2.1519   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -2.7852   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    0.0675   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -1.1589   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -2.7210    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.3392    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -1.9211   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -2.3382    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -0.7866    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192    3.4940    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    3.0505   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.3999   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -0.1848   -2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    1.5622   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    3.5303    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    1.6897    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -1.3462    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -0.7690    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -2.2376    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -0.9226    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697    2.1286   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    2.8986    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    1.4544    2.0258 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  2  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
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
M  END


  Mrv1652309102123312D          

 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
    2.3074   -2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -3.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -2.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -3.3055    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -2.8731    0.0000 C   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  2  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 16 26  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244350

> <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/C22H27FO5/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/h6-7,9-10,12,15-16,24,26,28H,4-5,8,11H2,1-3H3

> <INCHI_KEY>
MVDXDDKKTDRSCE-UHFFFAOYSA-N

> <FORMULA>
C22H27FO5

> <MOLECULAR_WEIGHT>
390.451

> <EXACT_MASS>
390.184252132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.92785939626657

> <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-3,6,16-trien-5-one

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.8796121909999994

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.529592887784755

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.462673604017202

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3303951084940886

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
103.98629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-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-3,6,16-trien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244350
     RDKit          3D
11-Dehydrodexamethasone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.7417   -2.3746   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -1.2610   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.8937   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -0.7283   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.7989   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -1.6890    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -1.6688    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409   -0.2151    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986    0.0174    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    1.3781    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841    1.6468    2.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    2.4409    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    2.1789   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    0.8374   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    0.6481   -1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202    0.6659   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    1.2118   -1.9745 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    1.4122    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    2.6692    0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    1.0327    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -0.2547    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -1.2367    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -0.1933    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.6013    1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    1.1509   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    1.6562   -1.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049    1.9340    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579    1.3057    1.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -2.7341    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779   -2.0739   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088   -3.2662   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -0.8102   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -2.1519   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -2.7852   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    0.0675   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -1.1589   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -2.7210    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.3392    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -1.9211   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -2.3382    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -0.7866    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192    3.4940    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    3.0505   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.3999   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -0.1848   -2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    1.5622   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    3.5303    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    1.6897    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -1.3462    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -0.7690    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -2.2376    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -0.9226    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697    2.1286   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    2.8986    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    1.4544    2.0258 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  2  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
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-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       4.307  -5.242   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.112  -6.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.081  -4.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.661  -4.905   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.501  -6.170   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  F   UNK     0      11.291  -5.332   0.000  0.00  0.00           F+0
HETATM   28  C   UNK     0      12.243  -5.363   0.000  0.00  0.00           C+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                                                       
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   28                                             
CONECT   15   14    5   16   27                                             
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17    4   19   25                                             
CONECT   19   18    2   20   24                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26   16                                                            
CONECT   27   15                                                            
CONECT   28   14                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0244350
HETATM    1  C1  UNL     1      -3.742  -2.375  -0.691  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.801  -1.261  -1.036  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.395  -1.894  -1.156  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.589  -0.728  -0.792  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.897  -0.799  -0.796  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.494  -1.689   0.220  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.020  -1.669   0.020  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.341  -0.215   0.355  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.099   0.017   1.380  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.460   1.378   1.783  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.184   1.647   2.758  1.00  0.00           O  
HETATM   12  C11 UNL     1       3.914   2.441   0.964  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.151   2.179  -0.064  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.783   0.837  -0.479  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.506   0.648  -1.862  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.320   0.666  -0.718  1.00  0.00           C  
HETATM   17  F1  UNL     1       1.042   1.212  -1.974  1.00  0.00           F  
HETATM   18  C16 UNL     1       0.509   1.412   0.249  1.00  0.00           C  
HETATM   19  O2  UNL     1       0.972   2.669   0.647  1.00  0.00           O  
HETATM   20  C17 UNL     1      -0.617   1.033   0.792  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.224  -0.255   0.476  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.144  -1.237   1.617  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.684  -0.193   0.034  1.00  0.00           C  
HETATM   24  O3  UNL     1      -3.552  -0.601   1.068  1.00  0.00           O  
HETATM   25  C21 UNL     1      -3.089   1.151  -0.419  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.466   1.656  -1.335  1.00  0.00           O  
HETATM   27  C22 UNL     1      -4.205   1.934   0.165  1.00  0.00           C  
HETATM   28  O5  UNL     1      -4.858   1.306   1.210  1.00  0.00           O  
HETATM   29  H1  UNL     1      -3.593  -2.734   0.356  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.778  -2.074  -0.873  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.509  -3.266  -1.318  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.103  -0.810  -1.995  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.314  -2.152  -2.247  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.330  -2.785  -0.531  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.828   0.068  -1.568  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.211  -1.159  -1.794  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.116  -2.721   0.072  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.401  -1.339   1.274  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.300  -1.921  -1.001  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.438  -2.338   0.791  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.518  -0.787   2.011  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.119   3.494   1.175  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.766   3.051  -0.679  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.554   0.400  -1.707  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.021  -0.185  -2.411  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.361   1.562  -2.473  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.496   3.530   0.393  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.140   1.690   1.512  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.155  -1.346   2.059  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.561  -0.769   2.469  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.818  -2.238   1.355  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.406  -0.923   0.755  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.970   2.129  -0.622  1.00  0.00           H  
HETATM   54  H26 UNL     1      -3.809   2.899   0.557  1.00  0.00           H  
HETATM   55  H27 UNL     1      -4.315   1.454   2.026  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   20
CONECT   19   47
CONECT   20   21   48
CONECT   21   22   23
CONECT   22   49   50   51
CONECT   23   24   25
CONECT   24   52
CONECT   25   26   26   27
CONECT   27   28   53   54
CONECT   28   55
END

HMDB0244350
     RDKit          3D
11-Dehydrodexamethasone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.7417   -2.3746   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -1.2610   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.8937   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -0.7283   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.7989   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -1.6890    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -1.6688    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409   -0.2151    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986    0.0174    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    1.3781    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841    1.6468    2.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    2.4409    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    2.1789   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    0.8374   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    0.6481   -1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202    0.6659   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    1.2118   -1.9745 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    1.4122    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    2.6692    0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    1.0327    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -0.2547    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -1.2367    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -0.1933    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.6013    1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    1.1509   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    1.6562   -1.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049    1.9340    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579    1.3057    1.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -2.7341    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779   -2.0739   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088   -3.2662   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -0.8102   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -2.1519   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -2.7852   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    0.0675   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -1.1589   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -2.7210    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.3392    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -1.9211   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -2.3382    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -0.7866    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192    3.4940    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    3.0505   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.3999   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -0.1848   -2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    1.5622   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    3.5303    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    1.6897    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -1.3462    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -0.7690    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -2.2376    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -0.9226    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697    2.1286   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    2.8986    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    1.4544    2.0258 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  2  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
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 27 53  1  0
 27 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

1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,16-trien-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-3,6,16-trien-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/C22H27FO5/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/h6-7,9-10,12,15-16,24,26,28H,4-5,8,11H2,1-3H3

InChI Key

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	2.14	ALOGPS
logP	1.88	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.46	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.99 m³·mol⁻¹	ChemAxon
Polarizability	39.93 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]+	198.624	30932474
DeepCCS	[M-H]-	196.266	30932474
DeepCCS	[M-2H]-	230.049	30932474
DeepCCS	[M+Na]+	205.278	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.3152 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.5 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2734.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	245.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	171.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	140.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	658.3 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	564.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1165.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	493.2 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	1636.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	390.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	454.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	259.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	236.7 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	12.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-Dehydrodexamethasone	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)=CC2(C)C1(O)C(=O)CO	4335.7	Standard polar	33892256
11-Dehydrodexamethasone	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)=CC2(C)C1(O)C(=O)CO	2767.2	Standard non polar	33892256
11-Dehydrodexamethasone	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)=CC2(C)C1(O)C(=O)CO	2993.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-Dehydrodexamethasone,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	3078.5	Semi standard non polar	33892256
11-Dehydrodexamethasone,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	3162.7	Standard non polar	33892256
11-Dehydrodexamethasone,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	3467.5	Standard polar	33892256
11-Dehydrodexamethasone,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	3967.3	Semi standard non polar	33892256
11-Dehydrodexamethasone,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	3923.1	Standard non polar	33892256
11-Dehydrodexamethasone,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	3726.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ai-6897000000-22de0fa50b02d2535bc0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrodexamethasone 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrodexamethasone 10V, Positive-QTOF	splash10-0fdo-0009000000-26fa977f06a004bd1dde	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrodexamethasone 20V, Positive-QTOF	splash10-02ml-0229000000-9ebd273ce44520e9636a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrodexamethasone 40V, Positive-QTOF	splash10-05di-1941000000-31ac4f3d2e89bc1c0510	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrodexamethasone 10V, Negative-QTOF	splash10-0a4i-0009000000-5679c51e2a0f42c39b1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrodexamethasone 20V, Negative-QTOF	splash10-0a7i-0009000000-aa346fadb3b34e416568	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrodexamethasone 40V, Negative-QTOF	splash10-0a4i-3309000000-2d491e579b7737726e51	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75000659

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 11-Dehydrodexamethasone (HMDB0244350)

MOL for HMDB0244350 (11-Dehydrodexamethasone)

3D MOL for HMDB0244350 (11-Dehydrodexamethasone)

3D SDF for HMDB0244350 (11-Dehydrodexamethasone)

3D-SDF for HMDB0244350 (11-Dehydrodexamethasone)

PDB for HMDB0244350 (11-Dehydrodexamethasone)

3D PDB for HMDB0244350 (11-Dehydrodexamethasone)

SMILES for HMDB0244350 (11-Dehydrodexamethasone)

INCHI for HMDB0244350 (11-Dehydrodexamethasone)

Structure for HMDB0244350 (11-Dehydrodexamethasone)

3D Structure for HMDB0244350 (11-Dehydrodexamethasone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra