Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:05:30 UTC

Update Date

2021-09-26 22:56:32 UTC

HMDB ID

HMDB0247075

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6beta-Hydroxydexamethasone

Description

6beta-Hydroxydexamethasone 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 small amount of articles have been published on 6beta-Hydroxydexamethasone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6beta-hydroxydexamethasone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6beta-Hydroxydexamethasone 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


  Mrv1652309112102052D          

 29 32  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
    6.3580    0.1019    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 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
  7 29  1  0  0  0  0
M  END

HMDB0247075
     RDKit          3D
6beta-Hydroxydexamethasone
 58 61  0  0  0  0  0  0  0  0999 V2000
    3.5291   -0.8794    1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.5059    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -1.1638    1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -1.2128    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -0.6432    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -1.1647   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -0.9875   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   -0.6463   -1.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    0.1572    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    0.0806    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598    1.0907    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    0.9776    2.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    2.2390    2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    2.2773    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    1.2955    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    2.0223   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    0.8580    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    1.2374    1.6491 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    1.4944   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    2.8522   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    0.9205   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -0.5483   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -0.9325   -2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -1.1094   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -2.2784   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244   -0.1990   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.9120   -0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -0.6021   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213    0.4093   -1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -1.5432    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    0.0776    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -0.6597    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -2.6236    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382   -0.1793    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -1.9021    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -2.2815   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -1.0647    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -2.2659   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.6756   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -1.9145   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -1.4279   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064   -0.8095    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    3.0428    2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    3.1856    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.3622   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704    2.3803   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    2.9462   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    1.4946   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    2.8447    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    1.4137   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    1.1574    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -0.0999   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -1.1269   -2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -1.8867   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -3.0004   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -0.8922   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -1.5028   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753    1.0010   -0.9298 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
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24  2  1  0
 22  4  1  0
 17  5  1  0
 15  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
M  END


  Mrv1652309112102052D          

 29 32  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
    6.3580    0.1019    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 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
  7 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247075

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2C3CC(O)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO6/c1-11-6-13-14-8-16(26)15-7-12(25)4-5-19(15,2)21(14,23)17(27)9-20(13,3)22(11,29)18(28)10-24/h4-5,7,11,13-14,16-17,24,26-27,29H,6,8-10H2,1-3H3

> <INCHI_KEY>
RVBSTEHLLHXILB-UHFFFAOYSA-N

> <FORMULA>
C22H29FO6

> <MOLECULAR_WEIGHT>
408.466

> <EXACT_MASS>
408.194816817

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.807273504596594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.4507586126666677

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.445741154592785

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.420290625071168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.006628523838568

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
104.00839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247075
     RDKit          3D
6beta-Hydroxydexamethasone
 58 61  0  0  0  0  0  0  0  0999 V2000
    3.5291   -0.8794    1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.5059    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -1.1638    1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -1.2128    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -0.6432    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -1.1647   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -0.9875   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   -0.6463   -1.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    0.1572    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    0.0806    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598    1.0907    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    0.9776    2.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    2.2390    2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    2.2773    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    1.2955    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    2.0223   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    0.8580    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    1.2374    1.6491 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    1.4944   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    2.8522   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    0.9205   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -0.5483   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -0.9325   -2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -1.1094   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -2.2784   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244   -0.1990   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.9120   -0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -0.6021   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213    0.4093   -1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -1.5432    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    0.0776    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -0.6597    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -2.6236    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382   -0.1793    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -1.9021    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -2.2815   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -1.0647    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -2.2659   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.6756   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -1.9145   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -1.4279   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064   -0.8095    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    3.0428    2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    3.1856    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.3622   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704    2.3803   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    2.9462   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    1.4946   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    2.8447    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    1.4137   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    1.1574    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -0.0999   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -1.1269   -2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -1.8867   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -3.0004   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -0.8922   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -1.5028   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753    1.0010   -0.9298 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
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24  2  1  0
 22  4  1  0
 17  5  1  0
 15  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  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       4.307  -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
HETATM   29  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+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   29                                                  
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                                                            
CONECT   29    7                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0247075
HETATM    1  C1  UNL     1       3.529  -0.879   1.958  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.505  -1.506   1.080  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.083  -1.164   1.534  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.334  -1.213   0.228  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.034  -0.643   0.280  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.821  -1.165  -0.884  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.285  -0.987  -0.624  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.948  -0.646  -1.785  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.448   0.157   0.339  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.442   0.081   1.180  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.760   1.091   2.193  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.721   0.978   2.976  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.865   2.239   2.216  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.882   2.277   1.356  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.538   1.295   0.329  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.798   2.022  -1.010  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.091   0.858   0.403  1.00  0.00           C  
HETATM   18  F1  UNL     1      -0.629   1.237   1.649  1.00  0.00           F  
HETATM   19  C16 UNL     1      -0.208   1.494  -0.623  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.044   2.852  -0.245  1.00  0.00           O  
HETATM   21  C17 UNL     1       1.178   0.920  -0.565  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.251  -0.548  -0.760  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.987  -0.932  -2.192  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.593  -1.109  -0.362  1.00  0.00           C  
HETATM   25  O4  UNL     1       2.772  -2.278  -1.104  1.00  0.00           O  
HETATM   26  C21 UNL     1       3.724  -0.199  -0.660  1.00  0.00           C  
HETATM   27  O5  UNL     1       3.826   0.912  -0.138  1.00  0.00           O  
HETATM   28  C22 UNL     1       4.789  -0.602  -1.611  1.00  0.00           C  
HETATM   29  O6  UNL     1       5.721   0.409  -1.709  1.00  0.00           O  
HETATM   30  H1  UNL     1       3.794  -1.543   2.833  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.194   0.078   2.424  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.487  -0.660   1.461  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.582  -2.624   1.227  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.138  -0.179   1.993  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.687  -1.902   2.240  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.251  -2.282  -0.061  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.529  -1.065   1.203  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.619  -2.266  -0.934  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.584  -0.676  -1.849  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.699  -1.915  -0.226  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.127  -1.428  -2.373  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.106  -0.809   1.137  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.032   3.043   2.949  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.241   3.186   1.439  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.773   1.362  -1.868  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.870   2.380  -0.945  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.205   2.946  -1.087  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.618   1.495  -1.645  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.531   2.845   0.578  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.764   1.414  -1.378  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.580   1.157   0.442  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.545  -0.100  -2.785  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.979  -1.127  -2.700  1.00  0.00           H  
HETATM   54  H25 UNL     1       0.434  -1.887  -2.297  1.00  0.00           H  
HETATM   55  H26 UNL     1       3.205  -3.000  -0.566  1.00  0.00           H  
HETATM   56  H27 UNL     1       4.390  -0.892  -2.603  1.00  0.00           H  
HETATM   57  H28 UNL     1       5.290  -1.503  -1.153  1.00  0.00           H  
HETATM   58  H29 UNL     1       5.775   1.001  -0.930  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   24   33
CONECT    3    4   34   35
CONECT    4    5   22   36
CONECT    5    6   17   37
CONECT    6    7   38   39
CONECT    7    8    9   40
CONECT    8   41
CONECT    9   10   10   15
CONECT   10   11   42
CONECT   11   12   12   13
CONECT   13   14   14   43
CONECT   14   15   44
CONECT   15   16   17
CONECT   16   45   46   47
CONECT   17   18   19
CONECT   19   20   21   48
CONECT   20   49
CONECT   21   22   50   51
CONECT   22   23   24
CONECT   23   52   53   54
CONECT   24   25   26
CONECT   25   55
CONECT   26   27   27   28
CONECT   28   29   56   57
CONECT   29   58
END

HMDB0247075
     RDKit          3D
6beta-Hydroxydexamethasone
 58 61  0  0  0  0  0  0  0  0999 V2000
    3.5291   -0.8794    1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.5059    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -1.1638    1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -1.2128    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -0.6432    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -1.1647   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -0.9875   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   -0.6463   -1.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    0.1572    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    0.0806    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598    1.0907    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    0.9776    2.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    2.2390    2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    2.2773    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    1.2955    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    2.0223   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    0.8580    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    1.2374    1.6491 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    1.4944   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    2.8522   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    0.9205   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -0.5483   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -0.9325   -2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -1.1094   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -2.2784   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244   -0.1990   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.9120   -0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -0.6021   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213    0.4093   -1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -1.5432    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    0.0776    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -0.6597    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -2.6236    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382   -0.1793    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -1.9021    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -2.2815   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -1.0647    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -2.2659   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.6756   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -1.9145   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -1.4279   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064   -0.8095    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    3.0428    2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    3.1856    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.3622   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704    2.3803   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    2.9462   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    1.4946   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    2.8447    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    1.4137   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    1.1574    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -0.0999   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -1.1269   -2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -1.8867   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -3.0004   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -0.8922   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -1.5028   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753    1.0010   -0.9298 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
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24  2  1  0
 22  4  1  0
 17  5  1  0
 15  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6b-Hydroxydexamethasone	Generator
6Β-hydroxydexamethasone	Generator

Chemical Formula

C₂₂H₂₉FO₆

Average Molecular Weight

408.466

Monoisotopic Molecular Weight

408.194816817

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1CC2C3CC(O)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO

InChI Identifier

InChI=1S/C22H29FO6/c1-11-6-13-14-8-16(26)15-7-12(25)4-5-19(15,2)21(14,23)17(27)9-20(13,3)22(11,29)18(28)10-24/h4-5,7,11,13-14,16-17,24,26-27,29H,6,8-10H2,1-3H3

InChI Key

RVBSTEHLLHXILB-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
9-halo-steroid
Oxosteroid
Halo-steroid
6-hydroxysteroid
Delta-1,4-steroid
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.16	ALOGPS
logP	0.45	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	-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	104.01 m³·mol⁻¹	ChemAxon
Polarizability	41.81 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]+	200.874	30932474
DeepCCS	[M-H]-	198.516	30932474
DeepCCS	[M-2H]-	232.205	30932474
DeepCCS	[M+Na]+	207.433	30932474
AllCCS	[M+H]+	196.2	32859911
AllCCS	[M+H-H2O]+	193.8	32859911
AllCCS	[M+NH4]+	198.4	32859911
AllCCS	[M+Na]+	199.0	32859911
AllCCS	[M-H]-	199.4	32859911
AllCCS	[M+Na-2H]-	200.0	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.0093 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.67 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2286.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	194.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	147.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	105.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	468.9 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	463.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	114.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	897.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	426.4 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	1496.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	372.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	282.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	207.6 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	72.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6beta-Hydroxydexamethasone	CC1CC2C3CC(O)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	4158.7	Standard polar	33892256
6beta-Hydroxydexamethasone	CC1CC2C3CC(O)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	2919.2	Standard non polar	33892256
6beta-Hydroxydexamethasone	CC1CC2C3CC(O)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	3186.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6beta-Hydroxydexamethasone,5TMS,isomer #1	CC1CC2C3CC(O[Si](C)(C)C)C4=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	3132.7	Semi standard non polar	33892256
6beta-Hydroxydexamethasone,5TMS,isomer #1	CC1CC2C3CC(O[Si](C)(C)C)C4=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	3455.6	Standard non polar	33892256
6beta-Hydroxydexamethasone,5TMS,isomer #1	CC1CC2C3CC(O[Si](C)(C)C)C4=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	3497.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1912000000-044c639d22aecb6f5b3f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxydexamethasone GC-MS (TMS_3_8) - 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 - 6beta-Hydroxydexamethasone 10V, Positive-QTOF	splash10-05g0-0009400000-9989c2fac98614d031d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxydexamethasone 20V, Positive-QTOF	splash10-05i3-0569200000-509fb08f5bf74455aafe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxydexamethasone 40V, Positive-QTOF	splash10-03kc-1970000000-9befa1b23bd7b9bcc02a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxydexamethasone 10V, Negative-QTOF	splash10-004i-0009000000-5f2ff0b339986c4a611d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxydexamethasone 20V, Negative-QTOF	splash10-0a6s-0009000000-fe6682dcc4d0f073ebe2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxydexamethasone 40V, Negative-QTOF	splash10-0a4i-1912000000-d0bbfaa88c66e08b94a5	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

11319924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13848410

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 6beta-Hydroxydexamethasone (HMDB0247075)

MOL for HMDB0247075 (6beta-Hydroxydexamethasone)

3D MOL for HMDB0247075 (6beta-Hydroxydexamethasone)

3D SDF for HMDB0247075 (6beta-Hydroxydexamethasone)

3D-SDF for HMDB0247075 (6beta-Hydroxydexamethasone)

PDB for HMDB0247075 (6beta-Hydroxydexamethasone)

3D PDB for HMDB0247075 (6beta-Hydroxydexamethasone)

SMILES for HMDB0247075 (6beta-Hydroxydexamethasone)

INCHI for HMDB0247075 (6beta-Hydroxydexamethasone)

Structure for HMDB0247075 (6beta-Hydroxydexamethasone)

3D Structure for HMDB0247075 (6beta-Hydroxydexamethasone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra