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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:13:08 UTC

Update Date

2021-09-14 15:19:03 UTC

HMDB ID

HMDB0061022

Secondary Accession Numbers

HMDB61022

Metabolite Identification

Common Name

6-beta-hydroxydexamethasone

Description

6-beta-hydroxydexamethasone is a metabolite of dexamethasone. Dexamethasone is a potent synthetic member of the glucocorticoid class of steroid drugs. It acts as an anti-inflammatory and immunosuppressant. When taken orally, it is 26.6 times more potent than the naturally occurring hormone cortisol and 6.6 times more potent than prednisone. (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 07091309132D          

 29 32  0  0  0  0            999 V2000
    7.9362   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4226    0.2883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0870   -0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 11  1  1  6  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19  2  1  1  0  0  0
 19  5  1  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  1  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
 22 18  1  1  0  0  0
 22 20  1  0  0  0  0
 21 23  1  6  0  0  0
 24 10  1  0  0  0  0
 25 12  2  0  0  0  0
 16 26  1  1  0  0  0
 17 27  1  1  0  0  0
 28 18  2  0  0  0  0
 22 29  1  6  0  0  0
M  END

HMDB0061022
     RDKit          3D
6-beta-hydroxydexamethasone
 58 61  0  0  0  0  0  0  0  0999 V2000
    4.3346    0.3227   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    0.5038   -0.7293 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0184    0.8885    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    0.6462   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    0.0273    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    0.7336    2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    1.3892    2.8111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0938    2.7584    2.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    0.9778    2.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    0.8489    2.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179    0.4468    2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    0.3317    3.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    0.1824    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198    0.3247    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    0.7355    0.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2704    2.0499    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -0.3466    0.4788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9820   -1.3509    1.3975 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -0.9903   -0.8485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0419   -0.2356   -1.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655   -1.4836   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -0.3800   -1.2555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6071    0.3660   -2.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -0.8296   -1.0829 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3374   -1.5759    0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -1.4605   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -0.9176   -3.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.7470   -2.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -3.3317   -0.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    1.3341   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -0.3059    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050   -0.0590   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    1.2481   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.2057    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    1.9569    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    1.6117   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -0.9863    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.0550    3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    1.5022    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    1.0769    3.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982    2.9052    2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    1.0406    4.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579   -0.1260    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    0.0962   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    2.6064    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    2.6747    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    2.0136   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -1.9394   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -0.7994   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -1.8791   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -2.3285   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -0.3250   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    1.1219   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.9515   -2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -2.4355    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -2.6040   -2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -3.4715   -2.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -3.0253   -0.4550 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  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  1
 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  6
  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  1
  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  1
 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

  Mrv0541 07091309132D          

 29 32  0  0  0  0            999 V2000
    7.9362   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4226    0.2883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0870   -0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 11  1  1  6  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19  2  1  1  0  0  0
 19  5  1  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  1  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
 22 18  1  1  0  0  0
 22 20  1  0  0  0  0
 21 23  1  6  0  0  0
 24 10  1  0  0  0  0
 25 12  2  0  0  0  0
 16 26  1  1  0  0  0
 17 27  1  1  0  0  0
 28 18  2  0  0  0  0
 22 29  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061022

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(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/t11-,13?,14?,16-,17+,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
RVBSTEHLLHXILB-NFERVAMVSA-N

> <FORMULA>
C22H29FO6

> <MOLECULAR_WEIGHT>
408.4605

> <EXACT_MASS>
408.194816865

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.61122044821619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,8R,13R,14R,15S,17S)-1-fluoro-8,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]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>
(1R,2S,8R,13R,14R,15S,17S)-1-fluoro-8,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061022
     RDKit          3D
6-beta-hydroxydexamethasone
 58 61  0  0  0  0  0  0  0  0999 V2000
    4.3346    0.3227   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    0.5038   -0.7293 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0184    0.8885    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    0.6462   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    0.0273    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    0.7336    2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    1.3892    2.8111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0938    2.7584    2.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    0.9778    2.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    0.8489    2.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179    0.4468    2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    0.3317    3.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    0.1824    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198    0.3247    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    0.7355    0.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2704    2.0499    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -0.3466    0.4788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9820   -1.3509    1.3975 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -0.9903   -0.8485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0419   -0.2356   -1.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655   -1.4836   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -0.3800   -1.2555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6071    0.3660   -2.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -0.8296   -1.0829 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3374   -1.5759    0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -1.4605   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -0.9176   -3.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.7470   -2.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -3.3317   -0.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    1.3341   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -0.3059    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050   -0.0590   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    1.2481   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.2057    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    1.9569    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    1.6117   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -0.9863    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.0550    3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    1.5022    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    1.0769    3.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982    2.9052    2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    1.0406    4.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579   -0.1260    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    0.0962   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    2.6064    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    2.6747    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    2.0136   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -1.9394   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -0.7994   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -1.8791   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -2.3285   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -0.3250   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    1.1219   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.9515   -2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -2.4355    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -2.6040   -2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -3.4715   -2.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -3.0253   -0.4550 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  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  1
 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  6
  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  1
  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  1
 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                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      14.814  -2.508   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.374   0.179   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.070   0.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.342  -0.363   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.858  -0.092   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.091  -2.849   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.812  -2.988   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.836  -3.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.406   0.722   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.446  -1.412   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.366  -1.985   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.819  -1.811   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.875  -1.904   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.359  -2.175   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.327  -2.717   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.320  -3.895   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.890   0.451   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.454  -0.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.851  -1.269   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.399  -0.456   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.367  -0.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.938  -0.506   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0       8.256   0.538   0.000  0.00  0.00           F+0
HETATM   24  O   UNK     0      16.962  -1.141   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.303  -2.082   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.797  -5.343   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.897   1.628   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.977   1.214   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.827   1.030   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4    5   12                                                       
CONECT    5    4   19                                                       
CONECT    6   11   13                                                       
CONECT    7   12   15                                                       
CONECT    8   14   16                                                       
CONECT    9   17   20                                                       
CONECT   10   18   24                                                       
CONECT   11    1    6   22                                                  
CONECT   12    4    7   25                                                  
CONECT   13    6   14   20                                                  
CONECT   14    8   13   21                                                  
CONECT   15    7   16   19                                                  
CONECT   16    8   15   26                                                  
CONECT   17    9   21   27                                                  
CONECT   18   10   22   28                                                  
CONECT   19    2    5   15   21                                             
CONECT   20    3    9   13   22                                             
CONECT   21   14   17   19   23                                             
CONECT   22   11   18   20   29                                             
CONECT   23   21                                                            
CONECT   24   10                                                            
CONECT   25   12                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   22                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0061022
HETATM    1  C1  UNL     1       4.335   0.323  -0.303  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.905   0.504  -0.729  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.018   0.888   0.435  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.638   0.646  -0.163  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.209   0.027   0.927  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.093   0.734   2.226  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.278   1.389   2.811  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.094   2.758   2.863  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.559   0.978   2.162  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.611   0.849   2.912  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.918   0.447   2.416  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.920   0.332   3.163  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.999   0.182   0.990  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.920   0.325   0.257  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.602   0.735   0.706  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.270   2.050   0.061  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.595  -0.347   0.479  1.00  0.00           C  
HETATM   18  F1  UNL     1      -1.982  -1.351   1.398  1.00  0.00           F  
HETATM   19  C16 UNL     1      -1.568  -0.990  -0.849  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.042  -0.236  -1.897  1.00  0.00           O  
HETATM   21  C17 UNL     1      -0.166  -1.484  -1.225  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.829  -0.380  -1.255  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.607   0.366  -2.561  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.244  -0.830  -1.083  1.00  0.00           C  
HETATM   25  O4  UNL     1       2.337  -1.576   0.089  1.00  0.00           O  
HETATM   26  C21 UNL     1       2.843  -1.460  -2.247  1.00  0.00           C  
HETATM   27  O5  UNL     1       2.754  -0.918  -3.334  1.00  0.00           O  
HETATM   28  C22 UNL     1       3.572  -2.747  -2.215  1.00  0.00           C  
HETATM   29  O6  UNL     1       3.706  -3.332  -0.989  1.00  0.00           O  
HETATM   30  H1  UNL     1       4.732   1.334  -0.077  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.436  -0.306   0.607  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.905  -0.059  -1.166  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.863   1.248  -1.513  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.231   0.206   1.277  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.164   1.957   0.716  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.302   1.612  -0.526  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.295  -0.986   1.079  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.363   0.055   3.016  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.734   1.502   2.088  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.375   1.077   3.898  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.098   2.905   2.937  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.583   1.041   4.001  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.958  -0.126   0.580  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.080   0.096  -0.813  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.511   2.606   0.630  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.211   2.675   0.138  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.013   2.014  -0.986  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.188  -1.939  -0.871  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.298  -0.799  -2.656  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.265  -1.879  -2.270  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.029  -2.329  -0.578  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.186  -0.325  -3.325  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.214   1.122  -2.376  1.00  0.00           H  
HETATM   54  H25 UNL     1       1.450   0.951  -2.909  1.00  0.00           H  
HETATM   55  H26 UNL     1       1.903  -2.436   0.089  1.00  0.00           H  
HETATM   56  H27 UNL     1       4.628  -2.604  -2.603  1.00  0.00           H  
HETATM   57  H28 UNL     1       3.144  -3.472  -2.974  1.00  0.00           H  
HETATM   58  H29 UNL     1       4.468  -3.025  -0.455  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

HMDB0061022
     RDKit          3D
6-beta-hydroxydexamethasone
 58 61  0  0  0  0  0  0  0  0999 V2000
    4.3346    0.3227   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    0.5038   -0.7293 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0184    0.8885    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    0.6462   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    0.0273    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    0.7336    2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    1.3892    2.8111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0938    2.7584    2.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    0.9778    2.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    0.8489    2.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179    0.4468    2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    0.3317    3.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    0.1824    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198    0.3247    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    0.7355    0.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2704    2.0499    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -0.3466    0.4788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9820   -1.3509    1.3975 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -0.9903   -0.8485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0419   -0.2356   -1.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655   -1.4836   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -0.3800   -1.2555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6071    0.3660   -2.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -0.8296   -1.0829 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3374   -1.5759    0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -1.4605   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -0.9176   -3.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.7470   -2.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -3.3317   -0.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    1.3341   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -0.3059    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050   -0.0590   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    1.2481   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.2057    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    1.9569    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    1.6117   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -0.9863    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.0550    3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    1.5022    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    1.0769    3.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982    2.9052    2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    1.0406    4.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579   -0.1260    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    0.0962   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    2.6064    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    2.6747    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    2.0136   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -1.9394   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -0.7994   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -1.8791   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -2.3285   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -0.3250   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    1.1219   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.9515   -2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -2.4355    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -2.6040   -2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -3.4715   -2.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -3.0253   -0.4550 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  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  1
 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  6
  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  1
  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  1
 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
6-b-Hydroxydexamethasone	Generator
6-Β-hydroxydexamethasone	Generator

Chemical Formula

C₂₂H₂₉FO₆

Average Molecular Weight

408.4605

Monoisotopic Molecular Weight

408.194816865

IUPAC Name

(1R,2S,8R,13R,14R,15S,17S)-1-fluoro-8,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

Traditional Name

(1R,2S,8R,13R,14R,15S,17S)-1-fluoro-8,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(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/t11-,13?,14?,16-,17+,19+,20+,21+,22+/m1/s1

InChI Key

RVBSTEHLLHXILB-NFERVAMVSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061022)

Organ

Kidney (HMDB: HMDB0061022)
Liver (HMDB: HMDB0061022)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061022)

Cellular substructure

Cytoplasm (HMDB: HMDB0061022)

Source

Endogenous

Endogenous (HMDB: HMDB0061022)

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
Water Solubility	0.24 g/L	ALOGPS
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	41.61 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]+	195.702	30932474
DeepCCS	[M-H]-	193.806	30932474
DeepCCS	[M-2H]-	227.046	30932474
DeepCCS	[M+Na]+	201.316	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-beta-hydroxydexamethasone	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	4220.2	Standard polar	33892256
6-beta-hydroxydexamethasone	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	3057.8	Standard non polar	33892256
6-beta-hydroxydexamethasone	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	3227.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-beta-hydroxydexamethasone,1TMS,isomer #1	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	3361.7	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,1TMS,isomer #2	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO	3350.7	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,1TMS,isomer #3	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO	3417.5	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,1TMS,isomer #4	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C	3415.3	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,1TMS,isomer #5	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C	3370.7	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TMS,isomer #1	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO	3259.9	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TMS,isomer #10	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3305.4	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TMS,isomer #2	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO	3334.7	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TMS,isomer #3	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C	3317.8	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TMS,isomer #4	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C	3247.5	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TMS,isomer #5	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO	3312.3	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TMS,isomer #6	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C	3308.3	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TMS,isomer #7	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C	3253.0	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TMS,isomer #8	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3402.1	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TMS,isomer #9	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3334.0	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TMS,isomer #1	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO	3235.9	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TMS,isomer #10	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3281.5	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TMS,isomer #2	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C	3219.5	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TMS,isomer #3	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C	3153.3	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TMS,isomer #4	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3311.6	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TMS,isomer #5	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3217.0	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TMS,isomer #6	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3185.4	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TMS,isomer #7	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3301.3	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TMS,isomer #8	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3216.7	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TMS,isomer #9	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3188.9	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,4TMS,isomer #1	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3226.4	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,4TMS,isomer #2	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3147.7	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,4TMS,isomer #3	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3099.6	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,4TMS,isomer #4	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3167.9	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,4TMS,isomer #5	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3166.8	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,5TMS,isomer #1	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3123.1	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,5TMS,isomer #1	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3413.7	Standard non polar	33892256
6-beta-hydroxydexamethasone,5TMS,isomer #1	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3460.5	Standard polar	33892256
6-beta-hydroxydexamethasone,1TBDMS,isomer #1	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	3574.0	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,1TBDMS,isomer #2	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO	3555.4	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,1TBDMS,isomer #3	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO	3635.8	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,1TBDMS,isomer #4	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C(C)(C)C	3650.6	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,1TBDMS,isomer #5	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C(C)(C)C	3585.9	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TBDMS,isomer #1	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO	3704.3	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TBDMS,isomer #10	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3757.9	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TBDMS,isomer #2	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO	3768.9	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TBDMS,isomer #3	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C(C)(C)C	3771.7	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TBDMS,isomer #4	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C(C)(C)C	3672.2	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TBDMS,isomer #5	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO	3750.4	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TBDMS,isomer #6	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C(C)(C)C	3760.1	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TBDMS,isomer #7	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C(C)(C)C	3669.4	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TBDMS,isomer #8	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	3853.9	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,2TBDMS,isomer #9	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	3769.0	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TBDMS,isomer #1	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO	3904.1	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TBDMS,isomer #10	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(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	3947.0	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TBDMS,isomer #2	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C(C)(C)C	3889.9	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TBDMS,isomer #3	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C(C)(C)C	3816.3	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TBDMS,isomer #4	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	3965.6	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TBDMS,isomer #5	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	3877.7	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TBDMS,isomer #6	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3843.3	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TBDMS,isomer #7	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	3959.6	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TBDMS,isomer #8	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	3874.9	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,3TBDMS,isomer #9	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3845.1	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,4TBDMS,isomer #1	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	4090.4	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,4TBDMS,isomer #2	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	3999.3	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,4TBDMS,isomer #3	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3953.8	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,4TBDMS,isomer #4	C[C@@H]1CC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(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	4034.3	Semi standard non polar	33892256
6-beta-hydroxydexamethasone,4TBDMS,isomer #5	C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(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	4033.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-hydroxydexamethasone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1912000000-044c639d22aecb6f5b3f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-hydroxydexamethasone GC-MS (4 TMS) - 70eV, Positive	splash10-001i-0332329000-2bdbec8cfd0e4eb83f62	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-hydroxydexamethasone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 6-beta-hydroxydexamethasone 10V, Positive-QTOF	splash10-052f-0009200000-ada7c6721733e6c4d192	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxydexamethasone 20V, Positive-QTOF	splash10-05gl-0009000000-c13fdcae1d5f8d2c0bb8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxydexamethasone 40V, Positive-QTOF	splash10-0a59-0159000000-0cdaf966dcb7975f0222	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxydexamethasone 10V, Negative-QTOF	splash10-0a4i-0008900000-b9daa5218e55ff4318dc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxydexamethasone 20V, Negative-QTOF	splash10-0a5j-1009100000-4aa6a8a83025b724003a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxydexamethasone 40V, Negative-QTOF	splash10-0a4i-6009000000-003d639138b612f65787	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxydexamethasone 10V, Negative-QTOF	splash10-004i-0009000000-5f2ff0b339986c4a611d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxydexamethasone 20V, Negative-QTOF	splash10-0a6s-0009000000-fe6682dcc4d0f073ebe2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxydexamethasone 40V, Negative-QTOF	splash10-0a4i-1912000000-d0bbfaa88c66e08b94a5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxydexamethasone 10V, Positive-QTOF	splash10-05g0-0009400000-9989c2fac98614d031d4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxydexamethasone 20V, Positive-QTOF	splash10-05i3-0569200000-509fb08f5bf74455aafe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxydexamethasone 40V, Positive-QTOF	splash10-03kc-1970000000-9befa1b23bd7b9bcc02a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

59662747

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770005

PDB ID

Not Available

ChEBI ID

180779

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 6-beta-hydroxydexamethasone (HMDB0061022)

MOL for HMDB0061022 (6-beta-hydroxydexamethasone)

3D MOL for HMDB0061022 (6-beta-hydroxydexamethasone)

3D SDF for HMDB0061022 (6-beta-hydroxydexamethasone)

3D-SDF for HMDB0061022 (6-beta-hydroxydexamethasone)

PDB for HMDB0061022 (6-beta-hydroxydexamethasone)

3D PDB for HMDB0061022 (6-beta-hydroxydexamethasone)

SMILES for HMDB0061022 (6-beta-hydroxydexamethasone)

INCHI for HMDB0061022 (6-beta-hydroxydexamethasone)

Structure for HMDB0061022 (6-beta-hydroxydexamethasone)

3D Structure for HMDB0061022 (6-beta-hydroxydexamethasone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra