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Showing metabocard for 6-beta-hydrocortisol (HMDB0061033)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-09 16:13:49 UTC
Update Date2021-09-14 15:39:08 UTC
HMDB IDHMDB0061033
Secondary Accession Numbers
  • HMDB61033
Metabolite Identification
Common Name6-beta-hydrocortisol
Description6-beta-hydrocortisol is a metabolite of hydrocortisone. Cortisol, known more formally as hydrocortisone, is a steroid hormone, more specifically a glucocorticoid, produced by the zona fasciculata of the adrenal cortex. It is released in response to stress and a low level of blood glucocorticoids. Its primary functions are to increase blood sugar through gluconeogenesis; suppress the immune system; and aid in fat, protein and carbohydrate metabolism. It also decreases bone formation. Various synthetic forms of cortisol are used to treat a variety of diseases. (Wikipedia)
Structure
Data?1563866137
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061033 (6-beta-hydrocortisol)


  Mrv0541 07091309132D          

 27 30  0  0  0  0            999 V2000
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5134    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    3.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  1  0  0  0
 19  5  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  1  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21  6  1  0  0  0  0
 21 17  1  1  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  2  0  0  0  0
 15 24  1  1  0  0  0
 16 25  1  1  0  0  0
 26 17  2  0  0  0  0
 21 27  1  6  0  0  0
M  END
Download

3D MOL for HMDB0061033 (6-beta-hydrocortisol)

HMDB0061033
     RDKit          3D
6-beta-hydrocortisol
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.2843   -0.6193   -1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -0.6126   -0.4653 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9664   -1.8008   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -1.7130   -0.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7679   -2.0059   -1.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -0.4039    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    0.7185   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982    2.0805   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    2.0768    0.8652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4829    3.3530    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    1.0192    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    1.2344    1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475    0.2393    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3341    0.5014    1.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709   -1.1082    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -1.3609    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -0.2300   -0.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9584   -0.0978   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7101   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    0.9317    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -0.0399    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554   -0.6414    0.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4935   -1.9563    0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    0.2103   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548    1.3916   -0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -0.3292   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037    0.6697   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -1.0003   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942    0.3992   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -1.2702   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -2.6777   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -2.0567    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -2.5100    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -1.2721   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507   -0.3991    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    0.6043   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    2.5703   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    2.7843    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    1.9349    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    3.9131    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    2.1491    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659   -1.8487    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458   -1.1596   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -2.3130    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -1.4072    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    0.4083   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    0.5572   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -1.0930   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    1.5150   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    1.9581    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    0.7579    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827    0.4981    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -0.7758    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -2.2073   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714   -1.1452   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375   -0.6606    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    1.5295   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 19  2  1  0
 22  2  1  0
 17  6  1  0
 17 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  1
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  1
 10 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
M  END
Download

3D SDF for HMDB0061033 (6-beta-hydrocortisol)


  Mrv0541 07091309132D          

 27 30  0  0  0  0            999 V2000
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5134    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    3.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  1  0  0  0
 19  5  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  1  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21  6  1  0  0  0  0
 21 17  1  1  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  2  0  0  0  0
 15 24  1  1  0  0  0
 16 25  1  1  0  0  0
 26 17  2  0  0  0  0
 21 27  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061033

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(=O)CC[C@]34C)C1CC[C@]2(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12?,13?,15-,16+,18?,19+,20+,21+/m1/s1

> <INCHI_KEY>
GNFTWPCIRXSCQF-ZWJNAVLBSA-N

> <FORMULA>
C21H30O6

> <MOLECULAR_WEIGHT>
378.4593

> <EXACT_MASS>
378.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.41543213040094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,8R,14R,15S,17S)-8,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.04435536766666627

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.787601257081523

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.579996691043437

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846980333290799

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
98.91549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,8R,14R,15S,17S)-8,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061033 (6-beta-hydrocortisol)

HMDB0061033
     RDKit          3D
6-beta-hydrocortisol
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.2843   -0.6193   -1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -0.6126   -0.4653 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9664   -1.8008   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -1.7130   -0.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7679   -2.0059   -1.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -0.4039    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    0.7185   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982    2.0805   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    2.0768    0.8652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4829    3.3530    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    1.0192    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    1.2344    1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475    0.2393    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3341    0.5014    1.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709   -1.1082    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -1.3609    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -0.2300   -0.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9584   -0.0978   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7101   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    0.9317    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -0.0399    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554   -0.6414    0.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4935   -1.9563    0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    0.2103   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548    1.3916   -0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -0.3292   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037    0.6697   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -1.0003   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942    0.3992   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -1.2702   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -2.6777   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -2.0567    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -2.5100    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -1.2721   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507   -0.3991    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    0.6043   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    2.5703   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    2.7843    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    1.9349    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    3.9131    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    2.1491    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659   -1.8487    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458   -1.1596   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -2.3130    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -1.4072    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    0.4083   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    0.5572   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -1.0930   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    1.5150   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    1.9581    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    0.7579    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827    0.4981    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -0.7758    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -2.2073   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714   -1.1452   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375   -0.6606    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    1.5295   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 19  2  1  0
 22  2  1  0
 17  6  1  0
 17 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  1
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  1
 10 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
M  END
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PDB for HMDB0061033 (6-beta-hydrocortisol)

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       4.897   1.123   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.176   2.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.183   1.538   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.692   2.444   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.474   6.646   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.706   0.089   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.556   0.273   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3    5   11                                                       
CONECT    4    6   13                                                       
CONECT    5    3   19                                                       
CONECT    6    4   21                                                       
CONECT    7   11   14                                                       
CONECT    8   12   15                                                       
CONECT    9   16   20                                                       
CONECT   10   17   22                                                       
CONECT   11    3    7   23                                                  
CONECT   12    8   13   18                                                  
CONECT   13    4   12   20                                                  
CONECT   14    7   15   19                                                  
CONECT   15    8   14   24                                                  
CONECT   16    9   18   25                                                  
CONECT   17   10   21   26                                                  
CONECT   18   12   16   19                                                  
CONECT   19    1    5   14   18                                             
CONECT   20    2    9   13   21                                             
CONECT   21    6   17   20   27                                             
CONECT   22   10                                                            
CONECT   23   11                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   21                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END
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3D PDB for HMDB0061033 (6-beta-hydrocortisol)

COMPND    HMDB0061033
HETATM    1  C1  UNL     1       2.284  -0.619  -1.898  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.797  -0.613  -0.465  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.966  -1.801  -0.124  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.488  -1.713  -0.403  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.768  -2.006  -1.705  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.036  -0.404   0.086  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.250   0.718  -0.487  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.798   2.080  -0.186  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.875   2.077   0.865  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.483   3.353   0.812  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.889   1.019   0.621  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.120   1.234   1.050  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.147   0.239   0.840  1.00  0.00           C  
HETATM   14  O3  UNL     1      -6.334   0.501   1.072  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.771  -1.108   0.341  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.276  -1.361   0.546  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.495  -0.230  -0.087  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.958  -0.098  -1.508  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.208   0.710  -0.118  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.504   0.932   1.307  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.602  -0.040   1.683  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.055  -0.641   0.396  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.494  -1.956   0.578  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.144   0.210  -0.168  1.00  0.00           C  
HETATM   25  O5  UNL     1       3.955   1.392  -0.385  1.00  0.00           O  
HETATM   26  C21 UNL     1       5.489  -0.329  -0.487  1.00  0.00           C  
HETATM   27  O6  UNL     1       6.304   0.670  -0.996  1.00  0.00           O  
HETATM   28  H1  UNL     1       1.565  -1.000  -2.616  1.00  0.00           H  
HETATM   29  H2  UNL     1       2.594   0.399  -2.198  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.202  -1.270  -1.997  1.00  0.00           H  
HETATM   31  H4  UNL     1       1.378  -2.678  -0.684  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.102  -2.057   0.957  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.990  -2.510   0.225  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.799  -1.272  -2.331  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.851  -0.399   1.202  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.275   0.604  -1.609  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.252   2.570  -1.096  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.008   2.784   0.147  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.411   1.935   1.844  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.178   3.913   1.566  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.417   2.149   1.570  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.366  -1.849   0.890  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.046  -1.160  -0.723  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.049  -2.313   0.051  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.129  -1.407   1.647  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.969   0.408  -1.461  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.337   0.557  -2.130  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.158  -1.093  -1.932  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.671   1.515  -0.734  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.883   1.958   1.500  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.673   0.758   2.010  1.00  0.00           H  
HETATM   52  H25 UNL     1       3.483   0.498   2.131  1.00  0.00           H  
HETATM   53  H26 UNL     1       2.287  -0.776   2.442  1.00  0.00           H  
HETATM   54  H27 UNL     1       4.057  -2.207  -0.194  1.00  0.00           H  
HETATM   55  H28 UNL     1       5.471  -1.145  -1.230  1.00  0.00           H  
HETATM   56  H29 UNL     1       5.938  -0.661   0.470  1.00  0.00           H  
HETATM   57  H30 UNL     1       5.817   1.530  -1.151  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   19   22
CONECT    3    4   31   32
CONECT    4    5    6   33
CONECT    5   34
CONECT    6    7   17   35
CONECT    7    8   19   36
CONECT    8    9   37   38
CONECT    9   10   11   39
CONECT   10   40
CONECT   11   12   12   17
CONECT   12   13   41
CONECT   13   14   14   15
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18
CONECT   18   46   47   48
CONECT   19   20   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   24
CONECT   23   54
CONECT   24   25   25   26
CONECT   26   27   55   56
CONECT   27   57
END
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SMILES for HMDB0061033 (6-beta-hydrocortisol)

C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(=O)CC[C@]34C)C1CC[C@]2(O)C(=O)CO
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INCHI for HMDB0061033 (6-beta-hydrocortisol)

InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12?,13?,15-,16+,18?,19+,20+,21+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-b-HydrocortisolGenerator
6-Β-hydrocortisolGenerator
Chemical FormulaC21H30O6
Average Molecular Weight378.4593
Monoisotopic Molecular Weight378.204238692
IUPAC Name(2R,8R,14R,15S,17S)-8,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
Traditional Name(2R,8R,14R,15S,17S)-8,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
CAS Registry NumberNot Available
SMILES
C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(=O)CC[C@]34C)C1CC[C@]2(O)C(=O)CO
InChI Identifier
InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12?,13?,15-,16+,18?,19+,20+,21+/m1/s1
InChI KeyGNFTWPCIRXSCQF-ZWJNAVLBSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassHydroxysteroids
Direct Parent21-hydroxysteroids
Alternative Parents
Substituents
  • Progestogin-skeleton
  • 21-hydroxysteroid
  • 20-oxosteroid
  • Pregnane-skeleton
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • 6-hydroxysteroid
  • Oxosteroid
  • 11-beta-hydroxysteroid
  • 11-hydroxysteroid
  • 17-hydroxysteroid
  • Delta-4-steroid
  • Cyclohexenone
  • Cyclic alcohol
  • Alpha-hydroxy ketone
  • Tertiary alcohol
  • Cyclic ketone
  • Ketone
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Carbonyl group
  • Primary alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.72 g/LALOGPS
logP0.76ALOGPS
logP0.044ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)12.58ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity98.92 m³·mol⁻¹ChemAxon
Polarizability40.42 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+188.05831661259
DarkChem[M-H]-181.98831661259
DeepCCS[M-2H]-224.9230932474
DeepCCS[M+Na]+200.34430932474
AllCCS[M+H]+192.032859911
AllCCS[M+H-H2O]+189.532859911
AllCCS[M+NH4]+194.332859911
AllCCS[M+Na]+195.032859911
AllCCS[M-H]-194.632859911
AllCCS[M+Na-2H]-195.132859911
AllCCS[M+HCOO]-195.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-beta-hydrocortisolC[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(=O)CC[C@]34C)C1CC[C@]2(O)C(=O)CO3425.3Standard polar33892256
6-beta-hydrocortisolC[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(=O)CC[C@]34C)C1CC[C@]2(O)C(=O)CO3103.1Standard non polar33892256
6-beta-hydrocortisolC[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(=O)CC[C@]34C)C1CC[C@]2(O)C(=O)CO3494.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-beta-hydrocortisol,1TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)CO3406.7Semi standard non polar33892256
6-beta-hydrocortisol,1TMS,isomer #2C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)CO3417.6Semi standard non polar33892256
6-beta-hydrocortisol,1TMS,isomer #3C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO3448.2Semi standard non polar33892256
6-beta-hydrocortisol,1TMS,isomer #4C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)CO[Si](C)(C)C3447.8Semi standard non polar33892256
6-beta-hydrocortisol,1TMS,isomer #5C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=O)CO3414.2Semi standard non polar33892256
6-beta-hydrocortisol,1TMS,isomer #6C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=CO)O[Si](C)(C)C3406.1Semi standard non polar33892256
6-beta-hydrocortisol,2TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)CO3301.0Semi standard non polar33892256
6-beta-hydrocortisol,2TMS,isomer #10C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3450.3Semi standard non polar33892256
6-beta-hydrocortisol,2TMS,isomer #11C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO3375.2Semi standard non polar33892256
6-beta-hydrocortisol,2TMS,isomer #12C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3357.9Semi standard non polar33892256
6-beta-hydrocortisol,2TMS,isomer #13C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=O)CO[Si](C)(C)C3370.4Semi standard non polar33892256
6-beta-hydrocortisol,2TMS,isomer #14C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3357.1Semi standard non polar33892256
6-beta-hydrocortisol,2TMS,isomer #15C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=CO)O[Si](C)(C)C3311.8Semi standard non polar33892256
6-beta-hydrocortisol,2TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO3337.0Semi standard non polar33892256
6-beta-hydrocortisol,2TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)CO[Si](C)(C)C3351.8Semi standard non polar33892256
6-beta-hydrocortisol,2TMS,isomer #4C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=O)CO3301.6Semi standard non polar33892256
6-beta-hydrocortisol,2TMS,isomer #5C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=CO)O[Si](C)(C)C3264.3Semi standard non polar33892256
6-beta-hydrocortisol,2TMS,isomer #6C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO3351.5Semi standard non polar33892256
6-beta-hydrocortisol,2TMS,isomer #7C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)CO[Si](C)(C)C3358.6Semi standard non polar33892256
6-beta-hydrocortisol,2TMS,isomer #8C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=O)CO3317.4Semi standard non polar33892256
6-beta-hydrocortisol,2TMS,isomer #9C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=CO)O[Si](C)(C)C3266.8Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO3255.6Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #10C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=CO)O[Si](C)(C)C3153.0Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #11C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3343.8Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #12C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO3266.7Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #13C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3222.3Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #14C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=O)CO[Si](C)(C)C3245.9Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #15C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3206.1Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #16C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=CO)O[Si](C)(C)C3161.7Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #17C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3352.4Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #18C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3324.1Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #19C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3263.2Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)CO[Si](C)(C)C3262.2Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #20C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3251.3Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=O)CO3200.1Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #4C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=CO)O[Si](C)(C)C3149.7Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #5C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3332.8Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #6C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO3236.0Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #7C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3214.7Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #8C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=O)CO[Si](C)(C)C3230.2Semi standard non polar33892256
6-beta-hydrocortisol,3TMS,isomer #9C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3212.7Semi standard non polar33892256
6-beta-hydrocortisol,4TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3264.8Semi standard non polar33892256
6-beta-hydrocortisol,4TMS,isomer #10C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3108.1Semi standard non polar33892256
6-beta-hydrocortisol,4TMS,isomer #11C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3237.0Semi standard non polar33892256
6-beta-hydrocortisol,4TMS,isomer #12C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3197.2Semi standard non polar33892256
6-beta-hydrocortisol,4TMS,isomer #13C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3144.7Semi standard non polar33892256
6-beta-hydrocortisol,4TMS,isomer #14C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3122.9Semi standard non polar33892256
6-beta-hydrocortisol,4TMS,isomer #15C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3216.8Semi standard non polar33892256
6-beta-hydrocortisol,4TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO3201.6Semi standard non polar33892256
6-beta-hydrocortisol,4TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3145.9Semi standard non polar33892256
6-beta-hydrocortisol,4TMS,isomer #4C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=O)CO[Si](C)(C)C3179.9Semi standard non polar33892256
6-beta-hydrocortisol,4TMS,isomer #5C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3125.1Semi standard non polar33892256
6-beta-hydrocortisol,4TMS,isomer #6C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=CO)O[Si](C)(C)C3082.3Semi standard non polar33892256
6-beta-hydrocortisol,4TMS,isomer #7C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3220.6Semi standard non polar33892256
6-beta-hydrocortisol,4TMS,isomer #8C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3184.8Semi standard non polar33892256
6-beta-hydrocortisol,4TMS,isomer #9C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3134.1Semi standard non polar33892256
6-beta-hydrocortisol,5TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3201.9Semi standard non polar33892256
6-beta-hydrocortisol,5TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3234.0Standard non polar33892256
6-beta-hydrocortisol,5TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C3514.1Standard polar33892256
6-beta-hydrocortisol,5TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3150.1Semi standard non polar33892256
6-beta-hydrocortisol,5TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3224.5Standard non polar33892256
6-beta-hydrocortisol,5TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3539.9Standard polar33892256
6-beta-hydrocortisol,5TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3116.2Semi standard non polar33892256
6-beta-hydrocortisol,5TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3166.6Standard non polar33892256
6-beta-hydrocortisol,5TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C3602.9Standard polar33892256
6-beta-hydrocortisol,5TMS,isomer #4C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3071.9Semi standard non polar33892256
6-beta-hydrocortisol,5TMS,isomer #4C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3222.9Standard non polar33892256
6-beta-hydrocortisol,5TMS,isomer #4C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C3702.4Standard polar33892256
6-beta-hydrocortisol,5TMS,isomer #5C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3117.7Semi standard non polar33892256
6-beta-hydrocortisol,5TMS,isomer #5C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3328.7Standard non polar33892256
6-beta-hydrocortisol,5TMS,isomer #5C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3690.2Standard polar33892256
6-beta-hydrocortisol,5TMS,isomer #6C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3130.8Semi standard non polar33892256
6-beta-hydrocortisol,5TMS,isomer #6C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3298.3Standard non polar33892256
6-beta-hydrocortisol,5TMS,isomer #6C[C@]12C[C@H](O)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3649.5Standard polar33892256
6-beta-hydrocortisol,6TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3105.0Semi standard non polar33892256
6-beta-hydrocortisol,6TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3191.2Standard non polar33892256
6-beta-hydrocortisol,6TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)C3C(C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C3522.6Standard polar33892256
6-beta-hydrocortisol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)C(CC[C@]2(O)C(=O)CO)C2C[C@@H](O)C3=CC(=O)CC[C@]3(C)C213641.8Semi standard non polar33892256
6-beta-hydrocortisol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1CC2C3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CCC(=O)C=C123641.9Semi standard non polar33892256
6-beta-hydrocortisol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@]1(C(=O)CO)CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C3685.0Semi standard non polar33892256
6-beta-hydrocortisol,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C3705.3Semi standard non polar33892256
6-beta-hydrocortisol,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)[C@H](O)CC1C3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)C123667.6Semi standard non polar33892256
6-beta-hydrocortisol,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C3628.6Semi standard non polar33892256
6-beta-hydrocortisol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)C(CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)C2C[C@@H](O)C3=CC(=O)CC[C@]3(C)C213797.2Semi standard non polar33892256
6-beta-hydrocortisol,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C3937.4Semi standard non polar33892256
6-beta-hydrocortisol,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C3825.5Semi standard non polar33892256
6-beta-hydrocortisol,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)[C@H](O)CC1C3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)[C@@]3(C)C[C@H](O)C123854.5Semi standard non polar33892256
6-beta-hydrocortisol,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C3827.0Semi standard non polar33892256
6-beta-hydrocortisol,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CCC2C3C[C@@H](O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3[C@@H](O)C[C@@]21C3859.6Semi standard non polar33892256
6-beta-hydrocortisol,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)[C@H](O)CC1C3CC[C@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)C123770.1Semi standard non polar33892256
6-beta-hydrocortisol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3832.8Semi standard non polar33892256
6-beta-hydrocortisol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)C(CC[C@]2(O)C(=O)CO)C2C[C@@H](O[Si](C)(C)C(C)(C)C)C3=CC(=O)CC[C@]3(C)C213747.5Semi standard non polar33892256
6-beta-hydrocortisol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3704.5Semi standard non polar33892256
6-beta-hydrocortisol,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)[C@H](O)CC1C3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)C123778.2Semi standard non polar33892256
6-beta-hydrocortisol,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1CC2C3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CCC(=O)C=C123799.2Semi standard non polar33892256
6-beta-hydrocortisol,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CCC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C3832.9Semi standard non polar33892256
6-beta-hydrocortisol,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CCC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C3712.1Semi standard non polar33892256
6-beta-hydrocortisol,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)[C@H](O[Si](C)(C)C(C)(C)C)CC1C3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)C123783.7Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4027.2Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)[C@H](O)CC1C3CC[C@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)C123842.0Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C4029.4Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C3903.0Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)[C@H](O[Si](C)(C)C(C)(C)C)CC1C3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)[C@@]3(C)C[C@H](O)C123934.9Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C3888.9Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CCC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3[C@@H](O)C[C@@]21C3941.8Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)[C@H](O[Si](C)(C)C(C)(C)C)CC1C3CC[C@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)C123858.1Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C4014.8Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@H](O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3[C@@H](O)C[C@@]21C4057.8Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)[C@H](O)CC1C3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)C123951.3Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)C(CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)C2C[C@@H](O[Si](C)(C)C(C)(C)C)C3=CC(=O)CC[C@]3(C)C213905.8Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@@H](O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3[C@@H](O)C[C@@]21C3944.0Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3903.6Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)[C@H](O)CC1C3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)C123934.2Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CCC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3926.7Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3891.7Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CCC2C3C[C@@H](O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3929.1Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CCC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3823.6Semi standard non polar33892256
6-beta-hydrocortisol,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)[C@H](O[Si](C)(C)C(C)(C)C)CC1C3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)C123876.0Semi standard non polar33892256
6-beta-hydrocortisol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4105.8Semi standard non polar33892256
6-beta-hydrocortisol,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)[C@H](O[Si](C)(C)C(C)(C)C)CC1C3CC[C@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)C123933.0Semi standard non polar33892256
6-beta-hydrocortisol,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C4080.2Semi standard non polar33892256
6-beta-hydrocortisol,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3[C@@H](O)C[C@@]21C4091.8Semi standard non polar33892256
6-beta-hydrocortisol,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)[C@H](O[Si](C)(C)C(C)(C)C)CC1C3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)C124010.5Semi standard non polar33892256
6-beta-hydrocortisol,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3[C@@H](O)C[C@@]21C3988.9Semi standard non polar33892256
6-beta-hydrocortisol,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@H](O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3[C@@H](O)C[C@@]21C4097.3Semi standard non polar33892256
6-beta-hydrocortisol,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4076.2Semi standard non polar33892256
6-beta-hydrocortisol,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@H](O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4079.4Semi standard non polar33892256
6-beta-hydrocortisol,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4016.1Semi standard non polar33892256
6-beta-hydrocortisol,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)[C@H](O[Si](C)(C)C(C)(C)C)CC1C3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)C124017.6Semi standard non polar33892256
6-beta-hydrocortisol,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)[C@H](O)CC1C3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)C123992.7Semi standard non polar33892256
6-beta-hydrocortisol,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3996.3Semi standard non polar33892256
6-beta-hydrocortisol,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CCC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C4007.5Semi standard non polar33892256
6-beta-hydrocortisol,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@@H](O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C3968.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-beta-hydrocortisol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p9-2948000000-102d0613f9ca56ccce292017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-beta-hydrocortisol GC-MS (4 TMS) - 70eV, Positivesplash10-0udi-1210379000-2cc43c3cd2dfe02e59492017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-beta-hydrocortisol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 10V, Positive-QTOFsplash10-03dl-0009000000-17ac35ee60229988832e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 20V, Positive-QTOFsplash10-0gvo-0029000000-fdf69d06fec4683a20682017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 40V, Positive-QTOFsplash10-0pi0-0395000000-17757fc27e80ebd8dd252017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 10V, Negative-QTOFsplash10-004i-0009000000-e137988bf73b5be7e85b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 20V, Negative-QTOFsplash10-0ar0-1009000000-fec19e1c25369105333e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 40V, Negative-QTOFsplash10-0a4i-8049000000-70c40f6a3d248107db5d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 10V, Negative-QTOFsplash10-0002-0009000000-b8b0915c3d364cf2e00d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 20V, Negative-QTOFsplash10-002b-0009000000-355790fb371440e6b3a12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 40V, Negative-QTOFsplash10-0fri-1039000000-9d5398873b69f9d86cac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 10V, Positive-QTOFsplash10-004i-0009000000-879bebc6c465f24503152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 20V, Positive-QTOFsplash10-03fr-0319000000-5c7565dd380028a53d032021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 40V, Positive-QTOFsplash10-004j-2191000000-e8cee7672a118227f0482021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10091061
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.