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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:13:49 UTC

Update Date

2021-09-14 15:39:08 UTC

HMDB ID

HMDB0061033

Secondary Accession Numbers

HMDB61033

Metabolite Identification

Common Name

6-beta-hydrocortisol

Description

6-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

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

  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

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

  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

$$$$

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-b-Hydrocortisol	Generator
6-Β-hydrocortisol	Generator

Chemical Formula

C₂₁H₃₀O₆

Average Molecular Weight

378.4593

Monoisotopic Molecular Weight

378.204238692

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 Number

Not 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 Key

GNFTWPCIRXSCQF-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
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 Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061033)

Organ

Kidney (HMDB: HMDB0061033)
Liver (HMDB: HMDB0061033)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061033)

Cellular substructure

Cytoplasm (HMDB: HMDB0061033)

Source

Endogenous

Endogenous (HMDB: HMDB0061033)

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	1.72 g/L	ALOGPS
logP	0.76	ALOGPS
logP	0.044	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-2.8	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	98.92 m³·mol⁻¹	ChemAxon
Polarizability	40.42 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
DarkChem	[M+H]+	188.058	31661259
DarkChem	[M-H]-	181.988	31661259
DeepCCS	[M-2H]-	224.92	30932474
DeepCCS	[M+Na]+	200.344	30932474
AllCCS	[M+H]+	192.0	32859911
AllCCS	[M+H-H2O]+	189.5	32859911
AllCCS	[M+NH4]+	194.3	32859911
AllCCS	[M+Na]+	195.0	32859911
AllCCS	[M-H]-	194.6	32859911
AllCCS	[M+Na-2H]-	195.1	32859911
AllCCS	[M+HCOO]-	195.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
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	3425.3	Standard polar	33892256
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	3103.1	Standard non polar	33892256
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	3494.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-beta-hydrocortisol,1TMS,isomer #1	C[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	3406.7	Semi standard non polar	33892256
6-beta-hydrocortisol,1TMS,isomer #2	C[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	3417.6	Semi standard non polar	33892256
6-beta-hydrocortisol,1TMS,isomer #3	C[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	3448.2	Semi standard non polar	33892256
6-beta-hydrocortisol,1TMS,isomer #4	C[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)C	3447.8	Semi standard non polar	33892256
6-beta-hydrocortisol,1TMS,isomer #5	C[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	3414.2	Semi standard non polar	33892256
6-beta-hydrocortisol,1TMS,isomer #6	C[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)C	3406.1	Semi standard non polar	33892256
6-beta-hydrocortisol,2TMS,isomer #1	C[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	3301.0	Semi standard non polar	33892256
6-beta-hydrocortisol,2TMS,isomer #10	C[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)C	3450.3	Semi standard non polar	33892256
6-beta-hydrocortisol,2TMS,isomer #11	C[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	3375.2	Semi standard non polar	33892256
6-beta-hydrocortisol,2TMS,isomer #12	C[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)C	3357.9	Semi standard non polar	33892256
6-beta-hydrocortisol,2TMS,isomer #13	C[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)C	3370.4	Semi standard non polar	33892256
6-beta-hydrocortisol,2TMS,isomer #14	C[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)C	3357.1	Semi standard non polar	33892256
6-beta-hydrocortisol,2TMS,isomer #15	C[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)C	3311.8	Semi standard non polar	33892256
6-beta-hydrocortisol,2TMS,isomer #2	C[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	3337.0	Semi standard non polar	33892256
6-beta-hydrocortisol,2TMS,isomer #3	C[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)C	3351.8	Semi standard non polar	33892256
6-beta-hydrocortisol,2TMS,isomer #4	C[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	3301.6	Semi standard non polar	33892256
6-beta-hydrocortisol,2TMS,isomer #5	C[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)C	3264.3	Semi standard non polar	33892256
6-beta-hydrocortisol,2TMS,isomer #6	C[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	3351.5	Semi standard non polar	33892256
6-beta-hydrocortisol,2TMS,isomer #7	C[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)C	3358.6	Semi standard non polar	33892256
6-beta-hydrocortisol,2TMS,isomer #8	C[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	3317.4	Semi standard non polar	33892256
6-beta-hydrocortisol,2TMS,isomer #9	C[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)C	3266.8	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #1	C[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	3255.6	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #10	C[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)C	3153.0	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #11	C[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)C	3343.8	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #12	C[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	3266.7	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #13	C[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)C	3222.3	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #14	C[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)C	3245.9	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #15	C[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)C	3206.1	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #16	C[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)C	3161.7	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #17	C[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)C	3352.4	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #18	C[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)C	3324.1	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #19	C[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)C	3263.2	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #2	C[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)C	3262.2	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #20	C[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)C	3251.3	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #3	C[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	3200.1	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #4	C[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)C	3149.7	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #5	C[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)C	3332.8	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #6	C[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	3236.0	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #7	C[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)C	3214.7	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #8	C[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)C	3230.2	Semi standard non polar	33892256
6-beta-hydrocortisol,3TMS,isomer #9	C[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)C	3212.7	Semi standard non polar	33892256
6-beta-hydrocortisol,4TMS,isomer #1	C[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)C	3264.8	Semi standard non polar	33892256
6-beta-hydrocortisol,4TMS,isomer #10	C[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)C	3108.1	Semi standard non polar	33892256
6-beta-hydrocortisol,4TMS,isomer #11	C[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)C	3237.0	Semi standard non polar	33892256
6-beta-hydrocortisol,4TMS,isomer #12	C[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)C	3197.2	Semi standard non polar	33892256
6-beta-hydrocortisol,4TMS,isomer #13	C[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)C	3144.7	Semi standard non polar	33892256
6-beta-hydrocortisol,4TMS,isomer #14	C[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)C	3122.9	Semi standard non polar	33892256
6-beta-hydrocortisol,4TMS,isomer #15	C[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)C	3216.8	Semi standard non polar	33892256
6-beta-hydrocortisol,4TMS,isomer #2	C[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	3201.6	Semi standard non polar	33892256
6-beta-hydrocortisol,4TMS,isomer #3	C[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)C	3145.9	Semi standard non polar	33892256
6-beta-hydrocortisol,4TMS,isomer #4	C[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)C	3179.9	Semi standard non polar	33892256
6-beta-hydrocortisol,4TMS,isomer #5	C[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)C	3125.1	Semi standard non polar	33892256
6-beta-hydrocortisol,4TMS,isomer #6	C[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)C	3082.3	Semi standard non polar	33892256
6-beta-hydrocortisol,4TMS,isomer #7	C[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)C	3220.6	Semi standard non polar	33892256
6-beta-hydrocortisol,4TMS,isomer #8	C[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)C	3184.8	Semi standard non polar	33892256
6-beta-hydrocortisol,4TMS,isomer #9	C[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)C	3134.1	Semi standard non polar	33892256
6-beta-hydrocortisol,5TMS,isomer #1	C[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)C	3201.9	Semi standard non polar	33892256
6-beta-hydrocortisol,5TMS,isomer #1	C[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)C	3234.0	Standard non polar	33892256
6-beta-hydrocortisol,5TMS,isomer #1	C[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)C	3514.1	Standard polar	33892256
6-beta-hydrocortisol,5TMS,isomer #2	C[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)C	3150.1	Semi standard non polar	33892256
6-beta-hydrocortisol,5TMS,isomer #2	C[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)C	3224.5	Standard non polar	33892256
6-beta-hydrocortisol,5TMS,isomer #2	C[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)C	3539.9	Standard polar	33892256
6-beta-hydrocortisol,5TMS,isomer #3	C[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)C	3116.2	Semi standard non polar	33892256
6-beta-hydrocortisol,5TMS,isomer #3	C[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)C	3166.6	Standard non polar	33892256
6-beta-hydrocortisol,5TMS,isomer #3	C[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)C	3602.9	Standard polar	33892256
6-beta-hydrocortisol,5TMS,isomer #4	C[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)C	3071.9	Semi standard non polar	33892256
6-beta-hydrocortisol,5TMS,isomer #4	C[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)C	3222.9	Standard non polar	33892256
6-beta-hydrocortisol,5TMS,isomer #4	C[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)C	3702.4	Standard polar	33892256
6-beta-hydrocortisol,5TMS,isomer #5	C[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)C	3117.7	Semi standard non polar	33892256
6-beta-hydrocortisol,5TMS,isomer #5	C[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)C	3328.7	Standard non polar	33892256
6-beta-hydrocortisol,5TMS,isomer #5	C[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)C	3690.2	Standard polar	33892256
6-beta-hydrocortisol,5TMS,isomer #6	C[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)C	3130.8	Semi standard non polar	33892256
6-beta-hydrocortisol,5TMS,isomer #6	C[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)C	3298.3	Standard non polar	33892256
6-beta-hydrocortisol,5TMS,isomer #6	C[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)C	3649.5	Standard polar	33892256
6-beta-hydrocortisol,6TMS,isomer #1	C[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)C	3105.0	Semi standard non polar	33892256
6-beta-hydrocortisol,6TMS,isomer #1	C[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)C	3191.2	Standard non polar	33892256
6-beta-hydrocortisol,6TMS,isomer #1	C[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)C	3522.6	Standard polar	33892256
6-beta-hydrocortisol,1TBDMS,isomer #1	CC(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)C21	3641.8	Semi standard non polar	33892256
6-beta-hydrocortisol,1TBDMS,isomer #2	CC(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=C12	3641.9	Semi standard non polar	33892256
6-beta-hydrocortisol,1TBDMS,isomer #3	CC(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@@]21C	3685.0	Semi standard non polar	33892256
6-beta-hydrocortisol,1TBDMS,isomer #4	CC(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@@]21C	3705.3	Semi standard non polar	33892256
6-beta-hydrocortisol,1TBDMS,isomer #5	CC(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)C12	3667.6	Semi standard non polar	33892256
6-beta-hydrocortisol,1TBDMS,isomer #6	CC(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@@]21C	3628.6	Semi standard non polar	33892256
6-beta-hydrocortisol,2TBDMS,isomer #1	CC(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)C21	3797.2	Semi standard non polar	33892256
6-beta-hydrocortisol,2TBDMS,isomer #10	CC(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@@]21C	3937.4	Semi standard non polar	33892256
6-beta-hydrocortisol,2TBDMS,isomer #11	CC(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@@]21C	3825.5	Semi standard non polar	33892256
6-beta-hydrocortisol,2TBDMS,isomer #12	CC(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)C12	3854.5	Semi standard non polar	33892256
6-beta-hydrocortisol,2TBDMS,isomer #13	CC(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@@]21C	3827.0	Semi standard non polar	33892256
6-beta-hydrocortisol,2TBDMS,isomer #14	CC(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@@]21C	3859.6	Semi standard non polar	33892256
6-beta-hydrocortisol,2TBDMS,isomer #15	CC(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)C12	3770.1	Semi standard non polar	33892256
6-beta-hydrocortisol,2TBDMS,isomer #2	CC(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@@]21C	3832.8	Semi standard non polar	33892256
6-beta-hydrocortisol,2TBDMS,isomer #3	CC(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)C21	3747.5	Semi standard non polar	33892256
6-beta-hydrocortisol,2TBDMS,isomer #4	CC(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@@]21C	3704.5	Semi standard non polar	33892256
6-beta-hydrocortisol,2TBDMS,isomer #5	CC(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)C12	3778.2	Semi standard non polar	33892256
6-beta-hydrocortisol,2TBDMS,isomer #6	CC(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=C12	3799.2	Semi standard non polar	33892256
6-beta-hydrocortisol,2TBDMS,isomer #7	CC(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@@]21C	3832.9	Semi standard non polar	33892256
6-beta-hydrocortisol,2TBDMS,isomer #8	CC(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@@]21C	3712.1	Semi standard non polar	33892256
6-beta-hydrocortisol,2TBDMS,isomer #9	CC(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)C12	3783.7	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #1	CC(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@@]21C	4027.2	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #10	CC(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)C12	3842.0	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #11	CC(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@@]21C	4029.4	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #12	CC(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@@]21C	3903.0	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #13	CC(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)C12	3934.9	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #14	CC(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@@]21C	3888.9	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #15	CC(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@@]21C	3941.8	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #16	CC(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)C12	3858.1	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #17	CC(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@@]21C	4014.8	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #18	CC(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@@]21C	4057.8	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #19	CC(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)C12	3951.3	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #2	CC(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)C21	3905.8	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #20	CC(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@@]21C	3944.0	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #3	CC(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@@]21C	3903.6	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #4	CC(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)C12	3934.2	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #5	CC(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@@]21C	3926.7	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #6	CC(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@@]21C	3891.7	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #7	CC(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@@]21C	3929.1	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #8	CC(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@@]21C	3823.6	Semi standard non polar	33892256
6-beta-hydrocortisol,3TBDMS,isomer #9	CC(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)C12	3876.0	Semi standard non polar	33892256
6-beta-hydrocortisol,4TBDMS,isomer #1	CC(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@@]21C	4105.8	Semi standard non polar	33892256
6-beta-hydrocortisol,4TBDMS,isomer #10	CC(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)C12	3933.0	Semi standard non polar	33892256
6-beta-hydrocortisol,4TBDMS,isomer #11	CC(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@@]21C	4080.2	Semi standard non polar	33892256
6-beta-hydrocortisol,4TBDMS,isomer #12	CC(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@@]21C	4091.8	Semi standard non polar	33892256
6-beta-hydrocortisol,4TBDMS,isomer #13	CC(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)C12	4010.5	Semi standard non polar	33892256
6-beta-hydrocortisol,4TBDMS,isomer #14	CC(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@@]21C	3988.9	Semi standard non polar	33892256
6-beta-hydrocortisol,4TBDMS,isomer #15	CC(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@@]21C	4097.3	Semi standard non polar	33892256
6-beta-hydrocortisol,4TBDMS,isomer #2	CC(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@@]21C	4076.2	Semi standard non polar	33892256
6-beta-hydrocortisol,4TBDMS,isomer #3	CC(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@@]21C	4079.4	Semi standard non polar	33892256
6-beta-hydrocortisol,4TBDMS,isomer #4	CC(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@@]21C	4016.1	Semi standard non polar	33892256
6-beta-hydrocortisol,4TBDMS,isomer #5	CC(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)C12	4017.6	Semi standard non polar	33892256
6-beta-hydrocortisol,4TBDMS,isomer #6	CC(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)C12	3992.7	Semi standard non polar	33892256
6-beta-hydrocortisol,4TBDMS,isomer #7	CC(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@@]21C	3996.3	Semi standard non polar	33892256
6-beta-hydrocortisol,4TBDMS,isomer #8	CC(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@@]21C	4007.5	Semi standard non polar	33892256
6-beta-hydrocortisol,4TBDMS,isomer #9	CC(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@@]21C	3968.4	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-hydrocortisol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-2948000000-102d0613f9ca56ccce29	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-hydrocortisol GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-1210379000-2cc43c3cd2dfe02e5949	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-hydrocortisol 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-hydrocortisol 10V, Positive-QTOF	splash10-03dl-0009000000-17ac35ee60229988832e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 20V, Positive-QTOF	splash10-0gvo-0029000000-fdf69d06fec4683a2068	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 40V, Positive-QTOF	splash10-0pi0-0395000000-17757fc27e80ebd8dd25	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 10V, Negative-QTOF	splash10-004i-0009000000-e137988bf73b5be7e85b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 20V, Negative-QTOF	splash10-0ar0-1009000000-fec19e1c25369105333e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 40V, Negative-QTOF	splash10-0a4i-8049000000-70c40f6a3d248107db5d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 10V, Negative-QTOF	splash10-0002-0009000000-b8b0915c3d364cf2e00d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 20V, Negative-QTOF	splash10-002b-0009000000-355790fb371440e6b3a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 40V, Negative-QTOF	splash10-0fri-1039000000-9d5398873b69f9d86cac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 10V, Positive-QTOF	splash10-004i-0009000000-879bebc6c465f2450315	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 20V, Positive-QTOF	splash10-03fr-0319000000-5c7565dd380028a53d03	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydrocortisol 40V, Positive-QTOF	splash10-004j-2191000000-e8cee7672a118227f048	2021-09-24	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

8266598

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10091061

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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-hydrocortisol (HMDB0061033)

MOL for HMDB0061033 (6-beta-hydrocortisol)

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

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

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

PDB for HMDB0061033 (6-beta-hydrocortisol)

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

SMILES for HMDB0061033 (6-beta-hydrocortisol)

INCHI for HMDB0061033 (6-beta-hydrocortisol)

Structure for HMDB0061033 (6-beta-hydrocortisol)

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra