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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 06:16:37 UTC

Update Date

2021-09-14 15:40:03 UTC

HMDB ID

HMDB0062779

Secondary Accession Numbers

HMDB62779

Metabolite Identification

Common Name

Cortisol 21-sulfate

Description

Cortisol 21-sulfate, also known as SS441 compound or F(K)S CPD, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Cortisol 21-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652303102017002D          

 34 37  0  0  1  0            999 V2000
    3.1508    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    1.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    0.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -0.0044    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072   -0.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    0.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447   -0.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8993    2.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0584   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4023   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
  5 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END

HMDB0062779
     RDKit          3D
Cortisol 21-sulfate
 60 63  0  0  0  0  0  0  0  0999 V2000
    1.9088    0.1608    1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627   -0.4047    0.0363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8010    0.5396   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    1.2492   -0.6593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2312    1.9563    0.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.2043   -0.3552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0267   -0.5062    0.8623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2236    1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.0964    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    0.4020    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972    0.5354    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483    1.0115   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8923    1.4933   -0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    0.9041   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    0.1988   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    0.7479   -0.2806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9436    2.2637   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -1.3279    0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454   -2.2880    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -2.4849    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -1.5146   -0.5109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4248   -2.1405   -1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.0618   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -1.2798   -2.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   -0.3956   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016   -0.2148   -1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967    0.5403   -0.5034 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.1809   -0.2196   -0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    0.8196    0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    2.0385   -1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    1.2101    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -0.3957    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    0.3231    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.0383   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    1.3394   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    1.9242   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    2.8356    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.5055   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    0.3018    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -1.6090    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -2.0021    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -0.4087    2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    0.7030    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509    0.2722    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    0.2607   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543    1.8567   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -0.8811   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    0.4049   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797    2.6775   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    2.4159   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395    2.8268    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.8547   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -1.9659    2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -3.2405    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -3.5546    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -2.3987    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -1.9565   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -1.0027    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.6350    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    1.8436   -2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  6
  5 37  1  0
  6 38  1  6
  7 39  1  1
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  6
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 25 58  1  0
 25 59  1  0
 30 60  1  0
M  END


  Mrv1652303102017002D          

 34 37  0  0  1  0            999 V2000
    3.1508    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    1.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    0.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -0.0044    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072   -0.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    0.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447   -0.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8993    2.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0584   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4023   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
  5 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062779

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)COS(O)(=O)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
JOVLCJDINAUYJW-VWUMJDOOSA-N

> <FORMULA>
C21H30O8S

> <MOLECULAR_WEIGHT>
442.52

> <EXACT_MASS>
442.1661391

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.17224708942948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethoxy}sulfonic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.2353479299673643

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.606899616968494

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.626167896113274

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846864237103005

> <JCHEM_POLAR_SURFACE_AREA>
138.20000000000002

> <JCHEM_REFRACTIVITY>
107.39179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062779
     RDKit          3D
Cortisol 21-sulfate
 60 63  0  0  0  0  0  0  0  0999 V2000
    1.9088    0.1608    1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627   -0.4047    0.0363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8010    0.5396   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    1.2492   -0.6593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2312    1.9563    0.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.2043   -0.3552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0267   -0.5062    0.8623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2236    1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.0964    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    0.4020    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972    0.5354    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483    1.0115   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8923    1.4933   -0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    0.9041   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    0.1988   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    0.7479   -0.2806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9436    2.2637   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -1.3279    0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454   -2.2880    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -2.4849    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -1.5146   -0.5109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4248   -2.1405   -1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.0618   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -1.2798   -2.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   -0.3956   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016   -0.2148   -1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967    0.5403   -0.5034 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.1809   -0.2196   -0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    0.8196    0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    2.0385   -1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    1.2101    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -0.3957    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    0.3231    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.0383   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    1.3394   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    1.9242   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    2.8356    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.5055   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    0.3018    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -1.6090    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -2.0021    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -0.4087    2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    0.7030    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509    0.2722    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    0.2607   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543    1.8567   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -0.8811   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    0.4049   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797    2.6775   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    2.4159   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395    2.8268    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.8547   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -1.9659    2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -3.2405    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -3.5546    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -2.3987    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -1.9565   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -1.0027    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.6350    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    1.8436   -2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  6
  5 37  1  0
  6 38  1  6
  7 39  1  1
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  6
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 25 58  1  0
 25 59  1  0
 30 60  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  H   UNK     0       5.881   1.583   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.826   3.340   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.453   2.075   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.976   3.524   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.445   0.898   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.961   1.169   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0      13.954  -0.008   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0      14.947  -1.186   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      15.131   0.984   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      12.777  -1.001   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.397   1.854   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       5.412   4.209   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       3.842  -0.136   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       6.351  -1.043   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.811  -0.678   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15   23                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   15                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    5    2   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23   33                                             
CONECT   22   21                                                            
CONECT   23   21    2   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   21   27   34                                             
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0062779
HETATM    1  C1  UNL     1       1.909   0.161   1.238  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.263  -0.405   0.036  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.801   0.540  -1.004  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.487   1.249  -0.659  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.231   1.956   0.517  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.575   0.204  -0.355  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.027  -0.506   0.862  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.065  -1.224   1.684  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.993  -0.096   2.169  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.688   0.402   0.939  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.997   0.535   0.929  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.748   1.011  -0.224  1.00  0.00           C  
HETATM   13  O2  UNL     1      -6.892   1.493  -0.116  1.00  0.00           O  
HETATM   14  C12 UNL     1      -5.101   0.904  -1.552  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.765   0.199  -1.452  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.928   0.748  -0.281  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.944   2.264  -0.522  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.081  -1.328   0.395  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.745  -2.288   1.304  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.111  -2.485   0.616  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.149  -1.515  -0.511  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.425  -2.141  -1.571  1.00  0.00           O  
HETATM   23  C20 UNL     1       3.434  -1.062  -0.991  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.645  -1.280  -2.214  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.532  -0.396  -0.299  1.00  0.00           C  
HETATM   26  O5  UNL     1       5.602  -0.215  -1.215  1.00  0.00           O  
HETATM   27  S1  UNL     1       6.897   0.540  -0.503  1.00  0.00           S  
HETATM   28  O6  UNL     1       8.181  -0.220  -0.720  1.00  0.00           O  
HETATM   29  O7  UNL     1       6.703   0.820   0.949  1.00  0.00           O  
HETATM   30  O8  UNL     1       7.098   2.038  -1.279  1.00  0.00           O  
HETATM   31  H1  UNL     1       2.242   1.210   0.979  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.811  -0.396   1.503  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.244   0.323   2.118  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.719   0.038  -1.986  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.578   1.339  -1.125  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.745   1.924  -1.465  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.169   2.836   0.362  1.00  0.00           H  
HETATM   38  H8  UNL     1      -1.484  -0.506  -1.234  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.654   0.302   1.543  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.572  -1.609   2.576  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.604  -2.002   1.152  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.673  -0.409   2.946  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.322   0.703   2.541  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.551   0.272   1.843  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.749   0.261  -2.186  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.954   1.857  -2.059  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.915  -0.881  -1.370  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.179   0.405  -2.362  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.980   2.677  -0.422  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.703   2.416  -1.600  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.339   2.827   0.180  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.172  -1.855  -0.552  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.856  -1.966   2.340  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.176  -3.241   1.297  1.00  0.00           H  
HETATM   55  H25 UNL     1       2.154  -3.555   0.254  1.00  0.00           H  
HETATM   56  H26 UNL     1       2.863  -2.399   1.387  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.855  -1.957  -2.432  1.00  0.00           H  
HETATM   58  H28 UNL     1       4.897  -1.003   0.556  1.00  0.00           H  
HETATM   59  H29 UNL     1       4.337   0.635   0.058  1.00  0.00           H  
HETATM   60  H30 UNL     1       7.563   1.844  -2.116  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   18   21
CONECT    3    4   34   35
CONECT    4    5    6   36
CONECT    5   37
CONECT    6    7   16   38
CONECT    7    8   18   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   11   16
CONECT   11   12   44
CONECT   12   13   13   14
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17
CONECT   17   49   50   51
CONECT   18   19   52
CONECT   19   20   53   54
CONECT   20   21   55   56
CONECT   21   22   23
CONECT   22   57
CONECT   23   24   24   25
CONECT   25   26   58   59
CONECT   26   27
CONECT   27   28   28   29   29
CONECT   27   30
CONECT   30   60
END

HMDB0062779
     RDKit          3D
Cortisol 21-sulfate
 60 63  0  0  0  0  0  0  0  0999 V2000
    1.9088    0.1608    1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627   -0.4047    0.0363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8010    0.5396   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    1.2492   -0.6593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2312    1.9563    0.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.2043   -0.3552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0267   -0.5062    0.8623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2236    1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.0964    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    0.4020    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972    0.5354    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483    1.0115   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8923    1.4933   -0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    0.9041   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    0.1988   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    0.7479   -0.2806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9436    2.2637   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -1.3279    0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454   -2.2880    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -2.4849    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -1.5146   -0.5109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4248   -2.1405   -1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.0618   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -1.2798   -2.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   -0.3956   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016   -0.2148   -1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967    0.5403   -0.5034 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.1809   -0.2196   -0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    0.8196    0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    2.0385   -1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    1.2101    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -0.3957    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    0.3231    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.0383   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    1.3394   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    1.9242   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    2.8356    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.5055   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    0.3018    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -1.6090    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -2.0021    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -0.4087    2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    0.7030    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509    0.2722    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    0.2607   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543    1.8567   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -0.8811   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    0.4049   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797    2.6775   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    2.4159   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395    2.8268    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.8547   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -1.9659    2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -3.2405    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -3.5546    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -2.3987    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -1.9565   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -1.0027    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.6350    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    1.8436   -2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  6
  5 37  1  0
  6 38  1  6
  7 39  1  1
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  6
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 25 58  1  0
 25 59  1  0
 30 60  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(11beta)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione	ChEBI
11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfate	ChEBI
Cortisol-21-sulfate	ChEBI
(11b)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione	Generator
(11b)-11,17-Dihydroxy-21-(sulphooxy)pregn-4-ene-3,20-dione	Generator
(11beta)-11,17-Dihydroxy-21-(sulphooxy)pregn-4-ene-3,20-dione	Generator
(11Β)-11,17-dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione	Generator
(11Β)-11,17-dihydroxy-21-(sulphooxy)pregn-4-ene-3,20-dione	Generator
11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfuric acid	Generator
11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulphate	Generator
11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulphuric acid	Generator
Cortisol-21-sulfuric acid	Generator
Cortisol-21-sulphate	Generator
Cortisol-21-sulphuric acid	Generator
Cortisol 21-sulfuric acid	Generator
Cortisol 21-sulphate	Generator
Cortisol 21-sulphuric acid	Generator
SS441 Compound	MeSH
Cortisol 21-sulfate, 4-(14)C-labeled	MeSH
4-Pregnen-11,17,21-triol-3,20-dione 21-sulfate	MeSH
Cortisol sulfate	MeSH
F(K)S CPD	MeSH
Cortisol 21-sulfate, 1,2-T2-labeled	MeSH

Chemical Formula

C₂₁H₃₀O₈S

Average Molecular Weight

442.52

Monoisotopic Molecular Weight

442.1661391

IUPAC Name

{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethoxy}sulfonic acid

Traditional Name

2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethoxysulfonic acid

CAS Registry Number

1253-43-6

SMILES

[H][C@@]12CC[C@](O)(C(=O)COS(O)(=O)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1

InChI Key

JOVLCJDINAUYJW-VWUMJDOOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Progestogin-skeleton
Sulfated steroid skeleton
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
Delta-4-steroid
Cyclohexenone
Sulfate-ester
Sulfuric acid monoester
Alkyl sulfate
Sulfuric acid ester
Tertiary alcohol
Alpha-hydroxy ketone
Cyclic alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Cyclic ketone
Ketone
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

steroid sulfate (CHEBI:16473 )
3-oxo steroid (CHEBI:16473 )
11beta-hydroxy steroid (CHEBI:16473 )
17alpha-hydroxy steroid (CHEBI:16473 )
20-oxo steroid (CHEBI:16473 )
cortisol ester (CHEBI:16473 )
Sulfates (LMST05020020 )

Ontology

Not Available

Urine (HMDB: HMDB0062779)

Tissue substructure

Hepatic tissue (HMDB: HMDB0062779)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0062779)

Source

Endogenous

Endogenous (HMDB: HMDB0062779)

Animal

Animal (HMDB: HMDB0062779)

Exogenous

Food

Food (HMDB: HMDB0062779)

Animal origin

Bovine

Swine

Wild boar (FooDB: FOOD00307)
Domestic pig (FooDB: FOOD00536)

Poultry

Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)

Venison

Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)
Deer (FooDB: FOOD00524)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Caprae

Domestic goat (FooDB: FOOD00529)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0062779)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0062779)

Cellular process

Cell signaling (HMDB: HMDB0062779)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0062779)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0062779)

Molecular messenger

Signaling molecule (HMDB: HMDB0062779)

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	0.34 g/l	ALOGPS
LogP	-0.18	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.18	ALOGPS
logP	-0.24	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.39 m³·mol⁻¹	ChemAxon
Polarizability	45.17 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]+	201.813	31661259
DarkChem	[M-H]-	193.886	31661259
DeepCCS	[M-2H]-	232.552	30932474
DeepCCS	[M+Na]+	207.027	30932474
AllCCS	[M+H]+	201.7	32859911
AllCCS	[M+H-H2O]+	199.6	32859911
AllCCS	[M+NH4]+	203.5	32859911
AllCCS	[M+Na]+	204.0	32859911
AllCCS	[M-H]-	201.2	32859911
AllCCS	[M+Na-2H]-	202.1	32859911
AllCCS	[M+HCOO]-	203.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cortisol 21-sulfate	[H][C@@]12CC[C@](O)(C(=O)COS(O)(=O)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	5013.5	Standard polar	33892256
Cortisol 21-sulfate	[H][C@@]12CC[C@](O)(C(=O)COS(O)(=O)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3202.0	Standard non polar	33892256
Cortisol 21-sulfate	[H][C@@]12CC[C@](O)(C(=O)COS(O)(=O)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3941.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cortisol 21-sulfate,1TMS,isomer #1	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O	3798.3	Semi standard non polar	33892256
Cortisol 21-sulfate,1TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O	3676.3	Semi standard non polar	33892256
Cortisol 21-sulfate,1TMS,isomer #3	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O[Si](C)(C)C	3814.7	Semi standard non polar	33892256
Cortisol 21-sulfate,1TMS,isomer #4	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O)O[Si](C)(C)C	3772.6	Semi standard non polar	33892256
Cortisol 21-sulfate,1TMS,isomer #5	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O	3719.4	Semi standard non polar	33892256
Cortisol 21-sulfate,2TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O	3702.5	Semi standard non polar	33892256
Cortisol 21-sulfate,2TMS,isomer #10	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O)O[Si](C)(C)C	3704.0	Semi standard non polar	33892256
Cortisol 21-sulfate,2TMS,isomer #2	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C	3867.6	Semi standard non polar	33892256
Cortisol 21-sulfate,2TMS,isomer #3	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O	3767.6	Semi standard non polar	33892256
Cortisol 21-sulfate,2TMS,isomer #4	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C	3793.5	Semi standard non polar	33892256
Cortisol 21-sulfate,2TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O[Si](C)(C)C	3733.8	Semi standard non polar	33892256
Cortisol 21-sulfate,2TMS,isomer #6	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O	3618.2	Semi standard non polar	33892256
Cortisol 21-sulfate,2TMS,isomer #7	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O)O[Si](C)(C)C	3647.0	Semi standard non polar	33892256
Cortisol 21-sulfate,2TMS,isomer #8	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O[Si](C)(C)C	3779.3	Semi standard non polar	33892256
Cortisol 21-sulfate,2TMS,isomer #9	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3780.5	Semi standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C	3772.2	Semi standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C	4036.7	Standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C	4356.4	Standard polar	33892256
Cortisol 21-sulfate,3TMS,isomer #10	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3685.1	Semi standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #10	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3962.6	Standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #10	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4498.5	Standard polar	33892256
Cortisol 21-sulfate,3TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O	3618.6	Semi standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O	3947.1	Standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O	4488.8	Standard polar	33892256
Cortisol 21-sulfate,3TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C	3643.2	Semi standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C	3848.2	Standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C	4488.7	Standard polar	33892256
Cortisol 21-sulfate,3TMS,isomer #4	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C	3793.9	Semi standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #4	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C	4034.7	Standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #4	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C	4414.9	Standard polar	33892256
Cortisol 21-sulfate,3TMS,isomer #5	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3786.4	Semi standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #5	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4039.2	Standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #5	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4379.3	Standard polar	33892256
Cortisol 21-sulfate,3TMS,isomer #6	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C	3721.4	Semi standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #6	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C	3857.8	Standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #6	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C	4554.1	Standard polar	33892256
Cortisol 21-sulfate,3TMS,isomer #7	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O[Si](C)(C)C	3641.9	Semi standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #7	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O[Si](C)(C)C	3981.1	Standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #7	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O[Si](C)(C)C	4453.2	Standard polar	33892256
Cortisol 21-sulfate,3TMS,isomer #8	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3630.0	Semi standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #8	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3976.5	Standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #8	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4434.7	Standard polar	33892256
Cortisol 21-sulfate,3TMS,isomer #9	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O)O[Si](C)(C)C	3561.8	Semi standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #9	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O)O[Si](C)(C)C	3811.5	Standard non polar	33892256
Cortisol 21-sulfate,3TMS,isomer #9	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O)O[Si](C)(C)C	4595.2	Standard polar	33892256
Cortisol 21-sulfate,4TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C	3678.1	Semi standard non polar	33892256
Cortisol 21-sulfate,4TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C	4094.6	Standard non polar	33892256
Cortisol 21-sulfate,4TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C	4277.8	Standard polar	33892256
Cortisol 21-sulfate,4TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3642.5	Semi standard non polar	33892256
Cortisol 21-sulfate,4TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4042.1	Standard non polar	33892256
Cortisol 21-sulfate,4TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4254.4	Standard polar	33892256
Cortisol 21-sulfate,4TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C	3577.6	Semi standard non polar	33892256
Cortisol 21-sulfate,4TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C	3859.8	Standard non polar	33892256
Cortisol 21-sulfate,4TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O)O[Si](C)(C)C	4404.2	Standard polar	33892256
Cortisol 21-sulfate,4TMS,isomer #4	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3681.7	Semi standard non polar	33892256
Cortisol 21-sulfate,4TMS,isomer #4	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4049.5	Standard non polar	33892256
Cortisol 21-sulfate,4TMS,isomer #4	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4334.2	Standard polar	33892256
Cortisol 21-sulfate,4TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3542.8	Semi standard non polar	33892256
Cortisol 21-sulfate,4TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3992.2	Standard non polar	33892256
Cortisol 21-sulfate,4TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4384.5	Standard polar	33892256
Cortisol 21-sulfate,5TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3556.9	Semi standard non polar	33892256
Cortisol 21-sulfate,5TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4053.3	Standard non polar	33892256
Cortisol 21-sulfate,5TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4186.4	Standard polar	33892256
Cortisol 21-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]1(C(=O)COS(=O)(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4042.4	Semi standard non polar	33892256
Cortisol 21-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(=O)COS(=O)(=O)O)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	3919.3	Semi standard non polar	33892256
Cortisol 21-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4026.5	Semi standard non polar	33892256
Cortisol 21-sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4013.0	Semi standard non polar	33892256
Cortisol 21-sulfate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)COS(=O)(=O)O)[C@@]3(C)C[C@H](O)[C@@H]12	3977.0	Semi standard non polar	33892256
Cortisol 21-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)COS(=O)(=O)O)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	4192.3	Semi standard non polar	33892256
Cortisol 21-sulfate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	4197.0	Semi standard non polar	33892256
Cortisol 21-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@]1(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4324.5	Semi standard non polar	33892256
Cortisol 21-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4269.2	Semi standard non polar	33892256
Cortisol 21-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O)[C@@]3(C)C[C@H](O)[C@@H]12	4257.0	Semi standard non polar	33892256
Cortisol 21-sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	4179.3	Semi standard non polar	33892256
Cortisol 21-sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4115.1	Semi standard non polar	33892256
Cortisol 21-sulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)COS(=O)(=O)O)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4091.3	Semi standard non polar	33892256
Cortisol 21-sulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4227.0	Semi standard non polar	33892256
Cortisol 21-sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	4229.4	Semi standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	4422.3	Semi standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	4835.0	Standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	4479.8	Standard polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	4382.2	Semi standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	4693.5	Standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	4679.0	Standard polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4343.1	Semi standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4631.9	Standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4614.7	Standard polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4313.9	Semi standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4706.3	Standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4623.3	Standard polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4459.8	Semi standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4795.6	Standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4527.6	Standard polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	4459.1	Semi standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	4803.5	Standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	4562.4	Standard polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	4441.2	Semi standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	4603.2	Standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	4706.2	Standard polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4288.6	Semi standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4736.0	Standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4590.4	Standard polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4279.8	Semi standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4762.9	Standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4608.7	Standard polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4254.0	Semi standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4572.1	Standard non polar	33892256
Cortisol 21-sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4756.1	Standard polar	33892256
Cortisol 21-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4477.7	Semi standard non polar	33892256
Cortisol 21-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	5021.8	Standard non polar	33892256
Cortisol 21-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4390.9	Standard polar	33892256
Cortisol 21-sulfate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4493.2	Semi standard non polar	33892256
Cortisol 21-sulfate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	5105.7	Standard non polar	33892256
Cortisol 21-sulfate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4423.5	Standard polar	33892256
Cortisol 21-sulfate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4417.2	Semi standard non polar	33892256
Cortisol 21-sulfate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4857.0	Standard non polar	33892256
Cortisol 21-sulfate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4545.1	Standard polar	33892256
Cortisol 21-sulfate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	4569.6	Semi standard non polar	33892256
Cortisol 21-sulfate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	5011.3	Standard non polar	33892256
Cortisol 21-sulfate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C(C)(C)C)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	4495.6	Standard polar	33892256
Cortisol 21-sulfate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4388.4	Semi standard non polar	33892256
Cortisol 21-sulfate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4967.0	Standard non polar	33892256
Cortisol 21-sulfate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O)(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4554.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-08g3-0961300000-e96bf3f1fb1363a19c2c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-00di-2514790000-3c40ab2fd82fe64add1b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-sulfate 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 - Cortisol 21-sulfate 10V, Positive-QTOF	splash10-004l-0014900000-12b201f815e4993e33f7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-sulfate 20V, Positive-QTOF	splash10-01t9-2657900000-5f2a106cbd5c0e5b9abb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-sulfate 40V, Positive-QTOF	splash10-0a4i-0491100000-5108e522c4fa3bbd16dc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-sulfate 10V, Negative-QTOF	splash10-0006-0003900000-c0b83607edf6173a75ca	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-sulfate 20V, Negative-QTOF	splash10-0f77-3229200000-454e879cf26e0f5058ec	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-sulfate 40V, Negative-QTOF	splash10-0un9-9157000000-31cd5073e4e4e45c7736	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-sulfate 10V, Positive-QTOF	splash10-002f-0004900000-78f5679f5fa753327745	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-sulfate 20V, Positive-QTOF	splash10-03fs-0945100000-756e74e898fb9583d809	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-sulfate 40V, Positive-QTOF	splash10-03dl-5890000000-fac12eee8440adf675e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-sulfate 10V, Negative-QTOF	splash10-0006-0001900000-47e8a557d08342f365e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-sulfate 20V, Negative-QTOF	splash10-0002-9223100000-57fc20fa1f254701732e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-sulfate 40V, Negative-QTOF	splash10-0002-9010000000-a3c8033e013a9d0e2437	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB034853

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102172

PDB ID

Not Available

ChEBI ID

16473

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 Cortisol 21-sulfate (HMDB0062779)

MOL for HMDB0062779 (Cortisol 21-sulfate)

3D MOL for HMDB0062779 (Cortisol 21-sulfate)

3D SDF for HMDB0062779 (Cortisol 21-sulfate)

3D-SDF for HMDB0062779 (Cortisol 21-sulfate)

PDB for HMDB0062779 (Cortisol 21-sulfate)

3D PDB for HMDB0062779 (Cortisol 21-sulfate)

SMILES for HMDB0062779 (Cortisol 21-sulfate)

INCHI for HMDB0062779 (Cortisol 21-sulfate)

Structure for HMDB0062779 (Cortisol 21-sulfate)

3D Structure for HMDB0062779 (Cortisol 21-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra