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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:29:31 UTC

Update Date

2021-09-26 23:01:56 UTC

HMDB ID

HMDB0250467

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cortisol 21-mesylate

Description

Cortisol 21-mesylate belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review a significant number of articles have been published on Cortisol 21-mesylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cortisol 21-mesylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cortisol 21-mesylate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112109292D          

 30 33  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -1.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -2.4161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -3.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -2.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  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
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
 15 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END

HMDB0250467
     RDKit          3D
Cortisol 21-mesylate
 62 65  0  0  0  0  0  0  0  0999 V2000
   -3.8923   -0.0204   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658   -0.2677   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -1.6315    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330   -1.6571    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7427   -0.5650    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7081   -0.7298    2.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    0.6785    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    0.8311    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    2.1552    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684    2.0863    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    1.1503   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -0.2457   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -0.9913    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -2.3508    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928   -0.4884    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    0.3391    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920    1.3568    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.0910   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    0.4286   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -0.8384   -1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -0.5384   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -1.7291    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.1607   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.2105   -1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -0.4257   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099    0.3249   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8552   -0.5169    0.0011 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.3156    0.4852   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100   -1.7233   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5632   -0.9399    1.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348    0.3476   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    0.6848   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -0.9893   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -2.1586    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -2.2759   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9700   -1.5855   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086   -2.6163    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062    1.5127    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    2.7381    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    2.7252   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    3.1007    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    1.8377    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    1.5831   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -0.7862   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -0.9681    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -2.4953   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -1.3782    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    0.0449    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979    1.6294    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    0.9466    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    2.3132    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.1487   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    1.0649   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    0.3031   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -1.7450   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -1.0118   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -1.5639    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -1.4241   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646   -0.5997    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    1.0861    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2887    1.0895   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868   -0.1972   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  2  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  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  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 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  0
 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
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END

  Mrv1652309112109292D          

 30 33  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -1.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -2.4161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -3.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -2.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  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
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
 15 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250467

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)COS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O7S/c1-20-8-6-14(23)10-13(20)4-5-15-16-7-9-22(26,18(25)12-29-30(3,27)28)21(16,2)11-17(24)19(15)20/h10,15-17,19,24,26H,4-9,11-12H2,1-3H3

> <INCHI_KEY>
AFMXNPUMXZCVGU-UHFFFAOYSA-N

> <FORMULA>
C22H32O7S

> <MOLECULAR_WEIGHT>
440.55

> <EXACT_MASS>
440.186874544

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.164336267839246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl methanesulfonate

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.211330657

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.610738426973676

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.60227846027066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468642370828166

> <JCHEM_POLAR_SURFACE_AREA>
117.97000000000001

> <JCHEM_REFRACTIVITY>
110.15249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl methanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250467
     RDKit          3D
Cortisol 21-mesylate
 62 65  0  0  0  0  0  0  0  0999 V2000
   -3.8923   -0.0204   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658   -0.2677   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -1.6315    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330   -1.6571    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7427   -0.5650    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7081   -0.7298    2.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    0.6785    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    0.8311    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    2.1552    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684    2.0863    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    1.1503   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -0.2457   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -0.9913    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -2.3508    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928   -0.4884    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    0.3391    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920    1.3568    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.0910   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    0.4286   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -0.8384   -1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -0.5384   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -1.7291    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.1607   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.2105   -1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -0.4257   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099    0.3249   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8552   -0.5169    0.0011 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.3156    0.4852   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100   -1.7233   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5632   -0.9399    1.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348    0.3476   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    0.6848   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -0.9893   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -2.1586    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -2.2759   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9700   -1.5855   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086   -2.6163    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062    1.5127    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    2.7381    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    2.7252   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    3.1007    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    1.8377    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    1.5831   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -0.7862   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -0.9681    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -2.4953   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -1.3782    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    0.0449    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979    1.6294    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    0.9466    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    2.3132    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.1487   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    1.0649   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    0.3031   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -1.7450   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -1.0118   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -1.5639    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -1.4241   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646   -0.5997    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    1.0861    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2887    1.0895   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868   -0.1972   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  2  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  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  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 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  0
 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
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.503  -0.859   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.277   0.073   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.308  -2.387   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.112  -2.982   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      -0.307  -4.510   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      -0.501  -6.038   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.834  -4.315   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.221  -4.705   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.697  -1.787   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19   29                                             
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20   28                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   19                                                            
CONECT   29   15                                                            
CONECT   30   13                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0250467
HETATM    1  C1  UNL     1      -3.892  -0.020  -1.635  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.366  -0.268  -0.211  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.865  -1.632   0.147  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.333  -1.657   0.481  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.743  -0.565   1.371  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.708  -0.730   2.143  1.00  0.00           O  
HETATM    7  C6  UNL     1      -5.004   0.679   1.322  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.914   0.831   0.602  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.256   2.155   0.634  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.768   2.086   0.691  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.304   1.150  -0.389  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.835  -0.246  -0.228  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.207  -0.991   0.884  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.062  -2.351   0.516  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.093  -0.488   1.392  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.902   0.339   0.481  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.692   1.357   1.319  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.179   1.091  -0.561  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.460   0.429  -1.900  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.187  -0.838  -1.612  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.865  -0.538  -0.291  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.111  -1.729   0.389  1.00  0.00           O  
HETATM   23  C20 UNL     1       3.127   0.161  -0.604  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.079   1.211  -1.193  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.394  -0.426  -0.198  1.00  0.00           C  
HETATM   26  O5  UNL     1       5.510   0.325  -0.552  1.00  0.00           O  
HETATM   27  S1  UNL     1       6.855  -0.517   0.001  1.00  0.00           S  
HETATM   28  C22 UNL     1       8.316   0.485  -0.046  1.00  0.00           C  
HETATM   29  O6  UNL     1       7.010  -1.723  -0.897  1.00  0.00           O  
HETATM   30  O7  UNL     1       6.563  -0.940   1.414  1.00  0.00           O  
HETATM   31  H1  UNL     1      -4.935   0.348  -1.590  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.305   0.685  -2.205  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.885  -0.989  -2.210  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.344  -2.159   0.939  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.752  -2.276  -0.776  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.970  -1.586  -0.443  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.609  -2.616   0.966  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.406   1.513   1.930  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.594   2.738   1.518  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.518   2.725  -0.304  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.376   3.101   0.423  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.456   1.838   1.696  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.700   1.583  -1.349  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.570  -0.786  -1.187  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.926  -0.968   1.756  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.384  -2.495  -0.418  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.731  -1.378   1.687  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.026   0.045   2.385  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.098   1.629   2.240  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.647   0.947   1.656  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.818   2.313   0.762  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.540   2.149  -0.656  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.138   1.065  -2.538  1.00  0.00           H  
HETATM   54  H24 UNL     1      -0.461   0.303  -2.508  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.589  -1.745  -1.599  1.00  0.00           H  
HETATM   56  H26 UNL     1       1.999  -1.012  -2.378  1.00  0.00           H  
HETATM   57  H27 UNL     1       2.691  -1.564   1.164  1.00  0.00           H  
HETATM   58  H28 UNL     1       4.525  -1.424  -0.705  1.00  0.00           H  
HETATM   59  H29 UNL     1       4.465  -0.600   0.895  1.00  0.00           H  
HETATM   60  H30 UNL     1       8.416   1.086   0.864  1.00  0.00           H  
HETATM   61  H31 UNL     1       8.289   1.090  -0.978  1.00  0.00           H  
HETATM   62  H32 UNL     1       9.187  -0.197  -0.134  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    8   12
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    6    7
CONECT    7    8    8   38
CONECT    8    9
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   18   43
CONECT   12   13   44
CONECT   13   14   15   45
CONECT   14   46
CONECT   15   16   47   48
CONECT   16   17   18   21
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   29   29   30
CONECT   27   30
CONECT   28   60   61   62
END

HMDB0250467
     RDKit          3D
Cortisol 21-mesylate
 62 65  0  0  0  0  0  0  0  0999 V2000
   -3.8923   -0.0204   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658   -0.2677   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -1.6315    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330   -1.6571    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7427   -0.5650    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7081   -0.7298    2.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    0.6785    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    0.8311    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    2.1552    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684    2.0863    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    1.1503   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -0.2457   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -0.9913    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -2.3508    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928   -0.4884    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    0.3391    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920    1.3568    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.0910   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    0.4286   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -0.8384   -1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -0.5384   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -1.7291    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.1607   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.2105   -1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -0.4257   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099    0.3249   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8552   -0.5169    0.0011 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.3156    0.4852   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100   -1.7233   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5632   -0.9399    1.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348    0.3476   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    0.6848   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -0.9893   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -2.1586    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -2.2759   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9700   -1.5855   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086   -2.6163    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062    1.5127    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    2.7381    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    2.7252   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    3.1007    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    1.8377    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    1.5831   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -0.7862   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -0.9681    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -2.4953   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -1.3782    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    0.0449    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979    1.6294    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    0.9466    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    2.3132    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.1487   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    1.0649   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    0.3031   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -1.7450   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -1.0118   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -1.5639    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -1.4241   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646   -0.5997    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    1.0861    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2887    1.0895   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868   -0.1972   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  2  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  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  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 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  0
 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
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cortisol 21-mesylic acid	Generator

Chemical Formula

C₂₂H₃₂O₇S

Average Molecular Weight

440.55

Monoisotopic Molecular Weight

440.186874544

IUPAC Name

2-{14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl methanesulfonate

Traditional Name

2-{14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl methanesulfonate

CAS Registry Number

Not Available

SMILES

CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)COS(C)(=O)=O

InChI Identifier

InChI=1S/C22H32O7S/c1-20-8-6-14(23)10-13(20)4-5-15-16-7-9-22(26,18(25)12-29-30(3,27)28)21(16,2)11-17(24)19(15)20/h10,15-17,19,24,26H,4-9,11-12H2,1-3H3

InChI Key

AFMXNPUMXZCVGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
Oxosteroid
Hydroxysteroid
3-oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Cyclohexenone
Organosulfonic acid ester
Sulfonic acid ester
Tertiary alcohol
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Methanesulfonate
Cyclic alcohol
Alpha-hydroxy ketone
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
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 (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.75	ALOGPS
logP	1.21	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.6	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.15 m³·mol⁻¹	ChemAxon
Polarizability	46.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	234.12	30932474
DeepCCS	[M+Na]+	209.348	30932474
AllCCS	[M+H]+	202.9	32859911
AllCCS	[M+H-H2O]+	200.9	32859911
AllCCS	[M+NH4]+	204.8	32859911
AllCCS	[M+Na]+	205.3	32859911
AllCCS	[M-H]-	202.1	32859911
AllCCS	[M+Na-2H]-	203.2	32859911
AllCCS	[M+HCOO]-	204.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cortisol 21-mesylate	CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)COS(C)(=O)=O	5236.2	Standard polar	33892256
Cortisol 21-mesylate	CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)COS(C)(=O)=O	2996.9	Standard non polar	33892256
Cortisol 21-mesylate	CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)COS(C)(=O)=O	3757.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cortisol 21-mesylate,3TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)COS(C)(=O)=O	3684.6	Semi standard non polar	33892256
Cortisol 21-mesylate,3TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)COS(C)(=O)=O	3964.2	Standard non polar	33892256
Cortisol 21-mesylate,3TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)COS(C)(=O)=O	4162.8	Standard polar	33892256
Cortisol 21-mesylate,3TMS,isomer #2	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C	3706.7	Semi standard non polar	33892256
Cortisol 21-mesylate,3TMS,isomer #2	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C	3820.1	Standard non polar	33892256
Cortisol 21-mesylate,3TMS,isomer #2	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C	4169.7	Standard polar	33892256
Cortisol 21-mesylate,3TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=COS(C)(=O)=O)O[Si](C)(C)C	3624.0	Semi standard non polar	33892256
Cortisol 21-mesylate,3TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=COS(C)(=O)=O)O[Si](C)(C)C	3872.2	Standard non polar	33892256
Cortisol 21-mesylate,3TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=COS(C)(=O)=O)O[Si](C)(C)C	4300.5	Standard polar	33892256
Cortisol 21-mesylate,3TMS,isomer #4	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O)CC2(C)C1CCC2(O[Si](C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C	3720.4	Semi standard non polar	33892256
Cortisol 21-mesylate,3TMS,isomer #4	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O)CC2(C)C1CCC2(O[Si](C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C	3939.0	Standard non polar	33892256
Cortisol 21-mesylate,3TMS,isomer #4	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O)CC2(C)C1CCC2(O[Si](C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C	4264.9	Standard polar	33892256
Cortisol 21-mesylate,4TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C	3591.7	Semi standard non polar	33892256
Cortisol 21-mesylate,4TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C	3922.0	Standard non polar	33892256
Cortisol 21-mesylate,4TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C	4091.7	Standard polar	33892256
Cortisol 21-mesylate,3TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=O)COS(C)(=O)=O	4395.2	Semi standard non polar	33892256
Cortisol 21-mesylate,3TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=O)COS(C)(=O)=O	4717.2	Standard non polar	33892256
Cortisol 21-mesylate,3TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=O)COS(C)(=O)=O	4318.3	Standard polar	33892256
Cortisol 21-mesylate,3TBDMS,isomer #2	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C	4404.5	Semi standard non polar	33892256
Cortisol 21-mesylate,3TBDMS,isomer #2	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C	4602.4	Standard non polar	33892256
Cortisol 21-mesylate,3TBDMS,isomer #2	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C	4334.5	Standard polar	33892256
Cortisol 21-mesylate,3TBDMS,isomer #3	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C	4304.5	Semi standard non polar	33892256
Cortisol 21-mesylate,3TBDMS,isomer #3	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C	4620.0	Standard non polar	33892256
Cortisol 21-mesylate,3TBDMS,isomer #3	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C	4482.4	Standard polar	33892256
Cortisol 21-mesylate,3TBDMS,isomer #4	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C	4414.2	Semi standard non polar	33892256
Cortisol 21-mesylate,3TBDMS,isomer #4	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C	4671.9	Standard non polar	33892256
Cortisol 21-mesylate,3TBDMS,isomer #4	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C	4427.2	Standard polar	33892256
Cortisol 21-mesylate,4TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C	4422.3	Semi standard non polar	33892256
Cortisol 21-mesylate,4TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C	4895.9	Standard non polar	33892256
Cortisol 21-mesylate,4TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C	4277.4	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-mesylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1961300000-36e94f063fe68e7aeb99	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortisol 21-mesylate GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-mesylate 10V, Positive-QTOF	splash10-0006-0001900000-aad80fb5322a8a70b721	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-mesylate 20V, Positive-QTOF	splash10-044r-1946400000-61eae28074165f3190aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-mesylate 40V, Positive-QTOF	splash10-03fr-9870000000-5ea9367f19621b58bb63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-mesylate 10V, Negative-QTOF	splash10-004r-0009500000-6f6f58736edb62c6d3cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-mesylate 20V, Negative-QTOF	splash10-002f-9105200000-65df2d1e5524a6d5fb00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortisol 21-mesylate 40V, Negative-QTOF	splash10-004l-9010100000-5f1f3e39470aecf5db5a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11305333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12881369

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cortisol 21-mesylate (HMDB0250467)

MOL for HMDB0250467 (Cortisol 21-mesylate)

3D MOL for HMDB0250467 (Cortisol 21-mesylate)

3D SDF for HMDB0250467 (Cortisol 21-mesylate)

3D-SDF for HMDB0250467 (Cortisol 21-mesylate)

PDB for HMDB0250467 (Cortisol 21-mesylate)

3D PDB for HMDB0250467 (Cortisol 21-mesylate)

SMILES for HMDB0250467 (Cortisol 21-mesylate)

INCHI for HMDB0250467 (Cortisol 21-mesylate)

Structure for HMDB0250467 (Cortisol 21-mesylate)

3D Structure for HMDB0250467 (Cortisol 21-mesylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra