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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 15:12:39 UTC

Update Date

2022-03-07 02:49:18 UTC

HMDB ID

HMDB0003180

Secondary Accession Numbers

HMDB03180

Metabolite Identification

Common Name

Cortol

Description

Cortol belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Thus, cortol is considered to be a steroid. Based on a literature review very few articles have been published on Cortol.

Structure

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


  Mrv0541 02231219392D          

 30 33  0  0  1  0            999 V2000
   26.1198  -13.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5808  -14.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3729  -13.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5670  -14.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2611  -17.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1595  -14.2886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.9126  -14.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6655  -14.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5147  -15.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4911  -14.7724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7105  -15.0238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5308  -16.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2816  -15.0238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9772  -17.1323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2816  -15.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7105  -15.8488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9960  -16.2613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5241  -17.1262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9960  -14.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7524  -17.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9726  -15.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7661  -15.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9841  -16.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4911  -16.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0093  -17.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2684  -17.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8531  -15.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9833  -16.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5026  -16.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5267  -17.7863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2  7  1  0  0  0  0
 10  3  1  6  0  0  0
 13  4  1  1  0  0  0
 14  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
 11  8  1  1  0  0  0
 12  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  6  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 28  1  6  0  0  0
 17 25  1  0  0  0  0
 17 29  1  1  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 18 30  1  1  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0003180
     RDKit          3D
Cortol
 62 65  0  0  0  0  0  0  0  0999 V2000
   -2.5760    0.5036    2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.3594    0.5416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9958    1.5963   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834    1.5440   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624    0.3521   -0.7770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8539    0.6967   -1.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -0.5268   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -0.8211    0.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3812   -2.0810   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -1.7570   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -0.9551   -0.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9197    0.3880    0.1849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0241    0.9993    1.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1165    0.2452    2.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    1.0902    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -0.1373    0.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3991   -1.1818    1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -0.6556   -0.7481 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7688   -1.7531   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -1.0961   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    0.0892   -0.6281 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0707    1.2821   -1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    0.0233    0.0107 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4655    0.0683   -1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    1.2277    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    1.1027    1.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    1.4120    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -0.4266    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    0.6244    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    1.8120   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    2.4439    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214    2.4460   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325    1.7048    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6437   -0.2606   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356    0.9640   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349   -1.5002   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651   -0.0632   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -1.0694    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -2.4222    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -2.8270   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -1.1905   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -2.6702   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -1.4957    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.0135   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    2.0572    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.2214    2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    1.3414    1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    1.9371    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -1.7183    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -1.9434    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7263    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    0.1664   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -1.9486   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -2.6685   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   -1.8005   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -0.6714   -2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    1.1192   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8757    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    1.0157   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    2.1849    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    1.2676    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693    1.9435    1.6340 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
  5  6  1  0
  5  7  1  0
  7  8  1  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  1
 16 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  1  0
 23 25  1  0
 25 26  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  1
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  1
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  1
 12 44  1  6
 13 45  1  1
 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
 23 58  1  1
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
M  END


  Mrv0541 02231219392D          

 30 33  0  0  1  0            999 V2000
   26.1198  -13.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5808  -14.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3729  -13.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5670  -14.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2611  -17.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1595  -14.2886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.9126  -14.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6655  -14.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5147  -15.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4911  -14.7724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7105  -15.0238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5308  -16.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2816  -15.0238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9772  -17.1323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2816  -15.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7105  -15.8488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9960  -16.2613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5241  -17.1262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9960  -14.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7524  -17.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9726  -15.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7661  -15.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9841  -16.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4911  -16.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0093  -17.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2684  -17.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8531  -15.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9833  -16.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5026  -16.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5267  -17.7863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2  7  1  0  0  0  0
 10  3  1  6  0  0  0
 13  4  1  1  0  0  0
 14  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
 11  8  1  1  0  0  0
 12  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  6  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 28  1  6  0  0  0
 17 25  1  0  0  0  0
 17 29  1  1  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 18 30  1  1  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003180

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
FFPUNPBUZDTHJI-XPOJVAQCSA-N

> <FORMULA>
C21H36O5

> <MOLECULAR_WEIGHT>
368.5075

> <EXACT_MASS>
368.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.55364955607308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1S)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,14,17-triol

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.49832379366666757

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.223829479016217

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.989757808972378

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569566279074898

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
98.36809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cortol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003180
     RDKit          3D
Cortol
 62 65  0  0  0  0  0  0  0  0999 V2000
   -2.5760    0.5036    2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.3594    0.5416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9958    1.5963   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834    1.5440   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624    0.3521   -0.7770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8539    0.6967   -1.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -0.5268   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -0.8211    0.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3812   -2.0810   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -1.7570   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -0.9551   -0.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9197    0.3880    0.1849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0241    0.9993    1.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1165    0.2452    2.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    1.0902    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -0.1373    0.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3991   -1.1818    1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -0.6556   -0.7481 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7688   -1.7531   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -1.0961   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    0.0892   -0.6281 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0707    1.2821   -1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    0.0233    0.0107 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4655    0.0683   -1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    1.2277    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    1.1027    1.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    1.4120    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -0.4266    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    0.6244    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    1.8120   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    2.4439    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214    2.4460   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325    1.7048    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6437   -0.2606   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356    0.9640   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349   -1.5002   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651   -0.0632   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -1.0694    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -2.4222    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -2.8270   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -1.1905   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -2.6702   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -1.4957    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.0135   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    2.0572    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.2214    2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    1.3414    1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    1.9371    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -1.7183    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -1.9434    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7263    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    0.1664   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -1.9486   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -2.6685   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   -1.8005   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -0.6714   -2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    1.1192   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8757    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    1.0157   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    2.1849    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    1.2676    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693    1.9435    1.6340 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
  5  6  1  0
  5  7  1  0
  7  8  1  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  1
 16 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  1  0
 23 25  1  0
 25 26  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  1
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  1
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  1
 12 44  1  6
 13 45  1  1
 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
 23 58  1  1
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      48.757 -25.266   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      51.484 -26.398   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      47.363 -26.067   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      42.125 -27.274   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      37.821 -32.745   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      48.831 -26.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      50.237 -27.301   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      46.042 -26.588   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.027 -28.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      47.583 -27.575   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.126 -28.044   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.057 -30.365   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.459 -28.044   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.157 -31.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.459 -29.584   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.126 -29.584   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.793 -30.354   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.045 -31.969   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.793 -27.274   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.604 -32.816   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.482 -28.814   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.630 -29.496   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.170 -30.309   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      47.583 -30.054   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.817 -31.958   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.434 -32.771   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      44.526 -28.968   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      46.635 -30.810   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      45.738 -31.215   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      42.050 -33.201   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   10                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6    1    7   10                                                  
CONECT    7    2    6                                                       
CONECT    8   11                                                            
CONECT    9   12                                                            
CONECT   10    3    6   11   21                                             
CONECT   11    8   10   16   19                                             
CONECT   12    9   15   18   22                                             
CONECT   13    4   15   19                                                  
CONECT   14    5   20   23                                                  
CONECT   15   12   13   17   27                                             
CONECT   16   11   17   24   28                                             
CONECT   17   15   16   25   29                                             
CONECT   18   12   20   26   30                                             
CONECT   19   11   13                                                       
CONECT   20   14   18                                                       
CONECT   21   10   24                                                       
CONECT   22   12   23                                                       
CONECT   23   14   22                                                       
CONECT   24   16   21                                                       
CONECT   25   17   26                                                       
CONECT   26   18   25                                                       
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0003180
HETATM    1  C1  UNL     1      -2.576   0.504   2.056  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.342   0.359   0.542  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.996   1.596  -0.060  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.483   1.544  -0.060  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.062   0.352  -0.777  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.854   0.697  -1.862  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.899  -0.527  -1.192  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.141  -0.821   0.105  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.381  -2.081  -0.116  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.202  -1.757  -1.009  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.275  -0.955  -0.126  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.920   0.388   0.185  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.024   0.999   1.243  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.117   0.245   2.408  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.409   1.090   0.866  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.021  -0.137   0.276  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.399  -1.182   1.286  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.019  -0.656  -0.748  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.769  -1.753  -1.376  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.113  -1.096  -1.613  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.187   0.089  -0.628  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.071   1.282  -1.329  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.541   0.023   0.011  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.466   0.068  -1.073  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.881   1.228   0.865  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.232   1.103   1.276  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.140   1.412   2.459  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.344  -0.427   2.592  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.696   0.624   2.152  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.605   1.812  -1.065  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.689   2.444   0.587  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.821   2.446  -0.654  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.932   1.705   0.947  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.644  -0.261  -0.027  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.736   0.964  -1.500  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.335  -1.500  -1.508  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.265  -0.063  -1.951  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.953  -1.069   0.836  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.965  -2.422   0.871  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.044  -2.827  -0.552  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.568  -1.191  -1.865  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.675  -2.670  -1.355  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.233  -1.496   0.845  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.734   1.013  -0.740  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.381   2.057   1.417  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.715   0.221   2.922  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.967   1.341   1.800  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.524   1.937   0.143  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.575  -1.718   1.744  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.044  -1.943   0.783  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.000  -0.726   2.069  1.00  0.00           H  
HETATM   52  H26 UNL     1       0.895   0.166  -1.485  1.00  0.00           H  
HETATM   53  H27 UNL     1       1.334  -1.949  -2.393  1.00  0.00           H  
HETATM   54  H28 UNL     1       1.857  -2.668  -0.781  1.00  0.00           H  
HETATM   55  H29 UNL     1       3.952  -1.800  -1.458  1.00  0.00           H  
HETATM   56  H30 UNL     1       3.211  -0.671  -2.630  1.00  0.00           H  
HETATM   57  H31 UNL     1       2.909   1.119  -2.293  1.00  0.00           H  
HETATM   58  H32 UNL     1       4.768  -0.876   0.572  1.00  0.00           H  
HETATM   59  H33 UNL     1       5.538   1.016  -1.368  1.00  0.00           H  
HETATM   60  H34 UNL     1       4.764   2.185   0.342  1.00  0.00           H  
HETATM   61  H35 UNL     1       4.302   1.268   1.816  1.00  0.00           H  
HETATM   62  H36 UNL     1       6.569   1.944   1.634  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    8   12
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6    7   34
CONECT    6   35
CONECT    7    8   36   37
CONECT    8    9   38
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   25   58
CONECT   24   59
CONECT   25   26   60   61
CONECT   26   62
END

HMDB0003180
     RDKit          3D
Cortol
 62 65  0  0  0  0  0  0  0  0999 V2000
   -2.5760    0.5036    2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.3594    0.5416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9958    1.5963   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834    1.5440   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624    0.3521   -0.7770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8539    0.6967   -1.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -0.5268   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -0.8211    0.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3812   -2.0810   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -1.7570   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -0.9551   -0.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9197    0.3880    0.1849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0241    0.9993    1.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1165    0.2452    2.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    1.0902    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -0.1373    0.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3991   -1.1818    1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -0.6556   -0.7481 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7688   -1.7531   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -1.0961   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    0.0892   -0.6281 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0707    1.2821   -1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    0.0233    0.0107 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4655    0.0683   -1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    1.2277    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    1.1027    1.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    1.4120    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -0.4266    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    0.6244    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    1.8120   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    2.4439    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214    2.4460   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325    1.7048    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6437   -0.2606   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356    0.9640   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349   -1.5002   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651   -0.0632   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -1.0694    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -2.4222    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -2.8270   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -1.1905   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -2.6702   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -1.4957    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.0135   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    2.0572    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.2214    2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    1.3414    1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    1.9371    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -1.7183    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -1.9434    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7263    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    0.1664   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -1.9486   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -2.6685   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   -1.8005   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -0.6714   -2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    1.1192   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8757    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    1.0157   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    2.1849    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    1.2676    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693    1.9435    1.6340 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
  5  6  1  0
  5  7  1  0
  7  8  1  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  1
 16 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  1  0
 23 25  1  0
 25 26  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  1
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  1
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  1
 12 44  1  6
 13 45  1  1
 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
 23 58  1  1
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
20alpha-Cortol	HMDB
3alpha,11beta,17,20alpha,21-Pentahydroxypregnane	HMDB
5beta-Pregnane-3alpha,11beta,17,20,21-pentol	HMDB
alpha-Cortol	HMDB
Cortol, (3alpha,5beta,11beta,20R)-isomer	MeSH, HMDB
Cortol, (3beta,5beta,11beta,20R)-isomer	MeSH, HMDB
Cortol, (11beta)-isomer	MeSH, HMDB
Cortol, (3alpha,5alpha,11beta,20S)-isomer	MeSH, HMDB
Cortol, (3beta,5alpha,11beta,20R)-isomer	MeSH, HMDB

Chemical Formula

C₂₁H₃₆O₅

Average Molecular Weight

368.5075

Monoisotopic Molecular Weight

368.256274262

IUPAC Name

(1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1S)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,14,17-triol

Traditional Name

cortol

CAS Registry Number

516-38-1

SMILES

[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18-,19+,20+,21+/m1/s1

InChI Key

FFPUNPBUZDTHJI-XPOJVAQCSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
3-hydroxysteroid
11-beta-hydroxysteroid
11-hydroxysteroid
3-alpha-hydroxysteroid
17-hydroxysteroid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

21-hydroxy steroid (CHEBI:3898 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (PMID: 15560936)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0003180)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003180)

Source

Endogenous

Endogenous (HMDB: HMDB0003180)

Animal

Animal (HMDB: HMDB0003180)

Exogenous

Food

Food (HMDB: HMDB0003180)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
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)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0003180)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0003180)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0003180)

Lipid metabolism pathway (HMDB: HMDB0003180)

Cellular process

Cell signaling (HMDB: HMDB0003180)

Biochemical process

Lipid transport (HMDB: HMDB0003180)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0003180)

Molecular messenger

Hormone (HMDB: HMDB0003180)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0003180)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.05 g/L	ALOGPS
logP	1.43	ALOGPS
logP	0.5	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.37 m³·mol⁻¹	ChemAxon
Polarizability	41.55 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]+	185.8	31661259
DarkChem	[M-H]-	179.81	31661259
DeepCCS	[M-2H]-	222.464	30932474
DeepCCS	[M+Na]+	197.112	30932474
AllCCS	[M+H]+	193.5	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	195.7	32859911
AllCCS	[M+Na]+	196.4	32859911
AllCCS	[M-H]-	193.4	32859911
AllCCS	[M+Na-2H]-	194.1	32859911
AllCCS	[M+HCOO]-	195.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cortol	[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C	2884.1	Standard polar	33892256
Cortol	[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C	3209.1	Standard non polar	33892256
Cortol	[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C	3410.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cortol,1TMS,isomer #1	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO	3236.5	Semi standard non polar	33892256
Cortol,1TMS,isomer #2	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C	3203.4	Semi standard non polar	33892256
Cortol,1TMS,isomer #3	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C	3194.3	Semi standard non polar	33892256
Cortol,1TMS,isomer #4	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO	3147.6	Semi standard non polar	33892256
Cortol,1TMS,isomer #5	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO	3230.5	Semi standard non polar	33892256
Cortol,2TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO	3211.9	Semi standard non polar	33892256
Cortol,2TMS,isomer #10	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO	3099.8	Semi standard non polar	33892256
Cortol,2TMS,isomer #2	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO	3118.2	Semi standard non polar	33892256
Cortol,2TMS,isomer #3	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	3245.3	Semi standard non polar	33892256
Cortol,2TMS,isomer #4	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	3240.3	Semi standard non polar	33892256
Cortol,2TMS,isomer #5	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C	3191.3	Semi standard non polar	33892256
Cortol,2TMS,isomer #6	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C	3105.1	Semi standard non polar	33892256
Cortol,2TMS,isomer #7	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3195.3	Semi standard non polar	33892256
Cortol,2TMS,isomer #8	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C	3186.8	Semi standard non polar	33892256
Cortol,2TMS,isomer #9	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C	3087.4	Semi standard non polar	33892256
Cortol,3TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO	3108.2	Semi standard non polar	33892256
Cortol,3TMS,isomer #10	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO[Si](C)(C)C	3077.7	Semi standard non polar	33892256
Cortol,3TMS,isomer #2	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	3224.4	Semi standard non polar	33892256
Cortol,3TMS,isomer #3	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	3212.9	Semi standard non polar	33892256
Cortol,3TMS,isomer #4	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	3150.9	Semi standard non polar	33892256
Cortol,3TMS,isomer #5	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	3158.2	Semi standard non polar	33892256
Cortol,3TMS,isomer #6	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3253.9	Semi standard non polar	33892256
Cortol,3TMS,isomer #7	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO)O[Si](C)(C)C	3106.3	Semi standard non polar	33892256
Cortol,3TMS,isomer #8	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3164.2	Semi standard non polar	33892256
Cortol,3TMS,isomer #9	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3109.6	Semi standard non polar	33892256
Cortol,4TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	3156.3	Semi standard non polar	33892256
Cortol,4TMS,isomer #2	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	3153.7	Semi standard non polar	33892256
Cortol,4TMS,isomer #3	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3230.4	Semi standard non polar	33892256
Cortol,4TMS,isomer #4	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3175.4	Semi standard non polar	33892256
Cortol,4TMS,isomer #5	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3108.9	Semi standard non polar	33892256
Cortol,5TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3178.3	Semi standard non polar	33892256
Cortol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]1([C@@H](O)CO)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3490.1	Semi standard non polar	33892256
Cortol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3456.0	Semi standard non polar	33892256
Cortol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3458.3	Semi standard non polar	33892256
Cortol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)[C@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]12	3385.6	Semi standard non polar	33892256
Cortol,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@]4(O)[C@@H](O)CO)[C@@H]3CC[C@@H]2C1	3470.9	Semi standard non polar	33892256
Cortol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3716.2	Semi standard non polar	33892256
Cortol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)[C@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	3536.7	Semi standard non polar	33892256
Cortol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3721.7	Semi standard non polar	33892256
Cortol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)[C@@H](O)CO)[C@@H]3CC[C@@H]2C1	3678.4	Semi standard non polar	33892256
Cortol,2TBDMS,isomer #4	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@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]12	3581.1	Semi standard non polar	33892256
Cortol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3688.5	Semi standard non polar	33892256
Cortol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3667.3	Semi standard non polar	33892256
Cortol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]12	3576.3	Semi standard non polar	33892256
Cortol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3672.3	Semi standard non polar	33892256
Cortol,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3570.3	Semi standard non polar	33892256
Cortol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3960.6	Semi standard non polar	33892256
Cortol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3737.3	Semi standard non polar	33892256
Cortol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3901.2	Semi standard non polar	33892256
Cortol,3TBDMS,isomer #3	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@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]12	3817.2	Semi standard non polar	33892256
Cortol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3902.4	Semi standard non polar	33892256
Cortol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3821.5	Semi standard non polar	33892256
Cortol,3TBDMS,isomer #6	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@@H](O)CO)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	3749.3	Semi standard non polar	33892256
Cortol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3875.5	Semi standard non polar	33892256
Cortol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3794.3	Semi standard non polar	33892256
Cortol,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	3739.9	Semi standard non polar	33892256
Cortol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4154.4	Semi standard non polar	33892256
Cortol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4048.1	Semi standard non polar	33892256
Cortol,4TBDMS,isomer #3	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@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	3974.5	Semi standard non polar	33892256
Cortol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3979.5	Semi standard non polar	33892256
Cortol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3943.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cortol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-2429000000-15aec784a8a0f9847c39	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortol GC-MS (4 TMS) - 70eV, Positive	splash10-0006-1110059000-84282b604dba72fc15ed	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortol 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 - Cortol 10V, Positive-QTOF	splash10-0uyi-0019000000-ba136f37a2b1c6cc07b3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortol 20V, Positive-QTOF	splash10-0f89-0029000000-8987ce2c3818b2578b21	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortol 40V, Positive-QTOF	splash10-01pc-0392000000-996110fcbde05d8ebfbd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortol 10V, Negative-QTOF	splash10-014i-0009000000-4ee4e5cd610587f4dffc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortol 20V, Negative-QTOF	splash10-0ap1-3049000000-8673fac31109d071b1bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortol 40V, Negative-QTOF	splash10-0a4u-5098000000-4178c0caf4b916c30749	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortol 10V, Positive-QTOF	splash10-014i-0009000000-e47b1d7b6bec3d0dacc3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortol 20V, Positive-QTOF	splash10-014i-1923000000-0f1e61a5efa16b0e413f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortol 40V, Positive-QTOF	splash10-014j-8690000000-4163d4f15643bf736eaa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortol 10V, Negative-QTOF	splash10-014i-0009000000-729eb97ff12e5f7bd15b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortol 20V, Negative-QTOF	splash10-014r-0009000000-75bbf6662cb76e23a78f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortol 40V, Negative-QTOF	splash10-0670-0049000000-e88f1353482306941d80	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0.23 +/- 0.16 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	14643447	details
Urine	Detected and Quantified	0.047 (0.038-0.065) umol/mmol creatinine	Adult (>18 years old)	Male	Normal	11085621	details
Urine	Detected and Quantified	0.035 (0.026-0.046) umol/mmol creatinine	Adult (>18 years old)	Female	Normal	11085621	details
Urine	Detected and Quantified	0.039 +/- 0.0065 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	15560936	details
Urine	Detected and Quantified	0.00048 +/- 0.0000029 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	12707870	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0.039 +/- 0.0078 umol/mmol creatinine	Adult (>18 years old)	Female	Eating disorder	15560936	details
Urine	Detected and Quantified	0.072 +/- 0.015 umol/mmol creatinine	Adult (>18 years old)	Female	Eating disorder	15560936	details
Urine	Detected and Quantified	0.0001 +/- 0.0001 umol/mmol creatinine	Adult (>18 years old)	Female	Stress urinary incontinence	12707870	details

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

FDB023120

KNApSAcK ID

Not Available

Chemspider ID

216069

KEGG Compound ID

C05482

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

3174

PubChem Compound

246873

PDB ID

Not Available

ChEBI ID

3898

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

Poor V, Biro I, Bufa A, Gati A, Fenyvesi I, Juricskay S, Tenyi T, Kilar F: Urinary steroids in young women with eating disorders. J Biochem Biophys Methods. 2004 Oct 29;61(1-2):199-205. [PubMed:15560936 ]
Setchell KD, Shackleton CH: The in vivo metabolism of cortisol and corticosterone by the macaque monkey (Macaca fascicularis). Acta Endocrinol (Copenh). 1975 Jan;78(1):91-109. [PubMed:1172896 ]

Showing metabocard for Cortol (HMDB0003180)

MOL for HMDB0003180 (Cortol)

3D MOL for HMDB0003180 (Cortol)

3D SDF for HMDB0003180 (Cortol)

3D-SDF for HMDB0003180 (Cortol)

PDB for HMDB0003180 (Cortol)

3D PDB for HMDB0003180 (Cortol)

SMILES for HMDB0003180 (Cortol)

INCHI for HMDB0003180 (Cortol)

Structure for HMDB0003180 (Cortol)

3D Structure for HMDB0003180 (Cortol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra