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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-04-12 13:11:37 UTC

Update Date

2022-03-07 02:49:29 UTC

HMDB ID

HMDB0005821

Secondary Accession Numbers

HMDB05821

Metabolite Identification

Common Name

beta-Cortol

Description

beta-Cortol is a normal androgen metabolite present in adults. It has been found in the urine of infants as well. beta-Cortol is the 5beta enantiomer of beta-allocortol. beta-Cortol levels are significantly higher in premenopausal women with leiomyomas than in age-matched healthy premenopausal control women. Uterine leiomyomas are tumours closely associated with estrogen levels and it has been noted that the development of leiomyomas depends on the condition of menstruation, perimenopause, and pregnancy (PMID: 14698830 , 14616886 , 14643447 , 15635046 , 14709852 ).

Structure

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


  Mrv1652303032017482D          

 30 33  0  0  0  0            999 V2000
10001.078110001.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.938710001.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.940710000.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7988 9998.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9407 9997.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6533 9998.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.366610000.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0781 9998.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.366410001.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.651910000.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6519 9999.7957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3664 9999.3833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9395 9999.3743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9395 9998.5492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6540 9998.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3685 9998.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2275 9999.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5130 9999.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5130 9998.5492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2275 9998.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.080910000.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0809 9999.7958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8655 9999.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.350410000.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.865510000.8757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.865510001.7007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.579210002.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.294910001.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.149910002.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.579210001.2882    0.0000 O   0  0  0  0  0  0  0  0  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19  4  1  6  0  0  0
 20 14  1  0  0  0  0
 14  5  1  1  0  0  0
 17 13  1  0  0  0  0
 13  3  1  1  0  0  0
 10  2  1  1  0  0  0
 11 13  1  0  0  0  0
 11  6  1  6  0  0  0
 16 12  1  0  0  0  0
 12  7  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  6  0  0  0
 26 27  1  0  0  0  0
 26 29  1  6  0  0  0
 27 28  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 12 22  1  0  0  0  0
 22  8  1  6  0  0  0
  9 21  1  0  0  0  0
 21  1  1  1  0  0  0
M  END

HMDB0005821
     RDKit          3D
beta-Cortol
 62 65  0  0  0  0  0  0  0  0999 V2000
    2.7594    1.8198    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.4917    0.5134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8676   -0.5785    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -0.9798    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -0.0999    0.3906 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2566   -0.8501    0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.2483   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    0.4565   -0.8453 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3265   -0.4657   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872   -1.2871   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.2866   -0.7371 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8394    0.3075    0.5346 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0177    1.5325    0.8408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0122    2.5087   -0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    1.0994    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    0.3811   -0.0997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3294    1.2139   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.7935   -0.4224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8524   -1.5355   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -1.4690   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -0.4234    0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0882   -1.1275    1.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139    0.3504    0.1459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6887    1.3184    1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562   -0.6714    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827   -1.2862    1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    2.6122    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    2.2306    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    1.7095    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -0.1666    2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -1.4781    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -1.1291    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -2.0104    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215    0.7712    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -0.2533   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    1.1469   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -0.5441   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    1.5024   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.0608   -2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -1.2000   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -1.7043   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -2.1334   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    0.5506   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -0.4110    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    1.8721    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    2.4423   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515    0.5600    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    2.0711    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109    2.0272   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    1.7156   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    0.6057   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -1.3929    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -2.6230   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -1.2000   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -2.4505   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.1397   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887   -0.6267    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    0.7419   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970    1.1473    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5932   -1.3305   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5899   -0.0561    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416   -0.6432    2.1520 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  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 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  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  6
 12 44  1  1
 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  1
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
M  END


  Mrv1652303032017482D          

 30 33  0  0  0  0            999 V2000
10001.078110001.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.938710001.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.940710000.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7988 9998.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9407 9997.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6533 9998.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.366610000.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0781 9998.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.366410001.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.651910000.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6519 9999.7957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3664 9999.3833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9395 9999.3743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9395 9998.5492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6540 9998.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3685 9998.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2275 9999.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5130 9999.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5130 9998.5492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2275 9998.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.080910000.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0809 9999.7958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8655 9999.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.350410000.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.865510000.8757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.865510001.7007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.579210002.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.294910001.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.149910002.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.579210001.2882    0.0000 O   0  0  0  0  0  0  0  0  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19  4  1  6  0  0  0
 20 14  1  0  0  0  0
 14  5  1  1  0  0  0
 17 13  1  0  0  0  0
 13  3  1  1  0  0  0
 10  2  1  1  0  0  0
 11 13  1  0  0  0  0
 11  6  1  6  0  0  0
 16 12  1  0  0  0  0
 12  7  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  6  0  0  0
 26 27  1  0  0  0  0
 26 29  1  6  0  0  0
 27 28  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 12 22  1  0  0  0  0
 22  8  1  6  0  0  0
  9 21  1  0  0  0  0
 21  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0005821

> <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-ZFOKFBPFSA-N

> <FORMULA>
C21H36O5

> <MOLECULAR_WEIGHT>
368.5075

> <EXACT_MASS>
368.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
41.77421926971966

> <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-[(1R)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]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>
(1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1R)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14,17-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005821
     RDKit          3D
beta-Cortol
 62 65  0  0  0  0  0  0  0  0999 V2000
    2.7594    1.8198    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.4917    0.5134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8676   -0.5785    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -0.9798    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -0.0999    0.3906 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2566   -0.8501    0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.2483   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    0.4565   -0.8453 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3265   -0.4657   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872   -1.2871   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.2866   -0.7371 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8394    0.3075    0.5346 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0177    1.5325    0.8408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0122    2.5087   -0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    1.0994    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    0.3811   -0.0997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3294    1.2139   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.7935   -0.4224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8524   -1.5355   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -1.4690   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -0.4234    0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0882   -1.1275    1.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139    0.3504    0.1459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6887    1.3184    1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562   -0.6714    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827   -1.2862    1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    2.6122    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    2.2306    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    1.7095    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -0.1666    2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -1.4781    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -1.1291    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -2.0104    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215    0.7712    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -0.2533   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    1.1469   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -0.5441   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    1.5024   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.0608   -2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -1.2000   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -1.7043   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -2.1334   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    0.5506   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -0.4110    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    1.8721    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    2.4423   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515    0.5600    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    2.0711    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109    2.0272   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    1.7156   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    0.6057   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -1.3929    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -2.6230   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -1.2000   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -2.4505   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.1397   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887   -0.6267    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    0.7419   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970    1.1473    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5932   -1.3305   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5899   -0.0561    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416   -0.6432    2.1520 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  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 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  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  6
 12 44  1  1
 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  1
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
M  END

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  C   UNK     0    8668.6798669.377   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8664.6868668.603   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8664.6898667.044   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8660.6918663.184   0.000  0.00  0.00           O+0
HETATM    5  H   UNK     0    8664.6898662.412   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8666.0198664.740   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0    8667.3518667.044   0.000  0.00  0.00           H+0
HETATM    8  H   UNK     0    8668.6798664.740   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0    8667.3518668.595   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.0178667.825   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8666.0178666.285   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8667.3518665.515   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8664.6878665.499   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8664.6878663.959   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.0218663.189   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.3558663.959   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.3588666.269   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8662.0248665.499   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8662.0248663.959   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8663.3588663.189   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.6848667.825   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.6848666.285   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8670.1498665.809   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8671.0548667.055   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8670.1498668.301   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8670.1498669.841   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8671.4818670.611   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    8672.8178669.841   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0    8668.8138670.611   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0    8671.4818669.071   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   10                                                            
CONECT    3   13                                                            
CONECT    4   19                                                            
CONECT    5   14                                                            
CONECT    6   11                                                            
CONECT    7   12                                                            
CONECT    8   22                                                            
CONECT    9   10   21                                                       
CONECT   10    9   11    2                                                  
CONECT   11   10   12   13    6                                             
CONECT   12   11   16    7   22                                             
CONECT   13   14   17    3   11                                             
CONECT   14   13   15   20    5                                             
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   18   13                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20    4                                                  
CONECT   20   19   14                                                       
CONECT   21   22   25    9    1                                             
CONECT   22   21   23   12    8                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   26   30   21   24                                             
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0005821
HETATM    1  C1  UNL     1       2.759   1.820   1.142  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.305   0.492   0.513  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.868  -0.579   1.445  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.242  -0.980   1.227  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.093  -0.100   0.391  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.257  -0.850   0.071  1.00  0.00           O  
HETATM    7  C6  UNL     1       4.417   0.248  -0.870  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.942   0.457  -0.845  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.327  -0.466  -1.837  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.187  -1.287  -1.341  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.243  -0.287  -0.737  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.839   0.308   0.535  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.018   1.533   0.841  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.012   2.509  -0.098  1.00  0.00           O  
HETATM   15  C13 UNL     1      -1.431   1.099   1.058  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.006   0.381  -0.100  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.329   1.214  -1.284  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.091  -0.794  -0.422  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.852  -1.535  -1.423  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.278  -1.469  -0.874  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.244  -0.423   0.251  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.088  -1.128   1.428  1.00  0.00           O  
HETATM   23  C20 UNL     1      -4.514   0.350   0.146  1.00  0.00           C  
HETATM   24  O4  UNL     1      -4.689   1.318   1.119  1.00  0.00           O  
HETATM   25  C21 UNL     1      -5.656  -0.671   0.260  1.00  0.00           C  
HETATM   26  O5  UNL     1      -5.683  -1.286   1.486  1.00  0.00           O  
HETATM   27  H1  UNL     1       2.024   2.612   1.073  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.668   2.231   0.609  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.057   1.709   2.188  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.739  -0.167   2.485  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.180  -1.478   1.458  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.779  -1.129   2.211  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.266  -2.010   0.762  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.522   0.771   0.957  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.889  -0.253  -0.391  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.978   1.147  -1.282  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.703  -0.544  -1.631  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.772   1.502  -1.258  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.953   0.061  -2.769  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.076  -1.200  -2.265  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.660  -1.704  -2.244  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.436  -2.133  -0.719  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.162   0.551  -1.466  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.490  -0.411   1.345  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.321   1.872   1.877  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.609   2.442  -0.853  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.552   0.560   2.003  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.997   2.071   1.171  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.011   2.027  -0.943  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.480   1.716  -1.769  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.897   0.606  -2.015  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.041  -1.393   0.521  1.00  0.00           H  
HETATM   53  H27 UNL     1      -1.552  -2.623  -1.377  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.778  -1.200  -2.458  1.00  0.00           H  
HETATM   55  H29 UNL     1      -3.619  -2.450  -0.495  1.00  0.00           H  
HETATM   56  H30 UNL     1      -3.905  -1.140  -1.720  1.00  0.00           H  
HETATM   57  H31 UNL     1      -3.189  -0.627   2.252  1.00  0.00           H  
HETATM   58  H32 UNL     1      -4.590   0.742  -0.889  1.00  0.00           H  
HETATM   59  H33 UNL     1      -4.097   1.147   1.865  1.00  0.00           H  
HETATM   60  H34 UNL     1      -5.593  -1.331  -0.605  1.00  0.00           H  
HETATM   61  H35 UNL     1      -6.590  -0.056   0.141  1.00  0.00           H  
HETATM   62  H36 UNL     1      -6.042  -0.643   2.152  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

HMDB0005821
     RDKit          3D
beta-Cortol
 62 65  0  0  0  0  0  0  0  0999 V2000
    2.7594    1.8198    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.4917    0.5134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8676   -0.5785    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -0.9798    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -0.0999    0.3906 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2566   -0.8501    0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.2483   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    0.4565   -0.8453 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3265   -0.4657   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872   -1.2871   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.2866   -0.7371 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8394    0.3075    0.5346 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0177    1.5325    0.8408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0122    2.5087   -0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    1.0994    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    0.3811   -0.0997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3294    1.2139   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.7935   -0.4224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8524   -1.5355   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -1.4690   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -0.4234    0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0882   -1.1275    1.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139    0.3504    0.1459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6887    1.3184    1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562   -0.6714    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827   -1.2862    1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    2.6122    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    2.2306    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    1.7095    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -0.1666    2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -1.4781    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -1.1291    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -2.0104    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215    0.7712    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -0.2533   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    1.1469   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -0.5441   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    1.5024   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.0608   -2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -1.2000   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -1.7043   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -2.1334   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    0.5506   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -0.4110    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    1.8721    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    2.4423   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515    0.5600    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    2.0711    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109    2.0272   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    1.7156   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    0.6057   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -1.3929    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -2.6230   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -1.2000   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -2.4505   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.1397   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887   -0.6267    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    0.7419   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970    1.1473    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5932   -1.3305   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5899   -0.0561    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416   -0.6432    2.1520 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  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 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  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  6
 12 44  1  1
 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  1
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  6
 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
b-Cortol	Generator
Β-cortol	Generator
(3alpha,5beta,11beta,20R) Pregnane-3,11,17,20,21-pentol	HMDB
3alpha,11beta,17,20beta,21-Pentahydroxypregnane	HMDB
5beta-Pregnan-3alpha,11beta,20,20beta,21-pentol	HMDB
5beta-Pregnane-3alpha,11beta,17,20beta,21-pentol 20beta-cortol	HMDB
5beta-Pregnane-3alpha,11beta,17alpha,20beta,21-pentol	HMDB
Cortol-20beta	HMDB
Pregnane-3alpha,11beta,17,20beta,21-pentol	HMDB
(3alpha,5beta,11beta,20R)-Pregnane-3,11,17,20,21-pentol	HMDB
(3α,5β,11β,20R)-Pregnane-3,11,17,20,21-pentol	HMDB
20beta-Cortol	HMDB
20β-Cortol	HMDB
3α,11β,17,20β,21-Pentahydroxypregnane	HMDB
5beta-Pregnane-3alpha,11beta,17,20beta,21-pentol	HMDB
5β-Pregnan-3α,11β,20,20β,21-pentol	HMDB
5β-Pregnane-3α,11β,17,20β,21-pentol	HMDB
5β-Pregnane-3α,11β,17α,20β,21-pentol	HMDB
Cortol-20β	HMDB
Pregnane-3α,11β,17,20β,21-pentol	HMDB
beta-Cortol	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-[(1R)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14,17-triol

Traditional Name

(1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1R)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14,17-triol

CAS Registry Number

667-65-2

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-ZFOKFBPFSA-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

Not Available

Ontology

Physiological effect

Health effect

Cancer

Thyroid cancer (HMDB: HMDB0005821)

Disposition

Biological location

Cytoplasm (HMDB: HMDB0005821)
Cell membrane (HMDB: HMDB0005821)

Biofluid or Excreta

Blood (HMDB: HMDB0005821)
Urine (HMDB: HMDB0005821)

Tissue substructure

Hepatic tissue (HMDB: HMDB0005821)

Excreta

Biofluid or Excreta

Urine (PMID: 14643447)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0005821)

Cellular substructure

Extracellular (HMDB: HMDB0005821)
Membrane (HMDB: HMDB0005821)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0005821)

Source

Endogenous

Endogenous (HMDB: HMDB0005821)

Animal

Animal (HMDB: HMDB0005821)

Exogenous

Food

Food (HMDB: HMDB0005821)

Animal origin

Poultry

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

Equine

Horse (FooDB: FOOD00378)

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)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0005821)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0005821)

Cellular process

Cell signaling (HMDB: HMDB0005821)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0005821)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0005821)

Molecular messenger

Hormone (HMDB: HMDB0005821)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0005821)

Emulsifier (HMDB: HMDB0005821)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	202.65	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001855

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	41.77 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]+	184.009	31661259
DarkChem	[M-H]-	178.218	31661259
DeepCCS	[M-2H]-	221.906	30932474
DeepCCS	[M+Na]+	196.636	30932474
AllCCS	[M+H]+	192.5	32859911
AllCCS	[M+H-H2O]+	190.2	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.3	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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-Cortol,2TBDMS,isomer #6	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](CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3667.3	Semi standard non polar	33892256
beta-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
beta-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
beta-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
beta-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
beta-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
beta-Cortol,3TBDMS,isomer #2	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](CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3901.2	Semi standard non polar	33892256
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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
beta-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 - beta-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 - beta-Cortol GC-MS (4 TMS) - 70eV, Positive	splash10-0006-0331239000-dfe82ed4bb65bd490da0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-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 - beta-Cortol 10V, Positive-QTOF	splash10-0uyi-0019000000-ba136f37a2b1c6cc07b3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cortol 20V, Positive-QTOF	splash10-0f89-0029000000-8987ce2c3818b2578b21	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cortol 40V, Positive-QTOF	splash10-01pc-0392000000-996110fcbde05d8ebfbd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cortol 10V, Negative-QTOF	splash10-014i-0009000000-4ee4e5cd610587f4dffc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cortol 20V, Negative-QTOF	splash10-0ap1-3049000000-8673fac31109d071b1bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cortol 40V, Negative-QTOF	splash10-0a4u-5098000000-4178c0caf4b916c30749	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cortol 10V, Positive-QTOF	splash10-014i-0009000000-e47b1d7b6bec3d0dacc3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cortol 20V, Positive-QTOF	splash10-014i-1923000000-0f1e61a5efa16b0e413f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cortol 40V, Positive-QTOF	splash10-014j-8690000000-4163d4f15643bf736eaa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cortol 10V, Negative-QTOF	splash10-014i-0009000000-729eb97ff12e5f7bd15b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cortol 20V, Negative-QTOF	splash10-014r-0009000000-75bbf6662cb76e23a78f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Cortol 40V, Negative-QTOF	splash10-0670-0049000000-e88f1353482306941d80	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	0.18 +/- 0.15 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	14643447	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0.059 +/- 0.045 umol/mmol creatinine	Adult (>18 years old)	Female	Thyroid cancer	14643447	details

Associated Disorders and Diseases

Disease References

Thyroid cancer
Kim KM, Jung BH, Lho DS, Chung WY, Paeng KJ, Chung BC: Alteration of urinary profiles of endogenous steroids and polyunsaturated fatty acids in thyroid cancer. Cancer Lett. 2003 Dec 30;202(2):173-9. [PubMed:14643447 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439451

PDB ID

Not Available

ChEBI ID

17505

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

Homma K, Hasegawa T, Masumoto M, Takeshita E, Watanabe K, Chiba H, Kurosawa T, Takahashi T, Matsuo N: Reference values for urinary steroids in Japanese newborn infants: gas chromatography/mass spectrometry in selected ion monitoring. Endocr J. 2003 Dec;50(6):783-92. [PubMed:14709852 ]
Vrbanac JJ, Sweeley CC, Pinkston JD: Automated metabolic profiling analysis of urinary steroids by a gas chromatography mass spectrometry data system. Biomed Mass Spectrom. 1983 Mar;10(3):155-61. [PubMed:6850067 ]
Shamim W, Yousufuddin M, Bakhai A, Coats AJ, Honour JW: Gender differences in the urinary excretion rates of cortisol and androgen metabolites. Ann Clin Biochem. 2000 Nov;37 ( Pt 6):770-4. [PubMed:11085621 ]
Jung BH, Bai SW, Chung BC: Endogenous urinary steroids in premenopausal women with uterine leiomyomas. Int J Gynaecol Obstet. 2004 Jan;84(1):55-60. [PubMed:14698830 ]
Kim KM, Jung BH, Lho DS, Chung WY, Paeng KJ, Chung BC: Alteration of urinary profiles of endogenous steroids and polyunsaturated fatty acids in thyroid cancer. Cancer Lett. 2003 Dec 30;202(2):173-9. [PubMed:14643447 ]
Swords FM, Carroll PV, Kisalu J, Wood PJ, Taylor NF, Monson JP: The effects of growth hormone deficiency and replacement on glucocorticoid exposure in hypopituitary patients on cortisone acetate and hydrocortisone replacement. Clin Endocrinol (Oxf). 2003 Nov;59(5):613-20. [PubMed:14616886 ]
Heckmann M, Hartmann MF, Kampschulte B, Gack H, Bodeker RH, Gortner L, Wudy SA: Assessing cortisol production in preterm infants: do not dispose of the nappies. Pediatr Res. 2005 Mar;57(3):412-8. Epub 2005 Jan 5. [PubMed:15635046 ]

Showing metabocard for beta-Cortol (HMDB0005821)

MOL for HMDB0005821 (beta-Cortol)

3D MOL for HMDB0005821 (beta-Cortol)

3D SDF for HMDB0005821 (beta-Cortol)

3D-SDF for HMDB0005821 (beta-Cortol)

PDB for HMDB0005821 (beta-Cortol)

3D PDB for HMDB0005821 (beta-Cortol)

SMILES for HMDB0005821 (beta-Cortol)

INCHI for HMDB0005821 (beta-Cortol)

Structure for HMDB0005821 (beta-Cortol)

3D Structure for HMDB0005821 (beta-Cortol)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra