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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:31:06 UTC

Update Date

2021-09-26 22:52:02 UTC

HMDB ID

HMDB0244354

Secondary Accession Numbers

None

Metabolite Identification

Common Name

11-Epicortisol

Description

11,17,21-Trihydroxypregn-4-ene-3,20-dione 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. 11,17,21-Trihydroxypregn-4-ene-3,20-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 11-epicortisol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 11-Epicortisol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161506012D          

 26 29  0  0  0  0            999 V2000
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714   -2.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233   -2.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9946   -0.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  2 26  1  0  0  0  0
 11 26  1  0  0  0  0
M  END

HMDB0244354
     RDKit          3D
11-Epicortisol
 56 59  0  0  0  0  0  0  0  0999 V2000
    2.3939   -1.4784   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -0.4198   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -0.9700    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    0.0926    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205    0.7749    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584    0.8637    0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    1.3271   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.7603   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    1.3321   -1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    1.7159   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    0.5135   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.0116    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -1.0252    1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -2.3589    0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -0.8438    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -0.2831    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -1.2963   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    0.9814    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    1.7368   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.6992    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    0.2776    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.3265    2.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -0.4354    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -1.0760    1.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267   -0.4760   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9924   -1.2622   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -1.7493   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -1.1981   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -2.4333   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -1.6753    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -1.5817    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -0.3735    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    0.8611    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    2.2080   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    2.2609   -2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    0.5927   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    2.4296   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    2.1896   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -0.2509   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    0.8952    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -0.9721    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -2.9639    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -1.8358    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997   -0.1987    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -1.9369   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.9203   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -1.9944   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    1.5288    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    2.7872   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    1.2825   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    2.4169    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482    1.9093   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    0.4068    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466    0.5540   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -0.9113   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1267   -1.7921   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  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
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END


  Mrv1533004161506012D          

 26 29  0  0  0  0            999 V2000
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714   -2.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233   -2.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9946   -0.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  2 26  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244354

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3

> <INCHI_KEY>
JYGXADMDTFJGBT-UHFFFAOYSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.466

> <EXACT_MASS>
362.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.483533763822265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.2751664346666671

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.86524229374907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.58472695897974

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846864231895191

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
97.39999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244354
     RDKit          3D
11-Epicortisol
 56 59  0  0  0  0  0  0  0  0999 V2000
    2.3939   -1.4784   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -0.4198   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -0.9700    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    0.0926    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205    0.7749    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584    0.8637    0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    1.3271   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.7603   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    1.3321   -1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    1.7159   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    0.5135   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.0116    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -1.0252    1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -2.3589    0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -0.8438    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -0.2831    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -1.2963   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    0.9814    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    1.7368   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.6992    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    0.2776    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.3265    2.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -0.4354    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -1.0760    1.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267   -0.4760   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9924   -1.2622   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -1.7493   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -1.1981   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -2.4333   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -1.6753    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -1.5817    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -0.3735    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    0.8611    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    2.2080   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    2.2609   -2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    0.5927   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    2.4296   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    2.1896   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -0.2509   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    0.8952    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -0.9721    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -2.9639    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -1.8358    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997   -0.1987    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -1.9369   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.9203   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -1.9944   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    1.5288    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    2.7872   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    1.2825   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    2.4169    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482    1.9093   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    0.4068    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466    0.5540   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -0.9113   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1267   -1.7921   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  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
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.827  -4.110   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.454  -2.845   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.977  -4.294   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.446  -1.668   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.923  -0.220   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.897  -4.708   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   26                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   21                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   15   12   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    2   11                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0244354
HETATM    1  C1  UNL     1       2.394  -1.478  -1.219  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.543  -0.420  -0.135  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.434  -0.970   0.925  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.192   0.093   1.685  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.020   0.775   0.626  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.258   0.864   0.678  1.00  0.00           O  
HETATM    7  C6  UNL     1       4.246   1.327  -0.475  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.119   0.760  -0.798  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.293   1.332  -1.931  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.961   1.716  -1.285  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.298   0.514  -0.666  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.215  -0.012   0.432  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.580  -1.025   1.299  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.822  -2.359   0.891  1.00  0.00           O  
HETATM   15  C13 UNL     1      -0.855  -0.844   1.593  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.686  -0.283   0.456  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.783  -1.296  -0.622  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.917   0.981   0.045  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.934   1.737  -0.706  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.084   1.699   0.325  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.984   0.278   0.898  1.00  0.00           C  
HETATM   22  O3  UNL     1      -2.904   0.326   2.318  1.00  0.00           O  
HETATM   23  C20 UNL     1      -4.203  -0.435   0.498  1.00  0.00           C  
HETATM   24  O4  UNL     1      -4.770  -1.076   1.407  1.00  0.00           O  
HETATM   25  C21 UNL     1      -4.827  -0.476  -0.828  1.00  0.00           C  
HETATM   26  O5  UNL     1      -5.992  -1.262  -0.778  1.00  0.00           O  
HETATM   27  H1  UNL     1       1.369  -1.749  -1.449  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.896  -1.198  -2.168  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.910  -2.433  -0.906  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.933  -1.675   1.610  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.225  -1.582   0.398  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.836  -0.373   2.448  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.526   0.861   2.118  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.634   2.208  -1.007  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.740   2.261  -2.318  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.091   0.593  -2.708  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.166   2.430  -0.440  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.304   2.190  -2.047  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.014  -0.251  -1.402  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.424   0.895   1.074  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.117  -0.972   2.296  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.867  -2.964   1.681  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.290  -1.836   1.868  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.000  -0.199   2.500  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.863  -1.937  -0.647  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.892  -0.920  -1.637  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.608  -1.994  -0.347  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.691   1.529   0.983  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.650   2.787  -0.921  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.298   1.282  -1.627  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.815   2.417   1.125  1.00  0.00           H  
HETATM   52  H26 UNL     1      -4.048   1.909  -0.128  1.00  0.00           H  
HETATM   53  H27 UNL     1      -3.838   0.407   2.631  1.00  0.00           H  
HETATM   54  H28 UNL     1      -5.147   0.554  -1.177  1.00  0.00           H  
HETATM   55  H29 UNL     1      -4.223  -0.911  -1.633  1.00  0.00           H  
HETATM   56  H30 UNL     1      -6.127  -1.792  -1.590  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    6    7
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   18   39
CONECT   12   13   40
CONECT   13   14   15   41
CONECT   14   42
CONECT   15   16   43   44
CONECT   16   17   18   21
CONECT   17   45   46   47
CONECT   18   19   48
CONECT   19   20   49   50
CONECT   20   21   51   52
CONECT   21   22   23
CONECT   22   53
CONECT   23   24   24   25
CONECT   25   26   54   55
CONECT   26   56
END

HMDB0244354
     RDKit          3D
11-Epicortisol
 56 59  0  0  0  0  0  0  0  0999 V2000
    2.3939   -1.4784   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -0.4198   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -0.9700    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    0.0926    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205    0.7749    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584    0.8637    0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    1.3271   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.7603   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    1.3321   -1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    1.7159   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    0.5135   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.0116    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -1.0252    1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -2.3589    0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -0.8438    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -0.2831    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -1.2963   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    0.9814    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    1.7368   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.6992    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    0.2776    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.3265    2.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -0.4354    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -1.0760    1.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267   -0.4760   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9924   -1.2622   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -1.7493   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -1.1981   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -2.4333   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -1.6753    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -1.5817    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -0.3735    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    0.8611    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    2.2080   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    2.2609   -2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    0.5927   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    2.4296   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    2.1896   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -0.2509   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    0.8952    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -0.9721    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -2.9639    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -1.8358    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997   -0.1987    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -1.9369   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.9203   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -1.9944   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    1.5288    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    2.7872   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    1.2825   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    2.4169    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482    1.9093   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    0.4068    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466    0.5540   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -0.9113   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1267   -1.7921   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  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
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₅

Average Molecular Weight

362.466

Monoisotopic Molecular Weight

362.209324066

IUPAC Name

14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3

InChI Key

JYGXADMDTFJGBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
20-oxosteroid
Pregnane-skeleton
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
11-hydroxysteroid
17-hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Cyclic ketone
Primary alcohol
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a steroid (CORTISOL )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.79	ALOGPS
logP	1.28	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.4 m³·mol⁻¹	ChemAxon
Polarizability	39.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	219.998	30932474
DeepCCS	[M+Na]+	195.326	30932474
AllCCS	[M+H]+	189.1	32859911
AllCCS	[M+H-H2O]+	186.5	32859911
AllCCS	[M+NH4]+	191.5	32859911
AllCCS	[M+Na]+	192.2	32859911
AllCCS	[M-H]-	192.2	32859911
AllCCS	[M+Na-2H]-	192.7	32859911
AllCCS	[M+HCOO]-	193.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-Epicortisol	CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)CO	3308.9	Standard polar	33892256
11-Epicortisol	CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)CO	2891.7	Standard non polar	33892256
11-Epicortisol	CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)CO	3272.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-Epicortisol,4TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3272.1	Semi standard non polar	33892256
11-Epicortisol,4TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3256.3	Standard non polar	33892256
11-Epicortisol,4TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3477.3	Standard polar	33892256
11-Epicortisol,4TMS,isomer #2	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3268.8	Semi standard non polar	33892256
11-Epicortisol,4TMS,isomer #2	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3182.3	Standard non polar	33892256
11-Epicortisol,4TMS,isomer #2	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3497.6	Standard polar	33892256
11-Epicortisol,4TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3143.0	Semi standard non polar	33892256
11-Epicortisol,4TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3192.4	Standard non polar	33892256
11-Epicortisol,4TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3546.2	Standard polar	33892256
11-Epicortisol,4TMS,isomer #4	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3149.3	Semi standard non polar	33892256
11-Epicortisol,4TMS,isomer #4	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3247.4	Standard non polar	33892256
11-Epicortisol,4TMS,isomer #4	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3612.6	Standard polar	33892256
11-Epicortisol,4TMS,isomer #5	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3225.6	Semi standard non polar	33892256
11-Epicortisol,4TMS,isomer #5	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3362.1	Standard non polar	33892256
11-Epicortisol,4TMS,isomer #5	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3572.5	Standard polar	33892256
11-Epicortisol,5TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3117.1	Semi standard non polar	33892256
11-Epicortisol,5TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3239.9	Standard non polar	33892256
11-Epicortisol,5TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3475.5	Standard polar	33892256
11-Epicortisol,4TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	4120.2	Semi standard non polar	33892256
11-Epicortisol,4TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	4081.6	Standard non polar	33892256
11-Epicortisol,4TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	3744.6	Standard polar	33892256
11-Epicortisol,4TBDMS,isomer #2	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4172.3	Semi standard non polar	33892256
11-Epicortisol,4TBDMS,isomer #2	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4033.4	Standard non polar	33892256
11-Epicortisol,4TBDMS,isomer #2	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3765.1	Standard polar	33892256
11-Epicortisol,4TBDMS,isomer #3	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	4050.3	Semi standard non polar	33892256
11-Epicortisol,4TBDMS,isomer #3	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	3967.4	Standard non polar	33892256
11-Epicortisol,4TBDMS,isomer #3	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	3803.5	Standard polar	33892256
11-Epicortisol,4TBDMS,isomer #4	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4021.7	Semi standard non polar	33892256
11-Epicortisol,4TBDMS,isomer #4	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4034.6	Standard non polar	33892256
11-Epicortisol,4TBDMS,isomer #4	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3906.4	Standard polar	33892256
11-Epicortisol,4TBDMS,isomer #5	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4136.5	Semi standard non polar	33892256
11-Epicortisol,4TBDMS,isomer #5	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4116.5	Standard non polar	33892256
11-Epicortisol,4TBDMS,isomer #5	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3847.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-3967000000-0ed4a014cc5d5d689310	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Epicortisol GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 11-Epicortisol 40V, Negative-QTOF	splash10-003r-0970000000-8174f318ae9092ff5ffc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 11-Epicortisol 20V, Negative-QTOF	splash10-001i-0249000000-b6b16b787f9f99e54736	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 11-Epicortisol 40V, Positive-QTOF	splash10-00dj-1910000000-d6361e18da2530dba339	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 11-Epicortisol 30V, Positive-QTOF	splash10-00dj-1940000000-d06af6e6452005f3450c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 11-Epicortisol 10V, Positive-QTOF	splash10-03di-0009000000-d0007f289711543aab3b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 11-Epicortisol 20V, Positive-QTOF	splash10-03di-0698000000-0e87beccf3176b4eaf23	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 11-Epicortisol 10V, Positive-QTOF	splash10-03di-0139000000-e29b8df0fb62625700bc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 11-Epicortisol 50V, Positive-QTOF	splash10-05bf-2900000000-adc279776d9e44201e53	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 11-Epicortisol 20V, Positive-QTOF	splash10-00di-0942000000-ac4d917751fc391cdc89	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 11-Epicortisol 10V, Negative-QTOF	splash10-001i-0009000000-3acdb1017fedd5757a70	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Epicortisol 10V, Positive-QTOF	splash10-03di-0009000000-26c70e873ebf82b66515	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Epicortisol 20V, Positive-QTOF	splash10-03xs-1928000000-0b9f09e0be04c2790aff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Epicortisol 40V, Positive-QTOF	splash10-03dl-7890000000-9c64a12ae1a6fb8f019e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Epicortisol 10V, Negative-QTOF	splash10-001i-0009000000-2712f218bf0ed0330a2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Epicortisol 20V, Negative-QTOF	splash10-0gx0-0009000000-1c71dbe2114ec1a8c210	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Epicortisol 40V, Negative-QTOF	splash10-0fkl-2098000000-7e5776f8455493e209d3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3640

PDB ID

Not Available

ChEBI ID

95202

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 11-Epicortisol (HMDB0244354)

MOL for HMDB0244354 (11-Epicortisol)

3D MOL for HMDB0244354 (11-Epicortisol)

3D SDF for HMDB0244354 (11-Epicortisol)

3D-SDF for HMDB0244354 (11-Epicortisol)

PDB for HMDB0244354 (11-Epicortisol)

3D PDB for HMDB0244354 (11-Epicortisol)

SMILES for HMDB0244354 (11-Epicortisol)

INCHI for HMDB0244354 (11-Epicortisol)

Structure for HMDB0244354 (11-Epicortisol)

3D Structure for HMDB0244354 (11-Epicortisol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra