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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:21:52 UTC

Update Date

2021-09-26 23:01:47 UTC

HMDB ID

HMDB0250360

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cloprednol

Description

Cloprednol 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. Based on a literature review a significant number of articles have been published on Cloprednol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cloprednol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cloprednol 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

  Mrv1652309112109222D          

 27 30  0  0  0  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.6248    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 26  1  0  0  0  0
  4 27  1  0  0  0  0
M  END

HMDB0250360
     RDKit          3D
Cloprednol
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.2531    0.1337   -1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -0.2366   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -1.4294   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488   -1.5232   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5109   -0.3859    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407   -0.4284    0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098    0.8184    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    0.8894    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    2.1569    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401    3.6840    0.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    2.0565    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    0.8008    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.4587    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -1.5440   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -2.6865    0.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.2178   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -0.1477    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -0.6306    1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    1.0427    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    2.1533    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    1.7807    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.3379   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    0.3358   -1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -0.3290    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -0.4068    1.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.9177   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -1.5021    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    1.0652   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -0.7194   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    0.3533   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -2.3556   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -2.4846   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249    1.7222    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    2.9664    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    0.7868    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.8688    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -1.9922   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -2.9142    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -0.8354   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -2.1001   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -1.5544    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    0.0824    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -1.0299    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    1.1532   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    2.3209    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    3.0788    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    2.4558   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866    1.7876    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -0.5773   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191   -1.6783   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -0.1696   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -0.8378    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8  2  1  0
 19 12  1  0
 13  2  1  0
 22 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
M  END

  Mrv1652309112109222D          

 27 30  0  0  0  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.6248    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 26  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250360

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(O)C3C(C=C(Cl)C4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3

> <INCHI_KEY>
YTJIBEDMAQUYSZ-UHFFFAOYSA-N

> <FORMULA>
C21H25ClO5

> <MOLECULAR_WEIGHT>
392.88

> <EXACT_MASS>
392.1390516

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.54168629605343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-chloro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-5-one

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.1478313666666655

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.86331540000544

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584111615213818

> <JCHEM_PKA_STRONGEST_BASIC>
-2.856097984290063

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
104.32609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-chloro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250360
     RDKit          3D
Cloprednol
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.2531    0.1337   -1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -0.2366   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -1.4294   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488   -1.5232   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5109   -0.3859    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407   -0.4284    0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098    0.8184    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    0.8894    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    2.1569    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401    3.6840    0.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    2.0565    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    0.8008    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.4587    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -1.5440   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -2.6865    0.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.2178   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -0.1477    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -0.6306    1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    1.0427    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    2.1533    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    1.7807    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.3379   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    0.3358   -1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -0.3290    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -0.4068    1.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.9177   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -1.5021    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    1.0652   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -0.7194   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    0.3533   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -2.3556   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -2.4846   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249    1.7222    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    2.9664    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    0.7868    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.8688    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -1.9922   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -2.9142    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -0.8354   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -2.1001   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -1.5544    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    0.0824    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -1.0299    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    1.1532   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    2.3209    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    3.0788    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    2.4558   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866    1.7876    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -0.5773   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191   -1.6783   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -0.1696   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -0.8378    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8  2  1  0
 19 12  1  0
 13  2  1  0
 22 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.357   2.399   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.552   3.927   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.583   1.467   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.003   2.062   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.163   3.327   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       2.796  -3.033   0.000  0.00  0.00          Cl+0
HETATM   27  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11   15                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10                                                            
CONECT   16    6   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    5   18   25                                             
CONECT   25   24                                                            
CONECT   26   17                                                            
CONECT   27    4                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0250360
HETATM    1  C1  UNL     1      -2.253   0.134  -1.910  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.660  -0.237  -0.450  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.475  -1.429  -0.633  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.749  -1.523  -0.413  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.511  -0.386   0.064  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.741  -0.428   0.288  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.710   0.818   0.260  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.422   0.889   0.032  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.682   2.157   0.316  1.00  0.00           C  
HETATM   10 CL1  UNL     1      -3.540   3.684   0.208  1.00  0.00          CL  
HETATM   11  C9  UNL     1      -1.431   2.056   0.648  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.707   0.801   0.762  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.374  -0.459   0.356  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.517  -1.544  -0.194  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.458  -2.687   0.650  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.885  -1.218  -0.546  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.498  -0.148   0.317  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.510  -0.631   1.728  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.620   1.043   0.061  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.408   2.153   0.645  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.846   1.781   0.334  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.810   0.338  -0.188  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.791   0.336  -1.585  1.00  0.00           O  
HETATM   24  C20 UNL     1       3.997  -0.329   0.346  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.179  -0.407   1.533  1.00  0.00           O  
HETATM   26  C21 UNL     1       4.992  -0.918  -0.567  1.00  0.00           C  
HETATM   27  O5  UNL     1       6.047  -1.502   0.147  1.00  0.00           O  
HETATM   28  H1  UNL     1      -1.696   1.065  -1.941  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.846  -0.719  -2.445  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.230   0.353  -2.417  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.926  -2.356  -1.004  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.253  -2.485  -0.593  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.225   1.722   0.621  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.892   2.966   0.852  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.388   0.787   1.859  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.787  -0.869   1.314  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.937  -1.992  -1.147  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.422  -2.914   0.810  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.942  -0.835  -1.604  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.525  -2.100  -0.498  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.163  -1.554   1.732  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.863   0.082   2.470  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.508  -1.030   1.986  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.518   1.153  -1.028  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.227   2.321   1.716  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.193   3.079   0.037  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.320   2.456  -0.382  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.387   1.788   1.324  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.943  -0.577  -1.900  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.519  -1.678  -1.222  1.00  0.00           H  
HETATM   51  H24 UNL     1       5.462  -0.170  -1.240  1.00  0.00           H  
HETATM   52  H25 UNL     1       6.674  -0.838   0.495  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    8   13
CONECT    3    4    4   31
CONECT    4    5   32
CONECT    5    6    6    7
CONECT    7    8    8   33
CONECT    8    9
CONECT    9   10   11   11
CONECT   11   12   34
CONECT   12   13   19   35
CONECT   13   14   36
CONECT   14   15   16   37
CONECT   15   38
CONECT   16   17   39   40
CONECT   17   18   19   22
CONECT   18   41   42   43
CONECT   19   20   44
CONECT   20   21   45   46
CONECT   21   22   47   48
CONECT   22   23   24
CONECT   23   49
CONECT   24   25   25   26
CONECT   26   27   50   51
CONECT   27   52
END

HMDB0250360
     RDKit          3D
Cloprednol
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.2531    0.1337   -1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -0.2366   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -1.4294   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488   -1.5232   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5109   -0.3859    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407   -0.4284    0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098    0.8184    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    0.8894    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    2.1569    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401    3.6840    0.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    2.0565    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    0.8008    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.4587    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -1.5440   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -2.6865    0.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.2178   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -0.1477    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -0.6306    1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    1.0427    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    2.1533    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    1.7807    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.3379   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    0.3358   -1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -0.3290    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -0.4068    1.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.9177   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -1.5021    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    1.0652   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -0.7194   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    0.3533   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -2.3556   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -2.4846   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249    1.7222    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    2.9664    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    0.7868    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.8688    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -1.9922   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -2.9142    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -0.8354   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -2.1001   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -1.5544    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    0.0824    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -1.0299    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    1.1532   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    2.3209    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    3.0788    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    2.4558   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866    1.7876    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -0.5773   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191   -1.6783   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -0.1696   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -0.8378    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8  2  1  0
 19 12  1  0
 13  2  1  0
 22 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₅ClO₅

Average Molecular Weight

392.88

Monoisotopic Molecular Weight

392.1390516

IUPAC Name

8-chloro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-5-one

Traditional Name

8-chloro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-5-one

CAS Registry Number

Not Available

SMILES

CC12CC(O)C3C(C=C(Cl)C4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO

InChI Identifier

InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3

InChI Key

YTJIBEDMAQUYSZ-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

21-hydroxysteroid
Progestogin-skeleton
Pregnane-skeleton
20-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
Oxosteroid
Halo-steroid
6-halo-steroid
3-oxosteroid
3-oxo-delta-1,4-steroid
Delta-1,4-steroid
Tertiary alcohol
Cyclic alcohol
Alpha-hydroxy ketone
Cyclic ketone
Secondary alcohol
Ketone
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0250360)

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	1.94	ALOGPS
logP	1.15	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-2.9	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	104.33 m³·mol⁻¹	ChemAxon
Polarizability	40.54 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]-	226.99	30932474
DeepCCS	[M+Na]+	202.218	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	188.9	32859911
AllCCS	[M+NH4]+	193.8	32859911
AllCCS	[M+Na]+	194.5	32859911
AllCCS	[M-H]-	195.1	32859911
AllCCS	[M+Na-2H]-	195.5	32859911
AllCCS	[M+HCOO]-	196.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cloprednol	CC12CC(O)C3C(C=C(Cl)C4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO	3937.0	Standard polar	33892256
Cloprednol	CC12CC(O)C3C(C=C(Cl)C4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO	2767.8	Standard non polar	33892256
Cloprednol	CC12CC(O)C3C(C=C(Cl)C4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO	3444.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cloprednol,4TMS,isomer #1	CC12C=CC(=O)C=C1C(Cl)=CC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3225.4	Semi standard non polar	33892256
Cloprednol,4TMS,isomer #1	CC12C=CC(=O)C=C1C(Cl)=CC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3288.7	Standard non polar	33892256
Cloprednol,4TMS,isomer #1	CC12C=CC(=O)C=C1C(Cl)=CC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3687.6	Standard polar	33892256
Cloprednol,4TBDMS,isomer #1	CC12C=CC(=O)C=C1C(Cl)=CC1C2C(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	4116.0	Semi standard non polar	33892256
Cloprednol,4TBDMS,isomer #1	CC12C=CC(=O)C=C1C(Cl)=CC1C2C(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	4092.6	Standard non polar	33892256
Cloprednol,4TBDMS,isomer #1	CC12C=CC(=O)C=C1C(Cl)=CC1C2C(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	3965.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c3c-6789000000-18ed6c7735db4da34f21	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloprednol GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloprednol 10V, Positive-QTOF	splash10-0006-0009000000-f814d7d76ce680a2f468	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloprednol 20V, Positive-QTOF	splash10-00mp-0209000000-0f0c218c7a8afcb75c82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloprednol 40V, Positive-QTOF	splash10-00fr-1392000000-2a8b321c80f43dea7516	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloprednol 10V, Negative-QTOF	splash10-03di-0009000000-c931526d136319b08b67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloprednol 20V, Negative-QTOF	splash10-03ec-0009000000-e48185b349b876fb18c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloprednol 40V, Negative-QTOF	splash10-001i-7009000000-6c57b604ace563056c18	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

10669850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cloprednol

METLIN ID

Not Available

PubChem Compound

12850146

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Cloprednol (HMDB0250360)

MOL for HMDB0250360 (Cloprednol)

3D MOL for HMDB0250360 (Cloprednol)

3D SDF for HMDB0250360 (Cloprednol)

3D-SDF for HMDB0250360 (Cloprednol)

PDB for HMDB0250360 (Cloprednol)

3D PDB for HMDB0250360 (Cloprednol)

SMILES for HMDB0250360 (Cloprednol)

INCHI for HMDB0250360 (Cloprednol)

Structure for HMDB0250360 (Cloprednol)

3D Structure for HMDB0250360 (Cloprednol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra